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new input (dropped all printkeys, not fully functional.

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svn-origin-rev: 4297
This commit is contained in:
Mohamed Fawzi 2005-12-02 00:25:50 +00:00
parent f97138bf4a
commit 5d144b942d
280 changed files with 75015 additions and 73858 deletions
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77
tests/Fist/C11H24.inp
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@ -1,38 +1,41 @@
&CP2K
PROGRAM FIST
PROJECT undecane
IOLEVEL 1
FFTLIB FFTSG
RUN_TYPE GEO_OPT
&END
&PRINT LOW
&END
&GEOOPT
OPTIMIZER BFGS
MAX_ITER 0
&END
&TOPOLOGY
coord_file sample_pdb/C11H24.pdb
coordinate pdb
CHARGE_BETA
&END
&EWALD
units angstrom
ewald_type spme
ewald_param .44 24 6
&END
&FORCE_FIELD
PARMFILE CHM sample_pot/butane.pot
&END
PARMFILE CHM charmm.pot
&CELL
UNIT ANGSTROM
ABC 30.0 30.0 30.0
&END
&FORCE_EVAL
&MM
&FORCEFIELD
parmfile sample_pot/butane.pot
parmtype CHM
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE spme
ALPHA .44
GMAX 24
O_SPLINE 6
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 30.0 30.0 30.0
UNIT ANGSTROM
&END CELL
&TOPOLOGY
CHARGE_BETA
COORD_FILE sample_pdb/C11H24.pdb
COORDINATE pdb
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL LOW
PROGRAM FIST
PROJECT undecane
RUN_TYPE GEO_OPT
&END GLOBAL
&MOTION
&GEOOPT
MAX_ITER 0
OPTIMIZER BFGS
&END GEOOPT
&END MOTION

353
tests/Fist/H2O-32_NPT.inp
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@ -1,163 +1,192 @@
&CP2K
PROGRAM Fist
PROJECT H2O
IOLEVEL 1
FFTLIB FFTW
RUN_TYPE MD
&END
&MD
ensemble: npt_i (nve,nvt,npt_i,npt_f)
steps: 10000
timestep: 2.5 fs time step [fs]
temperature: 300.0 temperature [K]
restart: init start type (pos,posvel)
constraints: on
nose_parameter: &
length: 3 &
Yoshida: 3 &
timecon: 1000 fs &
mts: 2
barostat_parameter: &
pressure: 0. &
timecon: 1000 fs
print files 50
print screen 50
&END
&TOPOLOGY
FORCEFIELD ON
NHCOPT MOLECULE
&END
&EWALD
units angstrom
ewald_type spme
ewald_param .5 21 6
&END
&CONSTRAINTS
g3x3 add 1 1 2 3 1.8897268 1.8897268 3.0859239
&END
&FORCE_FIELD
charges
O -0.8476
H 0.4238
end
bonds
harmonic O H 0. 1.8
end
bends
harmonic H O H 0. 1.8
end
nonbonded
LENNARD-JONES O O 78.198 3.166 11.4
LENNARD-JONES O H 0.0 3.6705 11.4
LENNARD-JONES H H 0.0 3.30523 11.4
end
&END
&CELL
UNIT ANGSTROM
ABC 9.865 9.865 9.865
&END
&COORD
O -4.583 5.333 1.560 H2O
H -3.777 5.331 0.943 H2O
H -5.081 4.589 1.176 H2O
O -0.083 4.218 0.070 H2O
H -0.431 3.397 0.609 H2O
H 0.377 3.756 -0.688 H2O
O -1.488 2.692 4.125 H2O
H -2.465 2.433 3.916 H2O
H -1.268 2.145 4.952 H2O
O -2.461 -2.548 -6.136 H2O
H -1.892 -2.241 -6.921 H2O
H -1.970 -3.321 -5.773 H2O
O 4.032 0.161 2.183 H2O
H 4.272 -0.052 1.232 H2O
H 4.044 -0.760 2.641 H2O
O 2.950 -3.497 -1.006 H2O
H 2.599 -3.901 -0.129 H2O
H 3.193 -4.283 -1.533 H2O
O -2.890 -4.797 -2.735 H2O
H -2.810 -5.706 -2.297 H2O
H -2.437 -4.128 -2.039 H2O
O -0.553 0.922 -3.731 H2O
H -0.163 1.552 -3.085 H2O
H -1.376 0.544 -3.469 H2O
O 4.179 4.017 4.278 H2O
H 3.275 3.832 3.876 H2O
H 4.658 4.492 3.572 H2O
O 5.739 1.425 3.944 H2O
H 5.125 2.066 4.346 H2O
H 5.173 1.181 3.097 H2O
O 0.988 -0.760 -5.445 H2O
H 1.640 -1.372 -4.989 H2O
H 0.546 -0.220 -4.762 H2O
O -0.748 1.985 1.249 H2O
H -0.001 1.490 1.540 H2O
H -1.160 2.255 2.109 H2O
O 4.127 -0.234 -3.149 H2O
H 5.022 -0.436 -3.428 H2O
H 3.540 -0.918 -3.601 H2O
O -2.473 2.768 -1.395 H2O
H -1.533 2.719 -1.214 H2O
H -2.702 1.808 -1.479 H2O
O -0.124 -2.116 2.404 H2O
H 0.612 -2.593 2.010 H2O
H 0.265 -1.498 3.089 H2O
O 0.728 2.823 -2.190 H2O
H 0.646 3.694 -2.685 H2O
H 1.688 2.705 -1.947 H2O
O 4.256 -5.427 -2.644 H2O
H 5.222 -5.046 -2.479 H2O
H 4.174 -5.628 -3.593 H2O
O -3.178 -0.508 -4.227 H2O
H -2.762 -1.221 -4.818 H2O
H -3.603 0.073 -4.956 H2O
O -1.449 5.300 -4.805 H2O
H -1.397 4.470 -5.317 H2O
H -2.102 5.091 -4.067 H2O
O 3.354 2.192 -1.755 H2O
H 3.407 1.433 -2.405 H2O
H 3.971 2.958 -2.196 H2O
O 1.773 -4.018 1.769 H2O
H 1.121 -4.532 1.201 H2O
H 1.975 -4.529 2.618 H2O
O 1.526 1.384 2.712 H2O
H 2.317 1.070 2.251 H2O
H 1.353 0.657 3.364 H2O
O 2.711 -2.398 -4.253 H2O
H 2.202 -3.257 -4.120 H2O
H 3.305 -2.610 -5.099 H2O
O 6.933 0.093 -1.393 H2O
H 6.160 -0.137 -0.795 H2O
H 6.748 -0.394 -2.229 H2O
O -5.605 -2.549 3.151 H2O
H -4.756 -2.503 3.616 H2O
H -5.473 -3.187 2.378 H2O
O 0.821 -4.406 6.516 H2O
H 0.847 -3.675 7.225 H2O
H -0.014 -4.240 5.988 H2O
O 1.577 3.933 3.762 H2O
H 1.221 2.975 3.640 H2O
H 1.367 4.126 4.659 H2O
O -2.111 -3.741 -0.219 H2O
H -1.378 -4.425 -0.036 H2O
H -1.825 -2.775 0.003 H2O
O 0.926 -1.961 -2.063 H2O
H 0.149 -1.821 -1.402 H2O
H 1.725 -2.303 -1.536 H2O
O 4.531 -1.030 -0.547 H2O
H 4.290 -1.980 -0.581 H2O
H 4.292 -0.597 -1.390 H2O
O -0.740 -1.262 -0.029 H2O
H -1.272 -0.422 -0.099 H2O
H -0.403 -1.349 0.873 H2O
O 3.655 3.021 0.988 H2O
H 2.706 3.053 1.282 H2O
H 3.542 2.615 0.020 H2O
&END
&FORCE_EVAL
&MM
&FORCEFIELD
&BEND
ATOMS H O H
K 0.
THETA0 1.8
&END BEND
&BOND
ATOMS O H
K 0.
R0 1.8
&END BOND
&CHARGE
ATOM O
CHARGE -0.8476
&END CHARGE
&CHARGE
ATOM H
CHARGE 0.4238
&END CHARGE
&NONBONDED
&LENNARD-JONES
atom O O
EPSILON 78.198
SIGMA 3.166
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atom O H
EPSILON 0.0
SIGMA 3.6705
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atom H H
EPSILON 0.0
SIGMA 3.30523
RCUT 11.4
&END LENNARD-JONES
&END NONBONDED
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE spme
ALPHA .5
GMAX 21
O_SPLINE 6
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 9.865 9.865 9.865
UNIT ANGSTROM
&END CELL
&CONSTRAINT
&G3X3
DISTANCES 1.8897268 1.8897268 3.0859239
MOLECULE 1
ATOMS 1 2 3
&END G3X3
&END CONSTRAINT
&COORD
O -4.583 5.333 1.560 H2O
H -3.777 5.331 0.943 H2O
H -5.081 4.589 1.176 H2O
O -0.083 4.218 0.070 H2O
H -0.431 3.397 0.609 H2O
H 0.377 3.756 -0.688 H2O
O -1.488 2.692 4.125 H2O
H -2.465 2.433 3.916 H2O
H -1.268 2.145 4.952 H2O
O -2.461 -2.548 -6.136 H2O
H -1.892 -2.241 -6.921 H2O
H -1.970 -3.321 -5.773 H2O
O 4.032 0.161 2.183 H2O
H 4.272 -0.052 1.232 H2O
H 4.044 -0.760 2.641 H2O
O 2.950 -3.497 -1.006 H2O
H 2.599 -3.901 -0.129 H2O
H 3.193 -4.283 -1.533 H2O
O -2.890 -4.797 -2.735 H2O
H -2.810 -5.706 -2.297 H2O
H -2.437 -4.128 -2.039 H2O
O -0.553 0.922 -3.731 H2O
H -0.163 1.552 -3.085 H2O
H -1.376 0.544 -3.469 H2O
O 4.179 4.017 4.278 H2O
H 3.275 3.832 3.876 H2O
H 4.658 4.492 3.572 H2O
O 5.739 1.425 3.944 H2O
H 5.125 2.066 4.346 H2O
H 5.173 1.181 3.097 H2O
O 0.988 -0.760 -5.445 H2O
H 1.640 -1.372 -4.989 H2O
H 0.546 -0.220 -4.762 H2O
O -0.748 1.985 1.249 H2O
H -0.001 1.490 1.540 H2O
H -1.160 2.255 2.109 H2O
O 4.127 -0.234 -3.149 H2O
H 5.022 -0.436 -3.428 H2O
H 3.540 -0.918 -3.601 H2O
O -2.473 2.768 -1.395 H2O
H -1.533 2.719 -1.214 H2O
H -2.702 1.808 -1.479 H2O
O -0.124 -2.116 2.404 H2O
H 0.612 -2.593 2.010 H2O
H 0.265 -1.498 3.089 H2O
O 0.728 2.823 -2.190 H2O
H 0.646 3.694 -2.685 H2O
H 1.688 2.705 -1.947 H2O
O 4.256 -5.427 -2.644 H2O
H 5.222 -5.046 -2.479 H2O
H 4.174 -5.628 -3.593 H2O
O -3.178 -0.508 -4.227 H2O
H -2.762 -1.221 -4.818 H2O
H -3.603 0.073 -4.956 H2O
O -1.449 5.300 -4.805 H2O
H -1.397 4.470 -5.317 H2O
H -2.102 5.091 -4.067 H2O
O 3.354 2.192 -1.755 H2O
H 3.407 1.433 -2.405 H2O
H 3.971 2.958 -2.196 H2O
O 1.773 -4.018 1.769 H2O
H 1.121 -4.532 1.201 H2O
H 1.975 -4.529 2.618 H2O
O 1.526 1.384 2.712 H2O
H 2.317 1.070 2.251 H2O
H 1.353 0.657 3.364 H2O
O 2.711 -2.398 -4.253 H2O
H 2.202 -3.257 -4.120 H2O
H 3.305 -2.610 -5.099 H2O
O 6.933 0.093 -1.393 H2O
H 6.160 -0.137 -0.795 H2O
H 6.748 -0.394 -2.229 H2O
O -5.605 -2.549 3.151 H2O
H -4.756 -2.503 3.616 H2O
H -5.473 -3.187 2.378 H2O
O 0.821 -4.406 6.516 H2O
H 0.847 -3.675 7.225 H2O
H -0.014 -4.240 5.988 H2O
O 1.577 3.933 3.762 H2O
H 1.221 2.975 3.640 H2O
H 1.367 4.126 4.659 H2O
O -2.111 -3.741 -0.219 H2O
H -1.378 -4.425 -0.036 H2O
H -1.825 -2.775 0.003 H2O
O 0.926 -1.961 -2.063 H2O
H 0.149 -1.821 -1.402 H2O
H 1.725 -2.303 -1.536 H2O
O 4.531 -1.030 -0.547 H2O
H 4.290 -1.980 -0.581 H2O
H 4.292 -0.597 -1.390 H2O
O -0.740 -1.262 -0.029 H2O
H -1.272 -0.422 -0.099 H2O
H -0.403 -1.349 0.873 H2O
O 3.655 3.021 0.988 H2O
H 2.706 3.053 1.282 H2O
H 3.542 2.615 0.020 H2O
&END COORD
&TOPOLOGY
NHCOPT MOLECULE
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROGRAM Fist
PROJECT H2O
RUN_TYPE MD
&END GLOBAL
&MOTION
&MD
ENSEMBLE NPT_I
STEPS 10000
TIMESTEP 2.5
TEMPERATURE 300.0
RESTART INIT
&BAROSTAT
PRESSURE 0.
TIMECON 1000
&END BAROSTAT
&NOSE
LENGTH 3
YOSHIDA 3
TIMECON 1000
MTS 2
&END NOSE
&END MD
&END MOTION

346
tests/Fist/H2O-32_PME.inp
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@ -1,160 +1,188 @@
&CP2K
PROGRAM Fist
PROJECT H2O
IOLEVEL 1
FFTLIB FFTSG
RUN_TYPE MD
&END
&MD
ensemble: nvt (nve,nvt,npt_i,npt_f)
steps: 10000
timestep: 2.5 fs time step [fs]
temperature: 300.0 temperature [K]
restart: init start type (pos,posvel)
constraints: on
nose_parameter: &
length: 3 &
Yoshida: 3 &
timecon: 1000 fs &
mts: 2
print files 50
print screen 50
&END
&TOPOLOGY
FORCEFIELD ON
NHCOPT MOLECULE
&END
&EWALD
units angstrom
ewald_type pme
ewald_param .5 11 1e-6
&END
&CONSTRAINTS
g3x3 add 1 1 2 3 1.8897268 1.8897268 3.0859239
&END
&FORCE_FIELD
charges
O -0.8476
H 0.4238
end
bonds
harmonic O H 0. 1.8
end
bends
harmonic H O H 0. 1.8
end
nonbonded
LENNARD-JONES O O 78.198 3.166 11.4
LENNARD-JONES O H 0.0 3.6705 11.4
LENNARD-JONES H H 0.0 3.30523 11.4
end
&END
&CELL
UNIT ANGSTROM
ABC 9.865 9.865 9.865
&END
&COORD
O -4.583 5.333 1.560 H2O
H -3.777 5.331 0.943 H2O
H -5.081 4.589 1.176 H2O
O -0.083 4.218 0.070 H2O
H -0.431 3.397 0.609 H2O
H 0.377 3.756 -0.688 H2O
O -1.488 2.692 4.125 H2O
H -2.465 2.433 3.916 H2O
H -1.268 2.145 4.952 H2O
O -2.461 -2.548 -6.136 H2O
H -1.892 -2.241 -6.921 H2O
H -1.970 -3.321 -5.773 H2O
O 4.032 0.161 2.183 H2O
H 4.272 -0.052 1.232 H2O
H 4.044 -0.760 2.641 H2O
O 2.950 -3.497 -1.006 H2O
H 2.599 -3.901 -0.129 H2O
H 3.193 -4.283 -1.533 H2O
O -2.890 -4.797 -2.735 H2O
H -2.810 -5.706 -2.297 H2O
H -2.437 -4.128 -2.039 H2O
O -0.553 0.922 -3.731 H2O
H -0.163 1.552 -3.085 H2O
H -1.376 0.544 -3.469 H2O
O 4.179 4.017 4.278 H2O
H 3.275 3.832 3.876 H2O
H 4.658 4.492 3.572 H2O
O 5.739 1.425 3.944 H2O
H 5.125 2.066 4.346 H2O
H 5.173 1.181 3.097 H2O
O 0.988 -0.760 -5.445 H2O
H 1.640 -1.372 -4.989 H2O
H 0.546 -0.220 -4.762 H2O
O -0.748 1.985 1.249 H2O
H -0.001 1.490 1.540 H2O
H -1.160 2.255 2.109 H2O
O 4.127 -0.234 -3.149 H2O
H 5.022 -0.436 -3.428 H2O
H 3.540 -0.918 -3.601 H2O
O -2.473 2.768 -1.395 H2O
H -1.533 2.719 -1.214 H2O
H -2.702 1.808 -1.479 H2O
O -0.124 -2.116 2.404 H2O
H 0.612 -2.593 2.010 H2O
H 0.265 -1.498 3.089 H2O
O 0.728 2.823 -2.190 H2O
H 0.646 3.694 -2.685 H2O
H 1.688 2.705 -1.947 H2O
O 4.256 -5.427 -2.644 H2O
H 5.222 -5.046 -2.479 H2O
H 4.174 -5.628 -3.593 H2O
O -3.178 -0.508 -4.227 H2O
H -2.762 -1.221 -4.818 H2O
H -3.603 0.073 -4.956 H2O
O -1.449 5.300 -4.805 H2O
H -1.397 4.470 -5.317 H2O
H -2.102 5.091 -4.067 H2O
O 3.354 2.192 -1.755 H2O
H 3.407 1.433 -2.405 H2O
H 3.971 2.958 -2.196 H2O
O 1.773 -4.018 1.769 H2O
H 1.121 -4.532 1.201 H2O
H 1.975 -4.529 2.618 H2O
O 1.526 1.384 2.712 H2O
H 2.317 1.070 2.251 H2O
H 1.353 0.657 3.364 H2O
O 2.711 -2.398 -4.253 H2O
H 2.202 -3.257 -4.120 H2O
H 3.305 -2.610 -5.099 H2O
O 6.933 0.093 -1.393 H2O
H 6.160 -0.137 -0.795 H2O
H 6.748 -0.394 -2.229 H2O
O -5.605 -2.549 3.151 H2O
H -4.756 -2.503 3.616 H2O
H -5.473 -3.187 2.378 H2O
O 0.821 -4.406 6.516 H2O
H 0.847 -3.675 7.225 H2O
H -0.014 -4.240 5.988 H2O
O 1.577 3.933 3.762 H2O
H 1.221 2.975 3.640 H2O
H 1.367 4.126 4.659 H2O
O -2.111 -3.741 -0.219 H2O
H -1.378 -4.425 -0.036 H2O
H -1.825 -2.775 0.003 H2O
O 0.926 -1.961 -2.063 H2O
H 0.149 -1.821 -1.402 H2O
H 1.725 -2.303 -1.536 H2O
O 4.531 -1.030 -0.547 H2O
H 4.290 -1.980 -0.581 H2O
H 4.292 -0.597 -1.390 H2O
O -0.740 -1.262 -0.029 H2O
H -1.272 -0.422 -0.099 H2O
H -0.403 -1.349 0.873 H2O
O 3.655 3.021 0.988 H2O
H 2.706 3.053 1.282 H2O
H 3.542 2.615 0.020 H2O
&END
&FORCE_EVAL
&MM
&FORCEFIELD
&BEND
ATOMS H O H
K 0.
THETA0 1.8
&END BEND
&BOND
ATOMS O H
K 0.
R0 1.8
&END BOND
&CHARGE
ATOM O
CHARGE -0.8476
&END CHARGE
&CHARGE
ATOM H
CHARGE 0.4238
&END CHARGE
&NONBONDED
&LENNARD-JONES
atom O O
EPSILON 78.198
SIGMA 3.166
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atom O H
EPSILON 0.0
SIGMA 3.6705
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atom H H
EPSILON 0.0
SIGMA 3.30523
RCUT 11.4
&END LENNARD-JONES
&END NONBONDED
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE pme
ALPHA .5
NS_MAX 11
EPSILON 1e-6
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 9.865 9.865 9.865
UNIT ANGSTROM
&END CELL
&CONSTRAINT
&G3X3
DISTANCES 1.8897268 1.8897268 3.0859239
MOLECULE 1
ATOMS 1 2 3
&END G3X3
&END CONSTRAINT
&COORD
O -4.583 5.333 1.560 H2O
H -3.777 5.331 0.943 H2O
H -5.081 4.589 1.176 H2O
O -0.083 4.218 0.070 H2O
H -0.431 3.397 0.609 H2O
H 0.377 3.756 -0.688 H2O
O -1.488 2.692 4.125 H2O
H -2.465 2.433 3.916 H2O
H -1.268 2.145 4.952 H2O
O -2.461 -2.548 -6.136 H2O
H -1.892 -2.241 -6.921 H2O
H -1.970 -3.321 -5.773 H2O
O 4.032 0.161 2.183 H2O
H 4.272 -0.052 1.232 H2O
H 4.044 -0.760 2.641 H2O
O 2.950 -3.497 -1.006 H2O
H 2.599 -3.901 -0.129 H2O
H 3.193 -4.283 -1.533 H2O
O -2.890 -4.797 -2.735 H2O
H -2.810 -5.706 -2.297 H2O
H -2.437 -4.128 -2.039 H2O
O -0.553 0.922 -3.731 H2O
H -0.163 1.552 -3.085 H2O
H -1.376 0.544 -3.469 H2O
O 4.179 4.017 4.278 H2O
H 3.275 3.832 3.876 H2O
H 4.658 4.492 3.572 H2O
O 5.739 1.425 3.944 H2O
H 5.125 2.066 4.346 H2O
H 5.173 1.181 3.097 H2O
O 0.988 -0.760 -5.445 H2O
H 1.640 -1.372 -4.989 H2O
H 0.546 -0.220 -4.762 H2O
O -0.748 1.985 1.249 H2O
H -0.001 1.490 1.540 H2O
H -1.160 2.255 2.109 H2O
O 4.127 -0.234 -3.149 H2O
H 5.022 -0.436 -3.428 H2O
H 3.540 -0.918 -3.601 H2O
O -2.473 2.768 -1.395 H2O
H -1.533 2.719 -1.214 H2O
H -2.702 1.808 -1.479 H2O
O -0.124 -2.116 2.404 H2O
H 0.612 -2.593 2.010 H2O
H 0.265 -1.498 3.089 H2O
O 0.728 2.823 -2.190 H2O
H 0.646 3.694 -2.685 H2O
H 1.688 2.705 -1.947 H2O
O 4.256 -5.427 -2.644 H2O
H 5.222 -5.046 -2.479 H2O
H 4.174 -5.628 -3.593 H2O
O -3.178 -0.508 -4.227 H2O
H -2.762 -1.221 -4.818 H2O
H -3.603 0.073 -4.956 H2O
O -1.449 5.300 -4.805 H2O
H -1.397 4.470 -5.317 H2O
H -2.102 5.091 -4.067 H2O
O 3.354 2.192 -1.755 H2O
H 3.407 1.433 -2.405 H2O
H 3.971 2.958 -2.196 H2O
O 1.773 -4.018 1.769 H2O
H 1.121 -4.532 1.201 H2O
H 1.975 -4.529 2.618 H2O
O 1.526 1.384 2.712 H2O
H 2.317 1.070 2.251 H2O
H 1.353 0.657 3.364 H2O
O 2.711 -2.398 -4.253 H2O
H 2.202 -3.257 -4.120 H2O
H 3.305 -2.610 -5.099 H2O
O 6.933 0.093 -1.393 H2O
H 6.160 -0.137 -0.795 H2O
H 6.748 -0.394 -2.229 H2O
O -5.605 -2.549 3.151 H2O
H -4.756 -2.503 3.616 H2O
H -5.473 -3.187 2.378 H2O
O 0.821 -4.406 6.516 H2O
H 0.847 -3.675 7.225 H2O
H -0.014 -4.240 5.988 H2O
O 1.577 3.933 3.762 H2O
H 1.221 2.975 3.640 H2O
H 1.367 4.126 4.659 H2O
O -2.111 -3.741 -0.219 H2O
H -1.378 -4.425 -0.036 H2O
H -1.825 -2.775 0.003 H2O
O 0.926 -1.961 -2.063 H2O
H 0.149 -1.821 -1.402 H2O
H 1.725 -2.303 -1.536 H2O
O 4.531 -1.030 -0.547 H2O
H 4.290 -1.980 -0.581 H2O
H 4.292 -0.597 -1.390 H2O
O -0.740 -1.262 -0.029 H2O
H -1.272 -0.422 -0.099 H2O
H -0.403 -1.349 0.873 H2O
O 3.655 3.021 0.988 H2O
H 2.706 3.053 1.282 H2O
H 3.542 2.615 0.020 H2O
&END COORD
&TOPOLOGY
NHCOPT MOLECULE
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PROGRAM Fist
PROJECT H2O
RUN_TYPE MD
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVT
STEPS 10000
TIMESTEP 2.5
TEMPERATURE 300.0
RESTART INIT
&NOSE
LENGTH 3
YOSHIDA 3
TIMECON 1000
MTS 2
&END NOSE
&END MD
&END MOTION

346
tests/Fist/H2O-32_SPME.inp
View file

@ -1,160 +1,188 @@
&CP2K
PROGRAM Fist
PROJECT H2O
IOLEVEL 1
FFTLIB FFTW
RUN_TYPE MD
&END
&MD
ensemble: nvt (nve,nvt,npt_i,npt_f)
steps: 10000
timestep: 2.5 fs time step [fs]
temperature: 300.0 temperature [K]
restart: init start type (pos,posvel)
constraints: on
nose_parameter: &
length: 3 &
Yoshida: 3 &
timecon: 1000 fs &
mts: 2
print files 50
print screen 50
&END
&TOPOLOGY
FORCEFIELD ON
NHCOPT MOLECULE
&END
&EWALD
units angstrom
ewald_type spme
ewald_param .5 21 6
&END
&CONSTRAINTS
g3x3 add 1 1 2 3 1.8897268 1.8897268 3.0859239
&END
&FORCE_FIELD
charges
O -0.8476
H 0.4238
end
bonds
harmonic O H 0. 1.8
end
bends
harmonic H O H 0. 1.8
end
nonbonded
LENNARD-JONES O O 78.198 3.166 11.4
LENNARD-JONES O H 0.0 3.6705 11.4
LENNARD-JONES H H 0.0 3.30523 11.4
end
&END
&CELL
UNIT ANGSTROM
ABC 9.865 9.865 9.865
&END
&COORD
O -4.583 5.333 1.560 H2O
H -3.777 5.331 0.943 H2O
H -5.081 4.589 1.176 H2O
O -0.083 4.218 0.070 H2O
H -0.431 3.397 0.609 H2O
H 0.377 3.756 -0.688 H2O
O -1.488 2.692 4.125 H2O
H -2.465 2.433 3.916 H2O
H -1.268 2.145 4.952 H2O
O -2.461 -2.548 -6.136 H2O
H -1.892 -2.241 -6.921 H2O
H -1.970 -3.321 -5.773 H2O
O 4.032 0.161 2.183 H2O
H 4.272 -0.052 1.232 H2O
H 4.044 -0.760 2.641 H2O
O 2.950 -3.497 -1.006 H2O
H 2.599 -3.901 -0.129 H2O
H 3.193 -4.283 -1.533 H2O
O -2.890 -4.797 -2.735 H2O
H -2.810 -5.706 -2.297 H2O
H -2.437 -4.128 -2.039 H2O
O -0.553 0.922 -3.731 H2O
H -0.163 1.552 -3.085 H2O
H -1.376 0.544 -3.469 H2O
O 4.179 4.017 4.278 H2O
H 3.275 3.832 3.876 H2O
H 4.658 4.492 3.572 H2O
O 5.739 1.425 3.944 H2O
H 5.125 2.066 4.346 H2O
H 5.173 1.181 3.097 H2O
O 0.988 -0.760 -5.445 H2O
H 1.640 -1.372 -4.989 H2O
H 0.546 -0.220 -4.762 H2O
O -0.748 1.985 1.249 H2O
H -0.001 1.490 1.540 H2O
H -1.160 2.255 2.109 H2O
O 4.127 -0.234 -3.149 H2O
H 5.022 -0.436 -3.428 H2O
H 3.540 -0.918 -3.601 H2O
O -2.473 2.768 -1.395 H2O
H -1.533 2.719 -1.214 H2O
H -2.702 1.808 -1.479 H2O
O -0.124 -2.116 2.404 H2O
H 0.612 -2.593 2.010 H2O
H 0.265 -1.498 3.089 H2O
O 0.728 2.823 -2.190 H2O
H 0.646 3.694 -2.685 H2O
H 1.688 2.705 -1.947 H2O
O 4.256 -5.427 -2.644 H2O
H 5.222 -5.046 -2.479 H2O
H 4.174 -5.628 -3.593 H2O
O -3.178 -0.508 -4.227 H2O
H -2.762 -1.221 -4.818 H2O
H -3.603 0.073 -4.956 H2O
O -1.449 5.300 -4.805 H2O
H -1.397 4.470 -5.317 H2O
H -2.102 5.091 -4.067 H2O
O 3.354 2.192 -1.755 H2O
H 3.407 1.433 -2.405 H2O
H 3.971 2.958 -2.196 H2O
O 1.773 -4.018 1.769 H2O
H 1.121 -4.532 1.201 H2O
H 1.975 -4.529 2.618 H2O
O 1.526 1.384 2.712 H2O
H 2.317 1.070 2.251 H2O
H 1.353 0.657 3.364 H2O
O 2.711 -2.398 -4.253 H2O
H 2.202 -3.257 -4.120 H2O
H 3.305 -2.610 -5.099 H2O
O 6.933 0.093 -1.393 H2O
H 6.160 -0.137 -0.795 H2O
H 6.748 -0.394 -2.229 H2O
O -5.605 -2.549 3.151 H2O
H -4.756 -2.503 3.616 H2O
H -5.473 -3.187 2.378 H2O
O 0.821 -4.406 6.516 H2O
H 0.847 -3.675 7.225 H2O
H -0.014 -4.240 5.988 H2O
O 1.577 3.933 3.762 H2O
H 1.221 2.975 3.640 H2O
H 1.367 4.126 4.659 H2O
O -2.111 -3.741 -0.219 H2O
H -1.378 -4.425 -0.036 H2O
H -1.825 -2.775 0.003 H2O
O 0.926 -1.961 -2.063 H2O
H 0.149 -1.821 -1.402 H2O
H 1.725 -2.303 -1.536 H2O
O 4.531 -1.030 -0.547 H2O
H 4.290 -1.980 -0.581 H2O
H 4.292 -0.597 -1.390 H2O
O -0.740 -1.262 -0.029 H2O
H -1.272 -0.422 -0.099 H2O
H -0.403 -1.349 0.873 H2O
O 3.655 3.021 0.988 H2O
H 2.706 3.053 1.282 H2O
H 3.542 2.615 0.020 H2O
&END
&FORCE_EVAL
&MM
&FORCEFIELD
&BEND
ATOMS H O H
K 0.
THETA0 1.8
&END BEND
&BOND
ATOMS O H
K 0.
R0 1.8
&END BOND
&CHARGE
ATOM O
CHARGE -0.8476
&END CHARGE
&CHARGE
ATOM H
CHARGE 0.4238
&END CHARGE
&NONBONDED
&LENNARD-JONES
atom O O
EPSILON 78.198
SIGMA 3.166
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atom O H
EPSILON 0.0
SIGMA 3.6705
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atom H H
EPSILON 0.0
SIGMA 3.30523
RCUT 11.4
&END LENNARD-JONES
&END NONBONDED
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE spme
ALPHA .5
GMAX 21
O_SPLINE 6
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 9.865 9.865 9.865
UNIT ANGSTROM
&END CELL
&CONSTRAINT
&G3X3
DISTANCES 1.8897268 1.8897268 3.0859239
MOLECULE 1
ATOMS 1 2 3
&END G3X3
&END CONSTRAINT
&COORD
O -4.583 5.333 1.560 H2O
H -3.777 5.331 0.943 H2O
H -5.081 4.589 1.176 H2O
O -0.083 4.218 0.070 H2O
H -0.431 3.397 0.609 H2O
H 0.377 3.756 -0.688 H2O
O -1.488 2.692 4.125 H2O
H -2.465 2.433 3.916 H2O
H -1.268 2.145 4.952 H2O
O -2.461 -2.548 -6.136 H2O
H -1.892 -2.241 -6.921 H2O
H -1.970 -3.321 -5.773 H2O
O 4.032 0.161 2.183 H2O
H 4.272 -0.052 1.232 H2O
H 4.044 -0.760 2.641 H2O
O 2.950 -3.497 -1.006 H2O
H 2.599 -3.901 -0.129 H2O
H 3.193 -4.283 -1.533 H2O
O -2.890 -4.797 -2.735 H2O
H -2.810 -5.706 -2.297 H2O
H -2.437 -4.128 -2.039 H2O
O -0.553 0.922 -3.731 H2O
H -0.163 1.552 -3.085 H2O
H -1.376 0.544 -3.469 H2O
O 4.179 4.017 4.278 H2O
H 3.275 3.832 3.876 H2O
H 4.658 4.492 3.572 H2O
O 5.739 1.425 3.944 H2O
H 5.125 2.066 4.346 H2O
H 5.173 1.181 3.097 H2O
O 0.988 -0.760 -5.445 H2O
H 1.640 -1.372 -4.989 H2O
H 0.546 -0.220 -4.762 H2O
O -0.748 1.985 1.249 H2O
H -0.001 1.490 1.540 H2O
H -1.160 2.255 2.109 H2O
O 4.127 -0.234 -3.149 H2O
H 5.022 -0.436 -3.428 H2O
H 3.540 -0.918 -3.601 H2O
O -2.473 2.768 -1.395 H2O
H -1.533 2.719 -1.214 H2O
H -2.702 1.808 -1.479 H2O
O -0.124 -2.116 2.404 H2O
H 0.612 -2.593 2.010 H2O
H 0.265 -1.498 3.089 H2O
O 0.728 2.823 -2.190 H2O
H 0.646 3.694 -2.685 H2O
H 1.688 2.705 -1.947 H2O
O 4.256 -5.427 -2.644 H2O
H 5.222 -5.046 -2.479 H2O
H 4.174 -5.628 -3.593 H2O
O -3.178 -0.508 -4.227 H2O
H -2.762 -1.221 -4.818 H2O
H -3.603 0.073 -4.956 H2O
O -1.449 5.300 -4.805 H2O
H -1.397 4.470 -5.317 H2O
H -2.102 5.091 -4.067 H2O
O 3.354 2.192 -1.755 H2O
H 3.407 1.433 -2.405 H2O
H 3.971 2.958 -2.196 H2O
O 1.773 -4.018 1.769 H2O
H 1.121 -4.532 1.201 H2O
H 1.975 -4.529 2.618 H2O
O 1.526 1.384 2.712 H2O
H 2.317 1.070 2.251 H2O
H 1.353 0.657 3.364 H2O
O 2.711 -2.398 -4.253 H2O
H 2.202 -3.257 -4.120 H2O
H 3.305 -2.610 -5.099 H2O
O 6.933 0.093 -1.393 H2O
H 6.160 -0.137 -0.795 H2O
H 6.748 -0.394 -2.229 H2O
O -5.605 -2.549 3.151 H2O
H -4.756 -2.503 3.616 H2O
H -5.473 -3.187 2.378 H2O
O 0.821 -4.406 6.516 H2O
H 0.847 -3.675 7.225 H2O
H -0.014 -4.240 5.988 H2O
O 1.577 3.933 3.762 H2O
H 1.221 2.975 3.640 H2O
H 1.367 4.126 4.659 H2O
O -2.111 -3.741 -0.219 H2O
H -1.378 -4.425 -0.036 H2O
H -1.825 -2.775 0.003 H2O
O 0.926 -1.961 -2.063 H2O
H 0.149 -1.821 -1.402 H2O
H 1.725 -2.303 -1.536 H2O
O 4.531 -1.030 -0.547 H2O
H 4.290 -1.980 -0.581 H2O
H 4.292 -0.597 -1.390 H2O
O -0.740 -1.262 -0.029 H2O
H -1.272 -0.422 -0.099 H2O
H -0.403 -1.349 0.873 H2O
O 3.655 3.021 0.988 H2O
H 2.706 3.053 1.282 H2O
H 3.542 2.615 0.020 H2O
&END COORD
&TOPOLOGY
NHCOPT MOLECULE
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROGRAM Fist
PROJECT H2O
RUN_TYPE MD
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVT
STEPS 10000
TIMESTEP 2.5
TEMPERATURE 300.0
RESTART INIT
&NOSE
LENGTH 3
YOSHIDA 3
TIMECON 1000
MTS 2
&END NOSE
&END MD
&END MOTION

345
tests/Fist/H2O-32_ewald.inp
View file

@ -1,160 +1,187 @@
&CP2K
PROGRAM Fist
PROJECT H2O
IOLEVEL 1
FFTLIB FFTSG
RUN_TYPE MD
&END
&MD
ensemble: nvt (nve,nvt,npt_i,npt_f)
steps: 10000
timestep: 2.5 fs time step [fs]
temperature: 300.0 temperature [K]
restart: init start type (pos,posvel)
constraints: on
nose_parameter: &
length: 3 &
Yoshida: 3 &
timecon: 1000 fs &
mts: 2
print files 50
print screen 50
&END
&TOPOLOGY
FORCEFIELD ON
NHCOPT MOLECULE
&END
&EWALD
units angstrom
ewald_type ewald
ewald_param .5 21 1e-30
&END
&CONSTRAINTS
g3x3 add 1 1 2 3 1.8897268 1.8897268 3.0859239
&END
&FORCE_FIELD
charges
O -0.8476
H 0.4238
end
bonds
harmonic O H 0. 1.8
end
bends
harmonic H O H 0. 1.8
end
nonbonded
LENNARD-JONES O O 78.198 3.166 11.4
LENNARD-JONES O H 0.0 3.6705 11.4
LENNARD-JONES H H 0.0 3.30523 11.4
end
&END
&CELL
UNIT ANGSTROM
ABC 9.865 9.865 9.865
&END
&COORD
O -4.583 5.333 1.560 H2O
H -3.777 5.331 0.943 H2O
H -5.081 4.589 1.176 H2O
O -0.083 4.218 0.070 H2O
H -0.431 3.397 0.609 H2O
H 0.377 3.756 -0.688 H2O
O -1.488 2.692 4.125 H2O
H -2.465 2.433 3.916 H2O
H -1.268 2.145 4.952 H2O
O -2.461 -2.548 -6.136 H2O
H -1.892 -2.241 -6.921 H2O
H -1.970 -3.321 -5.773 H2O
O 4.032 0.161 2.183 H2O
H 4.272 -0.052 1.232 H2O
H 4.044 -0.760 2.641 H2O
O 2.950 -3.497 -1.006 H2O
H 2.599 -3.901 -0.129 H2O
H 3.193 -4.283 -1.533 H2O
O -2.890 -4.797 -2.735 H2O
H -2.810 -5.706 -2.297 H2O
H -2.437 -4.128 -2.039 H2O
O -0.553 0.922 -3.731 H2O
H -0.163 1.552 -3.085 H2O
H -1.376 0.544 -3.469 H2O
O 4.179 4.017 4.278 H2O
H 3.275 3.832 3.876 H2O
H 4.658 4.492 3.572 H2O
O 5.739 1.425 3.944 H2O
H 5.125 2.066 4.346 H2O
H 5.173 1.181 3.097 H2O
O 0.988 -0.760 -5.445 H2O
H 1.640 -1.372 -4.989 H2O
H 0.546 -0.220 -4.762 H2O
O -0.748 1.985 1.249 H2O
H -0.001 1.490 1.540 H2O
H -1.160 2.255 2.109 H2O
O 4.127 -0.234 -3.149 H2O
H 5.022 -0.436 -3.428 H2O
H 3.540 -0.918 -3.601 H2O
O -2.473 2.768 -1.395 H2O
H -1.533 2.719 -1.214 H2O
H -2.702 1.808 -1.479 H2O
O -0.124 -2.116 2.404 H2O
H 0.612 -2.593 2.010 H2O
H 0.265 -1.498 3.089 H2O
O 0.728 2.823 -2.190 H2O
H 0.646 3.694 -2.685 H2O
H 1.688 2.705 -1.947 H2O
O 4.256 -5.427 -2.644 H2O
H 5.222 -5.046 -2.479 H2O
H 4.174 -5.628 -3.593 H2O
O -3.178 -0.508 -4.227 H2O
H -2.762 -1.221 -4.818 H2O
H -3.603 0.073 -4.956 H2O
O -1.449 5.300 -4.805 H2O
H -1.397 4.470 -5.317 H2O
H -2.102 5.091 -4.067 H2O
O 3.354 2.192 -1.755 H2O
H 3.407 1.433 -2.405 H2O
H 3.971 2.958 -2.196 H2O
O 1.773 -4.018 1.769 H2O
H 1.121 -4.532 1.201 H2O
H 1.975 -4.529 2.618 H2O
O 1.526 1.384 2.712 H2O
H 2.317 1.070 2.251 H2O
H 1.353 0.657 3.364 H2O
O 2.711 -2.398 -4.253 H2O
H 2.202 -3.257 -4.120 H2O
H 3.305 -2.610 -5.099 H2O
O 6.933 0.093 -1.393 H2O
H 6.160 -0.137 -0.795 H2O
H 6.748 -0.394 -2.229 H2O
O -5.605 -2.549 3.151 H2O
H -4.756 -2.503 3.616 H2O
H -5.473 -3.187 2.378 H2O
O 0.821 -4.406 6.516 H2O
H 0.847 -3.675 7.225 H2O
H -0.014 -4.240 5.988 H2O
O 1.577 3.933 3.762 H2O
H 1.221 2.975 3.640 H2O
H 1.367 4.126 4.659 H2O
O -2.111 -3.741 -0.219 H2O
H -1.378 -4.425 -0.036 H2O
H -1.825 -2.775 0.003 H2O
O 0.926 -1.961 -2.063 H2O
H 0.149 -1.821 -1.402 H2O
H 1.725 -2.303 -1.536 H2O
O 4.531 -1.030 -0.547 H2O
H 4.290 -1.980 -0.581 H2O
H 4.292 -0.597 -1.390 H2O
O -0.740 -1.262 -0.029 H2O
H -1.272 -0.422 -0.099 H2O
H -0.403 -1.349 0.873 H2O
O 3.655 3.021 0.988 H2O
H 2.706 3.053 1.282 H2O
H 3.542 2.615 0.020 H2O
&END
&FORCE_EVAL
&MM
&FORCEFIELD
&BEND
ATOMS H O H
K 0.
THETA0 1.8
&END BEND
&BOND
ATOMS O H
K 0.
R0 1.8
&END BOND
&CHARGE
ATOM O
CHARGE -0.8476
&END CHARGE
&CHARGE
ATOM H
CHARGE 0.4238
&END CHARGE
&NONBONDED
&LENNARD-JONES
atom O O
EPSILON 78.198
SIGMA 3.166
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atom O H
EPSILON 0.0
SIGMA 3.6705
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atom H H
EPSILON 0.0
SIGMA 3.30523
RCUT 11.4
&END LENNARD-JONES
&END NONBONDED
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE ewald
ALPHA .5
GMAX 21
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 9.865 9.865 9.865
UNIT ANGSTROM
&END CELL
&CONSTRAINT
&G3X3
DISTANCES 1.8897268 1.8897268 3.0859239
MOLECULE 1
ATOMS 1 2 3
&END G3X3
&END CONSTRAINT
&COORD
O -4.583 5.333 1.560 H2O
H -3.777 5.331 0.943 H2O
H -5.081 4.589 1.176 H2O
O -0.083 4.218 0.070 H2O
H -0.431 3.397 0.609 H2O
H 0.377 3.756 -0.688 H2O
O -1.488 2.692 4.125 H2O
H -2.465 2.433 3.916 H2O
H -1.268 2.145 4.952 H2O
O -2.461 -2.548 -6.136 H2O
H -1.892 -2.241 -6.921 H2O
H -1.970 -3.321 -5.773 H2O
O 4.032 0.161 2.183 H2O
H 4.272 -0.052 1.232 H2O
H 4.044 -0.760 2.641 H2O
O 2.950 -3.497 -1.006 H2O
H 2.599 -3.901 -0.129 H2O
H 3.193 -4.283 -1.533 H2O
O -2.890 -4.797 -2.735 H2O
H -2.810 -5.706 -2.297 H2O
H -2.437 -4.128 -2.039 H2O
O -0.553 0.922 -3.731 H2O
H -0.163 1.552 -3.085 H2O
H -1.376 0.544 -3.469 H2O
O 4.179 4.017 4.278 H2O
H 3.275 3.832 3.876 H2O
H 4.658 4.492 3.572 H2O
O 5.739 1.425 3.944 H2O
H 5.125 2.066 4.346 H2O
H 5.173 1.181 3.097 H2O
O 0.988 -0.760 -5.445 H2O
H 1.640 -1.372 -4.989 H2O
H 0.546 -0.220 -4.762 H2O
O -0.748 1.985 1.249 H2O
H -0.001 1.490 1.540 H2O
H -1.160 2.255 2.109 H2O
O 4.127 -0.234 -3.149 H2O
H 5.022 -0.436 -3.428 H2O
H 3.540 -0.918 -3.601 H2O
O -2.473 2.768 -1.395 H2O
H -1.533 2.719 -1.214 H2O
H -2.702 1.808 -1.479 H2O
O -0.124 -2.116 2.404 H2O
H 0.612 -2.593 2.010 H2O
H 0.265 -1.498 3.089 H2O
O 0.728 2.823 -2.190 H2O
H 0.646 3.694 -2.685 H2O
H 1.688 2.705 -1.947 H2O
O 4.256 -5.427 -2.644 H2O
H 5.222 -5.046 -2.479 H2O
H 4.174 -5.628 -3.593 H2O
O -3.178 -0.508 -4.227 H2O
H -2.762 -1.221 -4.818 H2O
H -3.603 0.073 -4.956 H2O
O -1.449 5.300 -4.805 H2O
H -1.397 4.470 -5.317 H2O
H -2.102 5.091 -4.067 H2O
O 3.354 2.192 -1.755 H2O
H 3.407 1.433 -2.405 H2O
H 3.971 2.958 -2.196 H2O
O 1.773 -4.018 1.769 H2O
H 1.121 -4.532 1.201 H2O
H 1.975 -4.529 2.618 H2O
O 1.526 1.384 2.712 H2O
H 2.317 1.070 2.251 H2O
H 1.353 0.657 3.364 H2O
O 2.711 -2.398 -4.253 H2O
H 2.202 -3.257 -4.120 H2O
H 3.305 -2.610 -5.099 H2O
O 6.933 0.093 -1.393 H2O
H 6.160 -0.137 -0.795 H2O
H 6.748 -0.394 -2.229 H2O
O -5.605 -2.549 3.151 H2O
H -4.756 -2.503 3.616 H2O
H -5.473 -3.187 2.378 H2O
O 0.821 -4.406 6.516 H2O
H 0.847 -3.675 7.225 H2O
H -0.014 -4.240 5.988 H2O
O 1.577 3.933 3.762 H2O
H 1.221 2.975 3.640 H2O
H 1.367 4.126 4.659 H2O
O -2.111 -3.741 -0.219 H2O
H -1.378 -4.425 -0.036 H2O
H -1.825 -2.775 0.003 H2O
O 0.926 -1.961 -2.063 H2O
H 0.149 -1.821 -1.402 H2O
H 1.725 -2.303 -1.536 H2O
O 4.531 -1.030 -0.547 H2O
H 4.290 -1.980 -0.581 H2O
H 4.292 -0.597 -1.390 H2O
O -0.740 -1.262 -0.029 H2O
H -1.272 -0.422 -0.099 H2O
H -0.403 -1.349 0.873 H2O
O 3.655 3.021 0.988 H2O
H 2.706 3.053 1.282 H2O
H 3.542 2.615 0.020 H2O
&END COORD
&TOPOLOGY
NHCOPT MOLECULE
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PROGRAM Fist
PROJECT H2O
RUN_TYPE MD
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVT
STEPS 10000
TIMESTEP 2.5
TEMPERATURE 300.0
RESTART INIT
&NOSE
LENGTH 3
YOSHIDA 3
TIMECON 1000
MTS 2
&END NOSE
&END MD
&END MOTION

94
tests/Fist/JAC.inp
View file

@ -1,49 +1,47 @@
&CP2K
PROGRAM FIST
PROJECT dhfr
IOLEVEL 1
FFTLIB FFTSG
RUN_TYPE md
&END
RUN_TYPE debug
&PRINT LOW
DISTRIBUTION
&END
&MD
ensemble: nve ensemble type (nve,nvt,npt_i,npt_f)
steps: 50 total number of steps
timestep: 0.5 fs time step [fs]
temperature: 298 temperature [K]
restart: init start type (init,pos,posvel)
constraints off
print files 100
print screen 1
&END
&TOPOLOGY
PARA_RES
COORDINATE PDB
COORD_FILE sample_pdb/5dhfr_cube.pdb
CONNECTIVITY PSF
CONN_FILE 5dhfr_cube.psf
&END
&EWALD
units angstrom
ewald_type spme
ewald_param .4 27 4
&END
&FORCE_FIELD
PARMFILE CHM sample_pot/par_all27_prot_lipid.inp
RCUT_NB 9.0
&END
PARMFILE CHM par_all22_prot.inp
&CELL
UNIT ANGSTROM
ABC 62.23 62.23 62.23
&END
&FORCE_EVAL
&MM
&FORCEFIELD
parmfile sample_pot/par_all27_prot_lipid.inp
parmtype CHM
rcut_nb 9.0
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE spme
ALPHA .4
GMAX 27
O_SPLINE 4
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 62.23 62.23 62.23
UNIT ANGSTROM
&END CELL
&TOPOLOGY
CONN_FILE 5dhfr_cube.psf
CONNECTIVITY PSF
COORD_FILE sample_pdb/5dhfr_cube.pdb
COORDINATE PDB
PARA_RES
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL LOW
PROGRAM FIST
PROJECT dhfr
RUN_TYPE md
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 50
TIMESTEP 0.5
TEMPERATURE 298
RESTART INIT
&END MD
&END MOTION

91
tests/Fist/aala.inp
View file

@ -1,59 +1,34 @@
&CP2K
PROGRAM FIST
PROJECT aala
IOLEVEL 1
FFTLIB FFTSG
RUN_TYPE debug
&END
RUN_TYPE md
&PRINT LOW
KIND_INFORMATION
&END
&TOPOLOGY
COORDINATE PDB
COORD_FILE_NAME sample_pdb/aala.pdb
CHARGE_BETA
&END
&EWALD
units angstrom
ewald_type ewald
ewald_param .07 29 4
&END
&FORCE_FIELD
PARMFILE CHM sample_pot/aala.pot
&END
&CELL
UNIT ANGSTROM
ABC 50.0 50.0 50.0
&END
COORDS
C 0.766720 0.800570 13.310850 AALA
H 0.074490 -0.059740 13.187900 AALA
H 0.176010 1.741230 13.298300 AALA
H 1.282820 0.711290 14.290800 AALA
C 1.749750 0.808290 12.206310 AALA
O 1.431020 0.462450 11.074750 AALA
N 2.986030 1.207820 12.511840 AALA
H 3.225980 1.431870 13.461590 AALA
C 4.061910 1.305470 11.551440 AALA
H 3.661780 1.681600 10.618980 AALA
C 5.120840 2.298220 12.069060 AALA
H 5.513720 1.964340 13.052310 AALA
H 4.671130 3.306150 12.199480 AALA
H 5.971670 2.387970 11.362480 AALA
C 4.710580 -0.042930 11.249150 AALA
O 4.738550 -0.953610 12.079470 AALA
N 5.232670 -0.191900 10.016100 AALA
H 5.157850 0.565250 9.355760 AALA
C 5.851850 -1.407070 9.551690 AALA
H 5.389450 -2.307820 10.017540 AALA
H 6.938710 -1.404350 9.787950 AALA
H 5.734920 -1.500550 8.448120 AALA
END
&FORCE_EVAL
&MM
&FORCEFIELD
parmfile sample_pot/aala.pot
parmtype CHM
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE ewald
ALPHA .07
GMAX 29
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 50.0 50.0 50.0
UNIT ANGSTROM
&END CELL
&TOPOLOGY
CHARGE_BETA
COORD_FILE_NAME sample_pdb/aala.pdb
COORDINATE PDB
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL LOW
PROGRAM FIST
PROJECT aala
RUN_TYPE debug
&END GLOBAL

2640
tests/Fist/al2o3.inp
View file

File diff suppressed because it is too large Load diff

164
tests/Fist/al2o3_rhombo.inp
View file

@ -1,72 +1,94 @@
&CP2K
PROJECT al2o3_rhombo
PROGRAM FIST
IOLEVEL 1
FFTLIB FFTW
RUN_TYPE DEBUG
&END
&EWALD
units angstrom
ewald_type ewald ( pme_gauss, ewald_gauss )
ewald_param .368 21 ( alpha, [gmax,{ns_max,epsilon}])
&END
&TOPOLOGY
FORCEFIELD ON
NHCOPT MOLECULE
&END
&MD
ensemble: nve (nve,nvt,npt_i,npt_f)
steps: 2000
timestep: 3. time step [fs]
temperature: 298.0 temperature [K]
restart: init start type (pos,posvel)
constraints: off
nose_parameter &
length: 1 &
Yoshida: 3 &
timecon: 1000. fs &
mts: 2
barostat_parameter: &
pressure: 0. &
timecon: 1000. fs
print files 5
print screen 1
&END
&CELL
UNIT ANGSTROM
A 5.128 0.0 0.0
B 2.92661 4.210859 0.0
C 2.92661 1.53001 3.92306
&END
&PRINT medium
&END
&FORCE_FIELD
charges
AL 1.2
O -0.8
end
nonbonded
williams AL AL 2.518e14 10.925 20.13e5 4.0
williams AL O 128.7e8 8.35 .005e6 4.0
williams O O 1.136e7 2.76 2.023e6 4.0
end
&END
&COORD
AL 3.865389 2.020786 1.380917
AL 12.606441 6.590518 4.503673
AL 7.115831 3.720083 2.542143
AL 9.355999 4.891220 3.342447
O 6.345540 4.357553 0.980765
O 5.671915 3.785567 3.703369
O 7.199680 1.903400 2.181221
O 7.562290 5.594175 2.942295
O 8.235915 3.485312 4.142751
O 8.909540 3.837469 1.741839
&END
&FORCE_EVAL
&MM
&FORCEFIELD
&CHARGE
ATOM AL
CHARGE 1.2
&END CHARGE
&CHARGE
ATOM O
CHARGE -0.8
&END CHARGE
&NONBONDED
&WILLIAMS
atom AL AL
A 2.518e14
B 10.925
C 20.13e5
RCUT 4.0
&END WILLIAMS
&WILLIAMS
atom AL O
A 128.7e8
B 8.35
C .005e6
RCUT 4.0
&END WILLIAMS
&WILLIAMS
atom O O
A 1.136e7
B 2.76
C 2.023e6
RCUT 4.0
&END WILLIAMS
&END NONBONDED
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE ewald
ALPHA .368
GMAX 21
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
A 5.128 0.0 0.0
B 2.92661 4.210859 0.0
C 2.92661 1.53001 3.92306
UNIT ANGSTROM
&END CELL
&COORD
AL 3.865389 2.020786 1.380917
AL 12.606441 6.590518 4.503673
AL 7.115831 3.720083 2.542143
AL 9.355999 4.891220 3.342447
O 6.345540 4.357553 0.980765
O 5.671915 3.785567 3.703369
O 7.199680 1.903400 2.181221
O 7.562290 5.594175 2.942295
O 8.235915 3.485312 4.142751
O 8.909540 3.837469 1.741839
&END COORD
&TOPOLOGY
NHCOPT MOLECULE
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PRINT_LEVEL MEDIUM
PROGRAM FIST
PROJECT al2o3_rhombo
RUN_TYPE DEBUG
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 2000
TIMESTEP 3.
TEMPERATURE 298.0
RESTART INIT
&BAROSTAT
PRESSURE 0.
TIMECON 1000.
&END BAROSTAT
&NOSE
LENGTH 1
YOSHIDA 3
TIMECON 1000.
MTS 2
&END NOSE
&END MD
&END MOTION

302
tests/Fist/argon.inp
View file

@ -1,151 +1,153 @@
&CP2K
PROGRAM FIST
PROJECT ar108
IOLEVEL 1
FFTLIB FFTSG
RUN_TYPE md
&END
&MD
ensemble: nve ensemble type (nve,nvt,npt_i,npt_f)
steps: 100 total number of steps
timestep: 5. fs time step [fs]
temperature: 85.0 temperature [K]
restart: init start type (init,pos,posvel)
constraints off
print files 100
print screen 1
&END
&TOPOLOGY
FORCEFIELD ON
&END
&EWALD
units angstrom
ewald_type none
&END
&FORCE_FIELD
nonbonded
LENNARD-JONES Ar Ar 119.8 3.405 8.4
end
&END
&CELL
UNIT ANGSTROM
ABC 17.1580 17.158 17.158
&END
&COORD
Ar -8.53869012951987116 -15.5816257770688615 2.85663672298278293
Ar 1.53007304829383051 9.28528179040142554 11.1777824543317941
Ar 11.9910225119590699 -7.48825329565798015 -9.96545306345559823
Ar -12.6782400030290496 -3.34105872014234606 4.07471097818485806
Ar -1.77046254278594462 -0.232459464264201887 13.2012946017273016
Ar 8.01761371186688443 -2.57249587730733298 -4.12720554747711432
Ar 8.57849517232300052 4.01396664624232002 5.57368821983998419
Ar -3.89200679277030925 -10.2930917801117356 -6.98640232289045482
Ar -3.35457160564444568 -16.1119619276890056 16.1358515626317427
Ar 9.78957155103081966 -16.2628264194939263 -5.69790857071688350
Ar 0.505143495414835719 -4.22978415759568183 12.4854171634357307
Ar 15.5632243939617503 -7.98048905093276240 2.20994708545912832
Ar -5.40741643995084953 -2.64764457113743079 -0.681485212640798199
Ar -0.983719068448489081E-01 -1.73674004862212694 -7.11915545117132265
Ar 7.52655781331927187 -5.52969969672439632 -12.8886150439489313
Ar -5.45655410995716128 0.564445754429787061 2.03902510096247536
Ar -11.8590998267164665 3.40407446386207724 3.72687933934436399
Ar 16.7175362589401821 -7.47132377347522780 -1.02274476672697889
Ar -20.4572129717055340 -5.73700807719791683 4.81845086375497811
Ar 14.8485522289272627 -1.41608633045414667 -16.0839111490847451
Ar 8.04379470511429595 -8.14033814842439263 -4.75543123809189261
Ar 12.2738439612049568 -1.70589834674486429 12.9622486199573572
Ar -0.421851806372696092 -11.1177490353157999 20.4545363332536283
Ar 2.28194341698637571 5.92083917539752136 -11.1732449877738436
Ar -13.9648466918215064 8.77923885764231926 8.07373370482465091
Ar -10.3147439499058429 6.38529561240966004 -15.3411964215061527
Ar -2.71899964647918457 -21.4890074469143855 10.8678096818980006
Ar -17.7923879123397271 -10.7840901151121251 -4.83954996524571968
Ar 5.23494138507746420 -6.79222906792632841 -6.07187690814296133
Ar 3.52448750638480446 -10.1225951872349782 2.96829048662758721
Ar -16.1586602901979361 -5.18274316385346445 8.57072694078649455
Ar -5.80982824422251287 4.32640193501643733 2.55599101868223322
Ar 6.29160109084684382 27.5741337288405717 15.0246410590392632
Ar -3.18741711710350684 23.2996469099840624 -16.8034854143018748
Ar -4.20225755039435622 9.36037725943080190 16.5891306154890081
Ar -7.64392908749747946 -9.52432384411045341 -29.8228731471089645
Ar 0.545352525792712428 13.9240554617015260 -0.383786780333776500
Ar -5.27432886808646906 -5.53813781787395865 -20.3014703747109415
Ar 22.9921850152838871 6.78619371666398941 -1.98289905290632484
Ar 19.7720034229251880 -10.2373337687313679 -3.33081818566269172
Ar 0.156776902886395425 6.59630118110908725 8.90749062505743083
Ar 5.57937381862174053 0.233106223140015806 1.02752287819280941
Ar -3.64343561800208793 3.96448881012491006 25.8752124557059595
Ar -0.248491698112870391 20.4489725648023182 -2.51220445353457666
Ar 2.93626708600658270 0.859812213376437984 9.96743307236779508
Ar 3.30384315693043895 -2.92421266591109408 -6.34927042371499883
Ar -6.15490235244551265 -6.84961480075890883 -6.46204144605644260
Ar -23.2388291761596619 -28.1213094673208666 7.13721047187827917
Ar 4.11526291325474780 2.71564143367947342 -0.852030043744060328
Ar 14.6194148692240713 2.80815182256426210 1.93601975975151541
Ar 18.9667954753247869 16.5700888519293095 13.3423444868082761
Ar -28.6124161416877705 2.84353637083477562 -9.23601973326721648
Ar -5.97004594556101331 -16.2230172568109978 -9.22928061840017477
Ar 10.0481077882725955 16.3854819569745231 5.12578711346205651
Ar -7.22508507825336643 6.34615422233080650 -0.680757463730119028
Ar -12.0138912984383506 -10.4653110276797570 -6.43434787584580103
Ar -8.53169926903037457 12.8976589212818862 -0.890361252446473683
Ar -25.3700692950848676 3.33119906434656077 -7.93917685683272722
Ar 2.90163480643285920 -12.9668181360039672 -7.94907759259854707
Ar -13.5963940986222074 11.9896580951935974 -3.55068754869933789
Ar 13.1416029517342476 4.97143783446568488 -3.50841252726170705
Ar -13.3295460955805254 16.0410015777677764 7.05282797577515375
Ar -4.15068335494176122 -19.5111913798076593 21.0255971827539376
Ar -8.42944270819351793 16.3065160593537009 -18.2887817284733885
Ar 0.788636333898691255 9.59016836817029095 22.1772606194495872
Ar -2.92606778628861974 -7.97408054890791007 -21.3519900334304964
Ar -6.39959865978756426 -4.56280461803643256 2.75533571094951402
Ar -4.04423878093174860 -14.9275965394452506 -5.58561473738824965
Ar -27.8524912514281482 0.802052180719123098 -3.02663789713126441
Ar -2.83966529645897792 7.11627121253196915 6.18547332762273783
Ar -8.68327887612401739 -6.67088300493855879 -9.15815450219801264
Ar -11.9620847111198501 -2.20956249614563038 -1.83979975374852245
Ar 22.6848553724304907 12.2047209420099971 1.01238797839832362
Ar 6.29501012040417507 -0.769712471349173866 -6.91454332254278281
Ar 3.49995546789933476 -8.00704920137973453 -0.426526631939732892
Ar 0.385154812289867643 17.8769740351009112 -17.4065226240143041
Ar 21.2288869131365736 10.2327102035561044 -13.0872200859088803
Ar 1.22082587001210396 5.83597435065779457 16.8450099266840283
Ar -7.08754036219628425 6.03412971863339109 -22.3251445579668015
Ar -0.244265849036998037E-01 17.4693605251376454 7.37116730966604194
Ar 15.0981822679441553 9.88940516251130397 -8.49382740142986670
Ar -6.57877688336587152 -15.0484532074656290 14.7230359830473887
Ar -2.22666666633409394 -4.18421900331013674 -2.47007887105670587
Ar 5.20621069851729867 -22.6565181989138011 7.39475674805799521
Ar -8.85828800414884299 -2.47510661993999781 2.35441398531938617
Ar 6.75202354538700167 0.430391383628436597 5.43492495261394382
Ar 11.9263127546080856 8.13267254152258445 2.40081132956567966
Ar -14.5507562394484040 -0.471540677239574602 -13.7058431104765983
Ar 14.1157692422228553 -2.98968593175088149 24.6842798176059546
Ar -3.35107336204723527 -0.681362546744063047 -7.37039916831594510
Ar 7.79269876443546838 3.30687615091469800 -0.732378021069576002E-01
Ar -1.13289059102623746 -17.1672835835708497 -12.9126466371968966
Ar -9.21054349522787241 -10.4846510042527843 -8.38485797788161591
Ar -6.47848777956778044 -3.90736653076878993 -10.6499668409808841
Ar 0.987874979233200667 13.7363585340729077 5.07209659800543733
Ar 8.86097814789463278 9.96103887786039799 1.09373795795780060
Ar -6.58068766844202013 -20.4019345282015756 -7.28935608176262662
Ar -0.448977062720621045 19.5862520159664086 11.0351198968750293
Ar 7.36056937465398153 -2.69594281683156067 7.26081874603436361
Ar 13.8791344546872004 12.1903465249438128 1.24889885444881155
Ar -3.65782753722175302 19.7829061761924159 -11.8161510229542408
Ar 1.49729450944005649 -5.39289977250827679 1.92445849672255198
Ar 18.5861605633917577 3.00868366398259690 2.06440131010935168
Ar 6.20730767975507014 -9.47418398815358032 5.54930507752316249
Ar 3.65054837888884753 3.43181054126032858 -4.31160813615129435
Ar 2.67862616463048520 2.29300605146530545 5.98502962150055051
Ar 24.5113122275150914 4.00733170976478448 13.1412501215423774
Ar -0.600233262008137092 3.62825631372324597 6.38411284716526772
&END
&FORCE_EVAL
&MM
&FORCEFIELD
&NONBONDED
&LENNARD-JONES
atom Ar Ar
EPSILON 119.8
SIGMA 3.405
RCUT 8.4
&END LENNARD-JONES
&END NONBONDED
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE none
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 17.1580 17.158 17.158
UNIT ANGSTROM
&END CELL
&COORD
Ar -8.53869012951987116 -15.5816257770688615 2.85663672298278293
Ar 1.53007304829383051 9.28528179040142554 11.1777824543317941
Ar 11.9910225119590699 -7.48825329565798015 -9.96545306345559823
Ar -12.6782400030290496 -3.34105872014234606 4.07471097818485806
Ar -1.77046254278594462 -0.232459464264201887 13.2012946017273016
Ar 8.01761371186688443 -2.57249587730733298 -4.12720554747711432
Ar 8.57849517232300052 4.01396664624232002 5.57368821983998419
Ar -3.89200679277030925 -10.2930917801117356 -6.98640232289045482
Ar -3.35457160564444568 -16.1119619276890056 16.1358515626317427
Ar 9.78957155103081966 -16.2628264194939263 -5.69790857071688350
Ar 0.505143495414835719 -4.22978415759568183 12.4854171634357307
Ar 15.5632243939617503 -7.98048905093276240 2.20994708545912832
Ar -5.40741643995084953 -2.64764457113743079 -0.681485212640798199
Ar -0.983719068448489081E-01 -1.73674004862212694 -7.11915545117132265
Ar 7.52655781331927187 -5.52969969672439632 -12.8886150439489313
Ar -5.45655410995716128 0.564445754429787061 2.03902510096247536
Ar -11.8590998267164665 3.40407446386207724 3.72687933934436399
Ar 16.7175362589401821 -7.47132377347522780 -1.02274476672697889
Ar -20.4572129717055340 -5.73700807719791683 4.81845086375497811
Ar 14.8485522289272627 -1.41608633045414667 -16.0839111490847451
Ar 8.04379470511429595 -8.14033814842439263 -4.75543123809189261
Ar 12.2738439612049568 -1.70589834674486429 12.9622486199573572
Ar -0.421851806372696092 -11.1177490353157999 20.4545363332536283
Ar 2.28194341698637571 5.92083917539752136 -11.1732449877738436
Ar -13.9648466918215064 8.77923885764231926 8.07373370482465091
Ar -10.3147439499058429 6.38529561240966004 -15.3411964215061527
Ar -2.71899964647918457 -21.4890074469143855 10.8678096818980006
Ar -17.7923879123397271 -10.7840901151121251 -4.83954996524571968
Ar 5.23494138507746420 -6.79222906792632841 -6.07187690814296133
Ar 3.52448750638480446 -10.1225951872349782 2.96829048662758721
Ar -16.1586602901979361 -5.18274316385346445 8.57072694078649455
Ar -5.80982824422251287 4.32640193501643733 2.55599101868223322
Ar 6.29160109084684382 27.5741337288405717 15.0246410590392632
Ar -3.18741711710350684 23.2996469099840624 -16.8034854143018748
Ar -4.20225755039435622 9.36037725943080190 16.5891306154890081
Ar -7.64392908749747946 -9.52432384411045341 -29.8228731471089645
Ar 0.545352525792712428 13.9240554617015260 -0.383786780333776500
Ar -5.27432886808646906 -5.53813781787395865 -20.3014703747109415
Ar 22.9921850152838871 6.78619371666398941 -1.98289905290632484
Ar 19.7720034229251880 -10.2373337687313679 -3.33081818566269172
Ar 0.156776902886395425 6.59630118110908725 8.90749062505743083
Ar 5.57937381862174053 0.233106223140015806 1.02752287819280941
Ar -3.64343561800208793 3.96448881012491006 25.8752124557059595
Ar -0.248491698112870391 20.4489725648023182 -2.51220445353457666
Ar 2.93626708600658270 0.859812213376437984 9.96743307236779508
Ar 3.30384315693043895 -2.92421266591109408 -6.34927042371499883
Ar -6.15490235244551265 -6.84961480075890883 -6.46204144605644260
Ar -23.2388291761596619 -28.1213094673208666 7.13721047187827917
Ar 4.11526291325474780 2.71564143367947342 -0.852030043744060328
Ar 14.6194148692240713 2.80815182256426210 1.93601975975151541
Ar 18.9667954753247869 16.5700888519293095 13.3423444868082761
Ar -28.6124161416877705 2.84353637083477562 -9.23601973326721648
Ar -5.97004594556101331 -16.2230172568109978 -9.22928061840017477
Ar 10.0481077882725955 16.3854819569745231 5.12578711346205651
Ar -7.22508507825336643 6.34615422233080650 -0.680757463730119028
Ar -12.0138912984383506 -10.4653110276797570 -6.43434787584580103
Ar -8.53169926903037457 12.8976589212818862 -0.890361252446473683
Ar -25.3700692950848676 3.33119906434656077 -7.93917685683272722
Ar 2.90163480643285920 -12.9668181360039672 -7.94907759259854707
Ar -13.5963940986222074 11.9896580951935974 -3.55068754869933789
Ar 13.1416029517342476 4.97143783446568488 -3.50841252726170705
Ar -13.3295460955805254 16.0410015777677764 7.05282797577515375
Ar -4.15068335494176122 -19.5111913798076593 21.0255971827539376
Ar -8.42944270819351793 16.3065160593537009 -18.2887817284733885
Ar 0.788636333898691255 9.59016836817029095 22.1772606194495872
Ar -2.92606778628861974 -7.97408054890791007 -21.3519900334304964
Ar -6.39959865978756426 -4.56280461803643256 2.75533571094951402
Ar -4.04423878093174860 -14.9275965394452506 -5.58561473738824965
Ar -27.8524912514281482 0.802052180719123098 -3.02663789713126441
Ar -2.83966529645897792 7.11627121253196915 6.18547332762273783
Ar -8.68327887612401739 -6.67088300493855879 -9.15815450219801264
Ar -11.9620847111198501 -2.20956249614563038 -1.83979975374852245
Ar 22.6848553724304907 12.2047209420099971 1.01238797839832362
Ar 6.29501012040417507 -0.769712471349173866 -6.91454332254278281
Ar 3.49995546789933476 -8.00704920137973453 -0.426526631939732892
Ar 0.385154812289867643 17.8769740351009112 -17.4065226240143041
Ar 21.2288869131365736 10.2327102035561044 -13.0872200859088803
Ar 1.22082587001210396 5.83597435065779457 16.8450099266840283
Ar -7.08754036219628425 6.03412971863339109 -22.3251445579668015
Ar -0.244265849036998037E-01 17.4693605251376454 7.37116730966604194
Ar 15.0981822679441553 9.88940516251130397 -8.49382740142986670
Ar -6.57877688336587152 -15.0484532074656290 14.7230359830473887
Ar -2.22666666633409394 -4.18421900331013674 -2.47007887105670587
Ar 5.20621069851729867 -22.6565181989138011 7.39475674805799521
Ar -8.85828800414884299 -2.47510661993999781 2.35441398531938617
Ar 6.75202354538700167 0.430391383628436597 5.43492495261394382
Ar 11.9263127546080856 8.13267254152258445 2.40081132956567966
Ar -14.5507562394484040 -0.471540677239574602 -13.7058431104765983
Ar 14.1157692422228553 -2.98968593175088149 24.6842798176059546
Ar -3.35107336204723527 -0.681362546744063047 -7.37039916831594510
Ar 7.79269876443546838 3.30687615091469800 -0.732378021069576002E-01
Ar -1.13289059102623746 -17.1672835835708497 -12.9126466371968966
Ar -9.21054349522787241 -10.4846510042527843 -8.38485797788161591
Ar -6.47848777956778044 -3.90736653076878993 -10.6499668409808841
Ar 0.987874979233200667 13.7363585340729077 5.07209659800543733
Ar 8.86097814789463278 9.96103887786039799 1.09373795795780060
Ar -6.58068766844202013 -20.4019345282015756 -7.28935608176262662
Ar -0.448977062720621045 19.5862520159664086 11.0351198968750293
Ar 7.36056937465398153 -2.69594281683156067 7.26081874603436361
Ar 13.8791344546872004 12.1903465249438128 1.24889885444881155
Ar -3.65782753722175302 19.7829061761924159 -11.8161510229542408
Ar 1.49729450944005649 -5.39289977250827679 1.92445849672255198
Ar 18.5861605633917577 3.00868366398259690 2.06440131010935168
Ar 6.20730767975507014 -9.47418398815358032 5.54930507752316249
Ar 3.65054837888884753 3.43181054126032858 -4.31160813615129435
Ar 2.67862616463048520 2.29300605146530545 5.98502962150055051
Ar 24.5113122275150914 4.00733170976478448 13.1412501215423774
Ar -0.600233262008137092 3.62825631372324597 6.38411284716526772
&END COORD
&TOPOLOGY
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PROGRAM FIST
PROJECT ar108
RUN_TYPE md
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 100
TIMESTEP 5.
TEMPERATURE 85.0
RESTART INIT
&END MD
&END MOTION

46901
tests/Fist/argon_nph_plastic.inp
View file

File diff suppressed because it is too large Load diff

455
tests/Fist/argon_nph_uniaxial.inp
View file

@ -1,228 +1,229 @@
&CP2K
PROGRAM FIST
PROJECT shock
IOLEVEL 1
FFTLIB FFTSG
RUN_TYPE md
&END
&MD
ensemble: nph_uniaxial ensemble type (nve,nvt,npt_i,npt_f)
steps: 10000 total number of steps
timestep: 1. fs time step [fs]
temperature: 20.0 temperature [K]
restart: init start type (init,pos,posvel)
constraints: off
Uniaxial_shock: &
timecon: 1000 fs &
v_shock: 2700. &
pressure: -400.
print files 100
print screen 100
&END
&TOPOLOGY
FORCEFIELD ON
&END
&EWALD
units angstrom
ewald_type none
&END
&FORCE_FIELD
nonbonded
LENNARD-JONES Ar Ar 119.8 3.405 5.83
end
&END
&CELL
UNIT ANGSTROM
ABC 19.9579 19.2045 18.8165
&END
&COORD
Ar 0 0 0
Ar 6.65262 0 0
Ar 13.3053 0 0
Ar 0 3.84089 0
Ar 6.65262 3.84089 0
Ar 13.3053 3.84089 0
Ar 0 7.68179 0
Ar 6.65262 7.68179 0
Ar 13.3053 7.68179 0
Ar 0 11.5227 0
Ar 6.65262 11.5227 0
Ar 13.3053 11.5227 0
Ar 0 15.3636 0
Ar 6.65262 15.3636 0
Ar 13.3053 15.3636 0
Ar 0 0 9.40823
Ar 6.65262 0 9.40823
Ar 13.3053 0 9.40823
Ar 0 3.84089 9.40823
Ar 6.65262 3.84089 9.40823
Ar 13.3053 3.84089 9.40823
Ar 0 7.68179 9.40823
Ar 6.65262 7.68179 9.40823
Ar 13.3053 7.68179 9.40823
Ar 0 11.5227 9.40823
Ar 6.65262 11.5227 9.40823
Ar 13.3053 11.5227 9.40823
Ar 0 15.3636 9.40823
Ar 6.65262 15.3636 9.40823
Ar 13.3053 15.3636 9.40823
Ar 3.32632 1.92045 0
Ar 9.97893 1.92045 0
Ar 16.6315 1.92045 0
Ar 3.32632 5.76134 0
Ar 9.97893 5.76134 0
Ar 16.6315 5.76134 0
Ar 3.32632 9.60223 0
Ar 9.97893 9.60223 0
Ar 16.6315 9.60223 0
Ar 3.32632 13.4431 0
Ar 9.97893 13.4431 0
Ar 16.6315 13.4431 0
Ar 3.32632 17.284 0
Ar 9.97893 17.284 0
Ar 16.6315 17.284 0
Ar 3.32632 1.92045 9.40823
Ar 9.97893 1.92045 9.40823
Ar 16.6315 1.92045 9.40823
Ar 3.32632 5.76134 9.40823
Ar 9.97893 5.76134 9.40823
Ar 16.6315 5.76134 9.40823
Ar 3.32632 9.60223 9.40823
Ar 9.97893 9.60223 9.40823
Ar 16.6315 9.60223 9.40823
Ar 3.32632 13.4431 9.40823
Ar 9.97893 13.4431 9.40823
Ar 16.6315 13.4431 9.40823
Ar 3.32632 17.284 9.40823
Ar 9.97893 17.284 9.40823
Ar 16.6315 17.284 9.40823
Ar 2.21754 0 3.13606
Ar 8.87013 0 3.13606
Ar 15.5228 0 3.13606
Ar 2.21754 3.84089 3.13606
Ar 8.87013 3.84089 3.13606
Ar 15.5228 3.84089 3.13606
Ar 2.21754 7.68179 3.13606
Ar 8.87013 7.68179 3.13606
Ar 15.5228 7.68179 3.13606
Ar 2.21754 11.5227 3.13606
Ar 8.87013 11.5227 3.13606
Ar 15.5228 11.5227 3.13606
Ar 2.21754 15.3636 3.13606
Ar 8.87013 15.3636 3.13606
Ar 15.5228 15.3636 3.13606
Ar 2.21754 0 12.5443
Ar 8.87013 0 12.5443
Ar 15.5228 0 12.5443
Ar 2.21754 3.84089 12.5443
Ar 8.87013 3.84089 12.5443
Ar 15.5228 3.84089 12.5443
Ar 2.21754 7.68179 12.5443
Ar 8.87013 7.68179 12.5443
Ar 15.5228 7.68179 12.5443
Ar 2.21754 11.5227 12.5443
Ar 8.87013 11.5227 12.5443
Ar 15.5228 11.5227 12.5443
Ar 2.21754 15.3636 12.5443
Ar 8.87013 15.3636 12.5443
Ar 15.5228 15.3636 12.5443
Ar 5.54386 1.92045 3.13606
Ar 12.1965 1.92045 3.13606
Ar 18.8491 1.92045 3.13606
Ar 5.54386 5.76134 3.13606
Ar 12.1965 5.76134 3.13606
Ar 18.8491 5.76134 3.13606
Ar 5.54386 9.60223 3.13606
Ar 12.1965 9.60223 3.13606
Ar 18.8491 9.60223 3.13606
Ar 5.54386 13.4431 3.13606
Ar 12.1965 13.4431 3.13606
Ar 18.8491 13.4431 3.13606
Ar 5.54386 17.284 3.13606
Ar 12.1965 17.284 3.13606
Ar 18.8491 17.284 3.13606
Ar 5.54386 1.92045 12.5443
Ar 12.1965 1.92045 12.5443
Ar 18.8491 1.92045 12.5443
Ar 5.54386 5.76134 12.5443
Ar 12.1965 5.76134 12.5443
Ar 18.8491 5.76134 12.5443
Ar 5.54386 9.60223 12.5443
Ar 12.1965 9.60223 12.5443
Ar 18.8491 9.60223 12.5443
Ar 5.54386 13.4431 12.5443
Ar 12.1965 13.4431 12.5443
Ar 18.8491 13.4431 12.5443
Ar 5.54386 17.284 12.5443
Ar 12.1965 17.284 12.5443
Ar 18.8491 17.284 12.5443
Ar 1.10877 1.92045 6.27216
Ar 7.76141 1.92045 6.27216
Ar 14.414 1.92045 6.27216
Ar 1.10877 5.76134 6.27216
Ar 7.76141 5.76134 6.27216
Ar 14.414 5.76134 6.27216
Ar 1.10877 9.60223 6.27216
Ar 7.76141 9.60223 6.27216
Ar 14.414 9.60223 6.27216
Ar 1.10877 13.4431 6.27216
Ar 7.76141 13.4431 6.27216
Ar 14.414 13.4431 6.27216
Ar 1.10877 17.284 6.27216
Ar 7.76141 17.284 6.27216
Ar 14.414 17.284 6.27216
Ar 1.10877 1.92045 15.6804
Ar 7.76141 1.92045 15.6804
Ar 14.414 1.92045 15.6804
Ar 1.10877 5.76134 15.6804
Ar 7.76141 5.76134 15.6804
Ar 14.414 5.76134 15.6804
Ar 1.10877 9.60223 15.6804
Ar 7.76141 9.60223 15.6804
Ar 14.414 9.60223 15.6804
Ar 1.10877 13.4431 15.6804
Ar 7.76141 13.4431 15.6804
Ar 14.414 13.4431 15.6804
Ar 1.10877 17.284 15.6804
Ar 7.76141 17.284 15.6804
Ar 14.414 17.284 15.6804
Ar 4.43508 0 6.27216
Ar 11.0877 0 6.27216
Ar 17.7403 0 6.27216
Ar 4.43508 3.84089 6.27216
Ar 11.0877 3.84089 6.27216
Ar 17.7403 3.84089 6.27216
Ar 4.43508 7.68179 6.27216
Ar 11.0877 7.68179 6.27216
Ar 17.7403 7.68179 6.27216
Ar 4.43508 11.5227 6.27216
Ar 11.0877 11.5227 6.27216
Ar 17.7403 11.5227 6.27216
Ar 4.43508 15.3636 6.27216
Ar 11.0877 15.3636 6.27216
Ar 17.7403 15.3636 6.27216
Ar 4.43508 0 15.6804
Ar 11.0877 0 15.6804
Ar 17.7403 0 15.6804
Ar 4.43508 3.84089 15.6804
Ar 11.0877 3.84089 15.6804
Ar 17.7403 3.84089 15.6804
Ar 4.43508 7.68179 15.6804
Ar 11.0877 7.68179 15.6804
Ar 17.7403 7.68179 15.6804
Ar 4.43508 11.5227 15.6804
Ar 11.0877 11.5227 15.6804
Ar 17.7403 11.5227 15.6804
Ar 4.43508 15.3636 15.6804
Ar 11.0877 15.3636 15.6804
Ar 17.7403 15.3636 15.6804
&END
&FORCE_EVAL
&MM
&FORCEFIELD
&NONBONDED
&LENNARD-JONES
atom Ar Ar
EPSILON 119.8
SIGMA 3.405
RCUT 5.83
&END LENNARD-JONES
&END NONBONDED
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE none
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 19.9579 19.2045 18.8165
UNIT ANGSTROM
&END CELL
&COORD
Ar 0 0 0
Ar 6.65262 0 0
Ar 13.3053 0 0
Ar 0 3.84089 0
Ar 6.65262 3.84089 0
Ar 13.3053 3.84089 0
Ar 0 7.68179 0
Ar 6.65262 7.68179 0
Ar 13.3053 7.68179 0
Ar 0 11.5227 0
Ar 6.65262 11.5227 0
Ar 13.3053 11.5227 0
Ar 0 15.3636 0
Ar 6.65262 15.3636 0
Ar 13.3053 15.3636 0
Ar 0 0 9.40823
Ar 6.65262 0 9.40823
Ar 13.3053 0 9.40823
Ar 0 3.84089 9.40823
Ar 6.65262 3.84089 9.40823
Ar 13.3053 3.84089 9.40823
Ar 0 7.68179 9.40823
Ar 6.65262 7.68179 9.40823
Ar 13.3053 7.68179 9.40823
Ar 0 11.5227 9.40823
Ar 6.65262 11.5227 9.40823
Ar 13.3053 11.5227 9.40823
Ar 0 15.3636 9.40823
Ar 6.65262 15.3636 9.40823
Ar 13.3053 15.3636 9.40823
Ar 3.32632 1.92045 0
Ar 9.97893 1.92045 0
Ar 16.6315 1.92045 0
Ar 3.32632 5.76134 0
Ar 9.97893 5.76134 0
Ar 16.6315 5.76134 0
Ar 3.32632 9.60223 0
Ar 9.97893 9.60223 0
Ar 16.6315 9.60223 0
Ar 3.32632 13.4431 0
Ar 9.97893 13.4431 0
Ar 16.6315 13.4431 0
Ar 3.32632 17.284 0
Ar 9.97893 17.284 0
Ar 16.6315 17.284 0
Ar 3.32632 1.92045 9.40823
Ar 9.97893 1.92045 9.40823
Ar 16.6315 1.92045 9.40823
Ar 3.32632 5.76134 9.40823
Ar 9.97893 5.76134 9.40823
Ar 16.6315 5.76134 9.40823
Ar 3.32632 9.60223 9.40823
Ar 9.97893 9.60223 9.40823
Ar 16.6315 9.60223 9.40823
Ar 3.32632 13.4431 9.40823
Ar 9.97893 13.4431 9.40823
Ar 16.6315 13.4431 9.40823
Ar 3.32632 17.284 9.40823
Ar 9.97893 17.284 9.40823
Ar 16.6315 17.284 9.40823
Ar 2.21754 0 3.13606
Ar 8.87013 0 3.13606
Ar 15.5228 0 3.13606
Ar 2.21754 3.84089 3.13606
Ar 8.87013 3.84089 3.13606
Ar 15.5228 3.84089 3.13606
Ar 2.21754 7.68179 3.13606
Ar 8.87013 7.68179 3.13606
Ar 15.5228 7.68179 3.13606
Ar 2.21754 11.5227 3.13606
Ar 8.87013 11.5227 3.13606
Ar 15.5228 11.5227 3.13606
Ar 2.21754 15.3636 3.13606
Ar 8.87013 15.3636 3.13606
Ar 15.5228 15.3636 3.13606
Ar 2.21754 0 12.5443
Ar 8.87013 0 12.5443
Ar 15.5228 0 12.5443
Ar 2.21754 3.84089 12.5443
Ar 8.87013 3.84089 12.5443
Ar 15.5228 3.84089 12.5443
Ar 2.21754 7.68179 12.5443
Ar 8.87013 7.68179 12.5443
Ar 15.5228 7.68179 12.5443
Ar 2.21754 11.5227 12.5443
Ar 8.87013 11.5227 12.5443
Ar 15.5228 11.5227 12.5443
Ar 2.21754 15.3636 12.5443
Ar 8.87013 15.3636 12.5443
Ar 15.5228 15.3636 12.5443
Ar 5.54386 1.92045 3.13606
Ar 12.1965 1.92045 3.13606
Ar 18.8491 1.92045 3.13606
Ar 5.54386 5.76134 3.13606
Ar 12.1965 5.76134 3.13606
Ar 18.8491 5.76134 3.13606
Ar 5.54386 9.60223 3.13606
Ar 12.1965 9.60223 3.13606
Ar 18.8491 9.60223 3.13606
Ar 5.54386 13.4431 3.13606
Ar 12.1965 13.4431 3.13606
Ar 18.8491 13.4431 3.13606
Ar 5.54386 17.284 3.13606
Ar 12.1965 17.284 3.13606
Ar 18.8491 17.284 3.13606
Ar 5.54386 1.92045 12.5443
Ar 12.1965 1.92045 12.5443
Ar 18.8491 1.92045 12.5443
Ar 5.54386 5.76134 12.5443
Ar 12.1965 5.76134 12.5443
Ar 18.8491 5.76134 12.5443
Ar 5.54386 9.60223 12.5443
Ar 12.1965 9.60223 12.5443
Ar 18.8491 9.60223 12.5443
Ar 5.54386 13.4431 12.5443
Ar 12.1965 13.4431 12.5443
Ar 18.8491 13.4431 12.5443
Ar 5.54386 17.284 12.5443
Ar 12.1965 17.284 12.5443
Ar 18.8491 17.284 12.5443
Ar 1.10877 1.92045 6.27216
Ar 7.76141 1.92045 6.27216
Ar 14.414 1.92045 6.27216
Ar 1.10877 5.76134 6.27216
Ar 7.76141 5.76134 6.27216
Ar 14.414 5.76134 6.27216
Ar 1.10877 9.60223 6.27216
Ar 7.76141 9.60223 6.27216
Ar 14.414 9.60223 6.27216
Ar 1.10877 13.4431 6.27216
Ar 7.76141 13.4431 6.27216
Ar 14.414 13.4431 6.27216
Ar 1.10877 17.284 6.27216
Ar 7.76141 17.284 6.27216
Ar 14.414 17.284 6.27216
Ar 1.10877 1.92045 15.6804
Ar 7.76141 1.92045 15.6804
Ar 14.414 1.92045 15.6804
Ar 1.10877 5.76134 15.6804
Ar 7.76141 5.76134 15.6804
Ar 14.414 5.76134 15.6804
Ar 1.10877 9.60223 15.6804
Ar 7.76141 9.60223 15.6804
Ar 14.414 9.60223 15.6804
Ar 1.10877 13.4431 15.6804
Ar 7.76141 13.4431 15.6804
Ar 14.414 13.4431 15.6804
Ar 1.10877 17.284 15.6804
Ar 7.76141 17.284 15.6804
Ar 14.414 17.284 15.6804
Ar 4.43508 0 6.27216
Ar 11.0877 0 6.27216
Ar 17.7403 0 6.27216
Ar 4.43508 3.84089 6.27216
Ar 11.0877 3.84089 6.27216
Ar 17.7403 3.84089 6.27216
Ar 4.43508 7.68179 6.27216
Ar 11.0877 7.68179 6.27216
Ar 17.7403 7.68179 6.27216
Ar 4.43508 11.5227 6.27216
Ar 11.0877 11.5227 6.27216
Ar 17.7403 11.5227 6.27216
Ar 4.43508 15.3636 6.27216
Ar 11.0877 15.3636 6.27216
Ar 17.7403 15.3636 6.27216
Ar 4.43508 0 15.6804
Ar 11.0877 0 15.6804
Ar 17.7403 0 15.6804
Ar 4.43508 3.84089 15.6804
Ar 11.0877 3.84089 15.6804
Ar 17.7403 3.84089 15.6804
Ar 4.43508 7.68179 15.6804
Ar 11.0877 7.68179 15.6804
Ar 17.7403 7.68179 15.6804
Ar 4.43508 11.5227 15.6804
Ar 11.0877 11.5227 15.6804
Ar 17.7403 11.5227 15.6804
Ar 4.43508 15.3636 15.6804
Ar 11.0877 15.3636 15.6804
Ar 17.7403 15.3636 15.6804
&END COORD
&TOPOLOGY
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PROGRAM FIST
PROJECT shock
RUN_TYPE md
&END GLOBAL
&MOTION
&MD
ENSEMBLE NPH_UNIAXIAL
STEPS 10000
TIMESTEP 1.
TEMPERATURE 20.0
RESTART INIT
&UNIAXIAL
V_SHOCK 2700.
PRESSURE -400.
&END UNIAXIAL
&END MD
&END MOTION

324
tests/Fist/argon_npt.inp
View file

@ -1,162 +1,164 @@
&CP2K
PROGRAM FIST
PROJECT ar108
IOLEVEL 1
FFTLIB FFTSG
RUN_TYPE md
&END
&MD
ensemble: npt_i ensemble type (nve,nvt,npt_i,npt_f)
steps: 10000 total number of steps
timestep: 5. fs time step [fs]
temperature: 85.0 temperature [K]
restart: init start type (init,pos,posvel)
constraints off
nose_parameter: &
length: 1 &
Yoshida: 3 &
timecon: 1000 fs &
mts: 2
barostat_parameter: &
pressure: 0. &
timecon: 1000 fs
print files 100
print screen 100
&END
&PRINT low
&END
&TOPOLOGY
FORCEFIELD ON
&END
&EWALD
units angstrom
ewald_type none
&END
&FORCE_FIELD
nonbonded
LENNARD-JONES Ar Ar 119.8 3.405 8.4
end
&END
&CELL
UNIT ANGSTROM
ABC 17.1580 17.158 17.158
&END
&COORD
Ar -8.53869012951987116 -15.5816257770688615 2.85663672298278293
Ar 1.53007304829383051 9.28528179040142554 11.1777824543317941
Ar 11.9910225119590699 -7.48825329565798015 -9.96545306345559823
Ar -12.6782400030290496 -3.34105872014234606 4.07471097818485806
Ar -1.77046254278594462 -0.232459464264201887 13.2012946017273016
Ar 8.01761371186688443 -2.57249587730733298 -4.12720554747711432
Ar 8.57849517232300052 4.01396664624232002 5.57368821983998419
Ar -3.89200679277030925 -10.2930917801117356 -6.98640232289045482
Ar -3.35457160564444568 -16.1119619276890056 16.1358515626317427
Ar 9.78957155103081966 -16.2628264194939263 -5.69790857071688350
Ar 0.505143495414835719 -4.22978415759568183 12.4854171634357307
Ar 15.5632243939617503 -7.98048905093276240 2.20994708545912832
Ar -5.40741643995084953 -2.64764457113743079 -0.681485212640798199
Ar -0.983719068448489081E-01 -1.73674004862212694 -7.11915545117132265
Ar 7.52655781331927187 -5.52969969672439632 -12.8886150439489313
Ar -5.45655410995716128 0.564445754429787061 2.03902510096247536
Ar -11.8590998267164665 3.40407446386207724 3.72687933934436399
Ar 16.7175362589401821 -7.47132377347522780 -1.02274476672697889
Ar -20.4572129717055340 -5.73700807719791683 4.81845086375497811
Ar 14.8485522289272627 -1.41608633045414667 -16.0839111490847451
Ar 8.04379470511429595 -8.14033814842439263 -4.75543123809189261
Ar 12.2738439612049568 -1.70589834674486429 12.9622486199573572
Ar -0.421851806372696092 -11.1177490353157999 20.4545363332536283
Ar 2.28194341698637571 5.92083917539752136 -11.1732449877738436
Ar -13.9648466918215064 8.77923885764231926 8.07373370482465091
Ar -10.3147439499058429 6.38529561240966004 -15.3411964215061527
Ar -2.71899964647918457 -21.4890074469143855 10.8678096818980006
Ar -17.7923879123397271 -10.7840901151121251 -4.83954996524571968
Ar 5.23494138507746420 -6.79222906792632841 -6.07187690814296133
Ar 3.52448750638480446 -10.1225951872349782 2.96829048662758721
Ar -16.1586602901979361 -5.18274316385346445 8.57072694078649455
Ar -5.80982824422251287 4.32640193501643733 2.55599101868223322
Ar 6.29160109084684382 27.5741337288405717 15.0246410590392632
Ar -3.18741711710350684 23.2996469099840624 -16.8034854143018748
Ar -4.20225755039435622 9.36037725943080190 16.5891306154890081
Ar -7.64392908749747946 -9.52432384411045341 -29.8228731471089645
Ar 0.545352525792712428 13.9240554617015260 -0.383786780333776500
Ar -5.27432886808646906 -5.53813781787395865 -20.3014703747109415
Ar 22.9921850152838871 6.78619371666398941 -1.98289905290632484
Ar 19.7720034229251880 -10.2373337687313679 -3.33081818566269172
Ar 0.156776902886395425 6.59630118110908725 8.90749062505743083
Ar 5.57937381862174053 0.233106223140015806 1.02752287819280941
Ar -3.64343561800208793 3.96448881012491006 25.8752124557059595
Ar -0.248491698112870391 20.4489725648023182 -2.51220445353457666
Ar 2.93626708600658270 0.859812213376437984 9.96743307236779508
Ar 3.30384315693043895 -2.92421266591109408 -6.34927042371499883
Ar -6.15490235244551265 -6.84961480075890883 -6.46204144605644260
Ar -23.2388291761596619 -28.1213094673208666 7.13721047187827917
Ar 4.11526291325474780 2.71564143367947342 -0.852030043744060328
Ar 14.6194148692240713 2.80815182256426210 1.93601975975151541
Ar 18.9667954753247869 16.5700888519293095 13.3423444868082761
Ar -28.6124161416877705 2.84353637083477562 -9.23601973326721648
Ar -5.97004594556101331 -16.2230172568109978 -9.22928061840017477
Ar 10.0481077882725955 16.3854819569745231 5.12578711346205651
Ar -7.22508507825336643 6.34615422233080650 -0.680757463730119028
Ar -12.0138912984383506 -10.4653110276797570 -6.43434787584580103
Ar -8.53169926903037457 12.8976589212818862 -0.890361252446473683
Ar -25.3700692950848676 3.33119906434656077 -7.93917685683272722
Ar 2.90163480643285920 -12.9668181360039672 -7.94907759259854707
Ar -13.5963940986222074 11.9896580951935974 -3.55068754869933789
Ar 13.1416029517342476 4.97143783446568488 -3.50841252726170705
Ar -13.3295460955805254 16.0410015777677764 7.05282797577515375
Ar -4.15068335494176122 -19.5111913798076593 21.0255971827539376
Ar -8.42944270819351793 16.3065160593537009 -18.2887817284733885
Ar 0.788636333898691255 9.59016836817029095 22.1772606194495872
Ar -2.92606778628861974 -7.97408054890791007 -21.3519900334304964
Ar -6.39959865978756426 -4.56280461803643256 2.75533571094951402
Ar -4.04423878093174860 -14.9275965394452506 -5.58561473738824965
Ar -27.8524912514281482 0.802052180719123098 -3.02663789713126441
Ar -2.83966529645897792 7.11627121253196915 6.18547332762273783
Ar -8.68327887612401739 -6.67088300493855879 -9.15815450219801264
Ar -11.9620847111198501 -2.20956249614563038 -1.83979975374852245
Ar 22.6848553724304907 12.2047209420099971 1.01238797839832362
Ar 6.29501012040417507 -0.769712471349173866 -6.91454332254278281
Ar 3.49995546789933476 -8.00704920137973453 -0.426526631939732892
Ar 0.385154812289867643 17.8769740351009112 -17.4065226240143041
Ar 21.2288869131365736 10.2327102035561044 -13.0872200859088803
Ar 1.22082587001210396 5.83597435065779457 16.8450099266840283
Ar -7.08754036219628425 6.03412971863339109 -22.3251445579668015
Ar -0.244265849036998037E-01 17.4693605251376454 7.37116730966604194
Ar 15.0981822679441553 9.88940516251130397 -8.49382740142986670
Ar -6.57877688336587152 -15.0484532074656290 14.7230359830473887
Ar -2.22666666633409394 -4.18421900331013674 -2.47007887105670587
Ar 5.20621069851729867 -22.6565181989138011 7.39475674805799521
Ar -8.85828800414884299 -2.47510661993999781 2.35441398531938617
Ar 6.75202354538700167 0.430391383628436597 5.43492495261394382
Ar 11.9263127546080856 8.13267254152258445 2.40081132956567966
Ar -14.5507562394484040 -0.471540677239574602 -13.7058431104765983
Ar 14.1157692422228553 -2.98968593175088149 24.6842798176059546
Ar -3.35107336204723527 -0.681362546744063047 -7.37039916831594510
Ar 7.79269876443546838 3.30687615091469800 -0.732378021069576002E-01
Ar -1.13289059102623746 -17.1672835835708497 -12.9126466371968966
Ar -9.21054349522787241 -10.4846510042527843 -8.38485797788161591
Ar -6.47848777956778044 -3.90736653076878993 -10.6499668409808841
Ar 0.987874979233200667 13.7363585340729077 5.07209659800543733
Ar 8.86097814789463278 9.96103887786039799 1.09373795795780060
Ar -6.58068766844202013 -20.4019345282015756 -7.28935608176262662
Ar -0.448977062720621045 19.5862520159664086 11.0351198968750293
Ar 7.36056937465398153 -2.69594281683156067 7.26081874603436361
Ar 13.8791344546872004 12.1903465249438128 1.24889885444881155
Ar -3.65782753722175302 19.7829061761924159 -11.8161510229542408
Ar 1.49729450944005649 -5.39289977250827679 1.92445849672255198
Ar 18.5861605633917577 3.00868366398259690 2.06440131010935168
Ar 6.20730767975507014 -9.47418398815358032 5.54930507752316249
Ar 3.65054837888884753 3.43181054126032858 -4.31160813615129435
Ar 2.67862616463048520 2.29300605146530545 5.98502962150055051
Ar 24.5113122275150914 4.00733170976478448 13.1412501215423774
Ar -0.600233262008137092 3.62825631372324597 6.38411284716526772
&END
&FORCE_EVAL
&MM
&FORCEFIELD
&NONBONDED
&LENNARD-JONES
atom Ar Ar
EPSILON 119.8
SIGMA 3.405
RCUT 8.4
&END LENNARD-JONES
&END NONBONDED
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE none
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 17.1580 17.158 17.158
UNIT ANGSTROM
&END CELL
&COORD
Ar -8.53869012951987116 -15.5816257770688615 2.85663672298278293
Ar 1.53007304829383051 9.28528179040142554 11.1777824543317941
Ar 11.9910225119590699 -7.48825329565798015 -9.96545306345559823
Ar -12.6782400030290496 -3.34105872014234606 4.07471097818485806
Ar -1.77046254278594462 -0.232459464264201887 13.2012946017273016
Ar 8.01761371186688443 -2.57249587730733298 -4.12720554747711432
Ar 8.57849517232300052 4.01396664624232002 5.57368821983998419
Ar -3.89200679277030925 -10.2930917801117356 -6.98640232289045482
Ar -3.35457160564444568 -16.1119619276890056 16.1358515626317427
Ar 9.78957155103081966 -16.2628264194939263 -5.69790857071688350
Ar 0.505143495414835719 -4.22978415759568183 12.4854171634357307
Ar 15.5632243939617503 -7.98048905093276240 2.20994708545912832
Ar -5.40741643995084953 -2.64764457113743079 -0.681485212640798199
Ar -0.983719068448489081E-01 -1.73674004862212694 -7.11915545117132265
Ar 7.52655781331927187 -5.52969969672439632 -12.8886150439489313
Ar -5.45655410995716128 0.564445754429787061 2.03902510096247536
Ar -11.8590998267164665 3.40407446386207724 3.72687933934436399
Ar 16.7175362589401821 -7.47132377347522780 -1.02274476672697889
Ar -20.4572129717055340 -5.73700807719791683 4.81845086375497811
Ar 14.8485522289272627 -1.41608633045414667 -16.0839111490847451
Ar 8.04379470511429595 -8.14033814842439263 -4.75543123809189261
Ar 12.2738439612049568 -1.70589834674486429 12.9622486199573572
Ar -0.421851806372696092 -11.1177490353157999 20.4545363332536283
Ar 2.28194341698637571 5.92083917539752136 -11.1732449877738436
Ar -13.9648466918215064 8.77923885764231926 8.07373370482465091
Ar -10.3147439499058429 6.38529561240966004 -15.3411964215061527
Ar -2.71899964647918457 -21.4890074469143855 10.8678096818980006
Ar -17.7923879123397271 -10.7840901151121251 -4.83954996524571968
Ar 5.23494138507746420 -6.79222906792632841 -6.07187690814296133
Ar 3.52448750638480446 -10.1225951872349782 2.96829048662758721
Ar -16.1586602901979361 -5.18274316385346445 8.57072694078649455
Ar -5.80982824422251287 4.32640193501643733 2.55599101868223322
Ar 6.29160109084684382 27.5741337288405717 15.0246410590392632
Ar -3.18741711710350684 23.2996469099840624 -16.8034854143018748
Ar -4.20225755039435622 9.36037725943080190 16.5891306154890081
Ar -7.64392908749747946 -9.52432384411045341 -29.8228731471089645
Ar 0.545352525792712428 13.9240554617015260 -0.383786780333776500
Ar -5.27432886808646906 -5.53813781787395865 -20.3014703747109415
Ar 22.9921850152838871 6.78619371666398941 -1.98289905290632484
Ar 19.7720034229251880 -10.2373337687313679 -3.33081818566269172
Ar 0.156776902886395425 6.59630118110908725 8.90749062505743083
Ar 5.57937381862174053 0.233106223140015806 1.02752287819280941
Ar -3.64343561800208793 3.96448881012491006 25.8752124557059595
Ar -0.248491698112870391 20.4489725648023182 -2.51220445353457666
Ar 2.93626708600658270 0.859812213376437984 9.96743307236779508
Ar 3.30384315693043895 -2.92421266591109408 -6.34927042371499883
Ar -6.15490235244551265 -6.84961480075890883 -6.46204144605644260
Ar -23.2388291761596619 -28.1213094673208666 7.13721047187827917
Ar 4.11526291325474780 2.71564143367947342 -0.852030043744060328
Ar 14.6194148692240713 2.80815182256426210 1.93601975975151541
Ar 18.9667954753247869 16.5700888519293095 13.3423444868082761
Ar -28.6124161416877705 2.84353637083477562 -9.23601973326721648
Ar -5.97004594556101331 -16.2230172568109978 -9.22928061840017477
Ar 10.0481077882725955 16.3854819569745231 5.12578711346205651
Ar -7.22508507825336643 6.34615422233080650 -0.680757463730119028
Ar -12.0138912984383506 -10.4653110276797570 -6.43434787584580103
Ar -8.53169926903037457 12.8976589212818862 -0.890361252446473683
Ar -25.3700692950848676 3.33119906434656077 -7.93917685683272722
Ar 2.90163480643285920 -12.9668181360039672 -7.94907759259854707
Ar -13.5963940986222074 11.9896580951935974 -3.55068754869933789
Ar 13.1416029517342476 4.97143783446568488 -3.50841252726170705
Ar -13.3295460955805254 16.0410015777677764 7.05282797577515375
Ar -4.15068335494176122 -19.5111913798076593 21.0255971827539376
Ar -8.42944270819351793 16.3065160593537009 -18.2887817284733885
Ar 0.788636333898691255 9.59016836817029095 22.1772606194495872
Ar -2.92606778628861974 -7.97408054890791007 -21.3519900334304964
Ar -6.39959865978756426 -4.56280461803643256 2.75533571094951402
Ar -4.04423878093174860 -14.9275965394452506 -5.58561473738824965
Ar -27.8524912514281482 0.802052180719123098 -3.02663789713126441
Ar -2.83966529645897792 7.11627121253196915 6.18547332762273783
Ar -8.68327887612401739 -6.67088300493855879 -9.15815450219801264
Ar -11.9620847111198501 -2.20956249614563038 -1.83979975374852245
Ar 22.6848553724304907 12.2047209420099971 1.01238797839832362
Ar 6.29501012040417507 -0.769712471349173866 -6.91454332254278281
Ar 3.49995546789933476 -8.00704920137973453 -0.426526631939732892
Ar 0.385154812289867643 17.8769740351009112 -17.4065226240143041
Ar 21.2288869131365736 10.2327102035561044 -13.0872200859088803
Ar 1.22082587001210396 5.83597435065779457 16.8450099266840283
Ar -7.08754036219628425 6.03412971863339109 -22.3251445579668015
Ar -0.244265849036998037E-01 17.4693605251376454 7.37116730966604194
Ar 15.0981822679441553 9.88940516251130397 -8.49382740142986670
Ar -6.57877688336587152 -15.0484532074656290 14.7230359830473887
Ar -2.22666666633409394 -4.18421900331013674 -2.47007887105670587
Ar 5.20621069851729867 -22.6565181989138011 7.39475674805799521
Ar -8.85828800414884299 -2.47510661993999781 2.35441398531938617
Ar 6.75202354538700167 0.430391383628436597 5.43492495261394382
Ar 11.9263127546080856 8.13267254152258445 2.40081132956567966
Ar -14.5507562394484040 -0.471540677239574602 -13.7058431104765983
Ar 14.1157692422228553 -2.98968593175088149 24.6842798176059546
Ar -3.35107336204723527 -0.681362546744063047 -7.37039916831594510
Ar 7.79269876443546838 3.30687615091469800 -0.732378021069576002E-01
Ar -1.13289059102623746 -17.1672835835708497 -12.9126466371968966
Ar -9.21054349522787241 -10.4846510042527843 -8.38485797788161591
Ar -6.47848777956778044 -3.90736653076878993 -10.6499668409808841
Ar 0.987874979233200667 13.7363585340729077 5.07209659800543733
Ar 8.86097814789463278 9.96103887786039799 1.09373795795780060
Ar -6.58068766844202013 -20.4019345282015756 -7.28935608176262662
Ar -0.448977062720621045 19.5862520159664086 11.0351198968750293
Ar 7.36056937465398153 -2.69594281683156067 7.26081874603436361
Ar 13.8791344546872004 12.1903465249438128 1.24889885444881155
Ar -3.65782753722175302 19.7829061761924159 -11.8161510229542408
Ar 1.49729450944005649 -5.39289977250827679 1.92445849672255198
Ar 18.5861605633917577 3.00868366398259690 2.06440131010935168
Ar 6.20730767975507014 -9.47418398815358032 5.54930507752316249
Ar 3.65054837888884753 3.43181054126032858 -4.31160813615129435
Ar 2.67862616463048520 2.29300605146530545 5.98502962150055051
Ar 24.5113122275150914 4.00733170976478448 13.1412501215423774
Ar -0.600233262008137092 3.62825631372324597 6.38411284716526772
&END COORD
&TOPOLOGY
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL LOW
PROGRAM FIST
PROJECT ar108
RUN_TYPE md
&END GLOBAL
&MOTION
&MD
ENSEMBLE NPT_I
STEPS 10000
TIMESTEP 5.
TEMPERATURE 85.0
RESTART INIT
&BAROSTAT
PRESSURE 0.
TIMECON 1000
&END BAROSTAT
&NOSE
LENGTH 1
YOSHIDA 3
TIMECON 1000
MTS 2
&END NOSE
&END MD
&END MOTION

94
tests/Fist/butane.inp
View file

@ -1,47 +1,49 @@
&CP2K
PROGRAM FIST
PROJECT water512
IOLEVEL 1
FFTLIB FFTW
RUN_TYPE debug
&END
RUN_TYPE md
&MD
ensemble: nve ensemble type (nve,nvt,npt_i,npt_f)
steps: 100 total number of steps
timestep: 2.5 fs time step [fs]
temperature: 298 temperature [K]
restart: init start type (init,pos,posvel)
constraints on
nose_parameter: &
length: 3 &
Yoshida: 3 &
timecon: 1000 fs &
mts: 2
print files 2
print screen 1
&END
&TOPOLOGY
coord_file sample_pdb/butane.pdb
coordinate pdb
CHARGE_BETA
&END
&EWALD
units angstrom
ewald_type spme
ewald_param .44 24 6
&END
&FORCE_FIELD
PARMFILE CHM sample_pot/butane.pot
&END
FIXME CHECK CHARGE
&CELL
UNIT ANGSTROM
ABC 24.955 24.955 24.955
&END
&FORCE_EVAL
&MM
&FORCEFIELD
parmfile sample_pot/butane.pot
parmtype CHM
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE spme
ALPHA .44
GMAX 24
O_SPLINE 6
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 24.955 24.955 24.955
UNIT ANGSTROM
&END CELL
&TOPOLOGY
CHARGE_BETA
COORD_FILE sample_pdb/butane.pdb
COORDINATE pdb
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROGRAM FIST
PROJECT water512
RUN_TYPE debug
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 100
TIMESTEP 2.5
TEMPERATURE 298
RESTART INIT
&NOSE
LENGTH 3
YOSHIDA 3
TIMECON 1000
MTS 2
&END NOSE
&END MD
&END MOTION

85
tests/Fist/deca_ala.inp
View file

@ -1,44 +1,43 @@
&CP2K
PROGRAM FIST
PROJECT deca_ala
IOLEVEL 1
FFTLIB FFTSG
RUN_TYPE debug
&END
RUN_TYPE md
&PRINT LOW
&END
&MD
ensemble: nve ensemble type (nve,nvt,npt_i,npt_f)
steps: 10 total number of steps
timestep: 2.5 fs time step [fs]
temperature: 298 temperature [K]
restart: init start type (init,pos,posvel)
constraints on
print files 100
print screen 1
&END
&TOPOLOGY
COORDINATE PDB
COORD_FILE_NAME sample_pdb/deca_ala.pdb
CHARGE_BETA
&END
&EWALD
units angstrom
ewald_type ewald
ewald_param .36 29 4
&END
&FORCE_FIELD
PARMFILE CHM sample_pot/deca_ala.pot
&END
&CELL
UNIT ANGSTROM
ABC 50.0 50.0 50.0
&END
&FORCE_EVAL
&MM
&FORCEFIELD
parmfile sample_pot/deca_ala.pot
parmtype CHM
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE ewald
ALPHA .36
GMAX 29
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 50.0 50.0 50.0
UNIT ANGSTROM
&END CELL
&TOPOLOGY
CHARGE_BETA
COORD_FILE_NAME sample_pdb/deca_ala.pdb
COORDINATE PDB
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL LOW
PROGRAM FIST
PROJECT deca_ala
RUN_TYPE debug
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 10
TIMESTEP 2.5
TEMPERATURE 298
RESTART INIT
&END MD
&END MOTION

102
tests/Fist/ethene.inp
View file

@ -1,49 +1,55 @@
&CP2K
PROGRAM FIST
PROJECT ethene
IOLEVEL 1
FFTLIB FFTW
RUN_TYPE md
&END
&MD
ensemble: nve ensemble type (nve,nvt,npt_i,npt_f)
steps: 100 total number of steps
timestep: 0.5 fs time step [fs]
temperature: 298 temperature [K]
restart: init start type (init,pos,posvel)
constraints on
nose_parameter: &
length: 3 &
Yoshida: 3 &
timecon: 1000 fs &
mts: 2
print files 2
print screen 1
&END
&TOPOLOGY
coord_file sample_pdb/ethene.pdb
coordinate pdb
&END
&EWALD
units angstrom
ewald_type ewald
ewald_param .44 23 6
&END
&FORCE_FIELD
PARMFILE CHM charmm.pot
CHARGES
CE2 -0.42
HE2 0.21
END CHARGE
&END
FIXME CHECK CHARGE
&CELL
UNIT ANGSTROM
ABC 24.955 24.955 24.955
&END
&FORCE_EVAL
&MM
&FORCEFIELD
parmfile charmm.pot
parmtype CHM
&CHARGE
ATOM CE2
CHARGE -0.42
&END CHARGE
&CHARGE
ATOM HE2
CHARGE 0.21
&END CHARGE
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE ewald
ALPHA .44
GMAX 23
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 24.955 24.955 24.955
UNIT ANGSTROM
&END CELL
&TOPOLOGY
COORD_FILE sample_pdb/ethene.pdb
COORDINATE pdb
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROGRAM FIST
PROJECT ethene
RUN_TYPE md
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 100
TIMESTEP 0.5
TEMPERATURE 298
RESTART INIT
&NOSE
LENGTH 3
YOSHIDA 3
TIMECON 1000
MTS 2
&END NOSE
&END MD
&END MOTION

85
tests/Fist/glyala_wat.inp
View file

@ -1,44 +1,43 @@
&CP2K
PROGRAM FIST
PROJECT glyala_wat
IOLEVEL 1
FFTLIB FFTSG
RUN_TYPE debug
&END
RUN_TYPE md
&PRINT LOW
&END
&MD
ensemble: nve ensemble type (nve,nvt,npt_i,npt_f)
steps: 10 total number of steps
timestep: 2.5 fs time step [fs]
temperature: 298 temperature [K]
restart: init start type (init,pos,posvel)
constraints on
print files 100
print screen 1
&END
&TOPOLOGY
COORDINATE PDB
COORD_FILE_NAME sample_pdb/glyala_wat.pdb
CHARGE_BETA
&END
&EWALD
units angstrom
ewald_type ewald
ewald_param .36 29 4
&END
&FORCE_FIELD
PARMFILE CHM sample_pot/glyala_wat.pot
&END
&CELL
UNIT ANGSTROM
ABC 20.0 20.0 20.0
&END
&FORCE_EVAL
&MM
&FORCEFIELD
parmfile sample_pot/glyala_wat.pot
parmtype CHM
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE ewald
ALPHA .36
GMAX 29
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 20.0 20.0 20.0
UNIT ANGSTROM
&END CELL
&TOPOLOGY
CHARGE_BETA
COORD_FILE_NAME sample_pdb/glyala_wat.pdb
COORDINATE PDB
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL LOW
PROGRAM FIST
PROJECT glyala_wat
RUN_TYPE debug
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 10
TIMESTEP 2.5
TEMPERATURE 298
RESTART INIT
&END MD
&END MOTION

353
tests/Fist/regtest/H2O-32_NPT.inp
View file

@ -1,163 +1,192 @@
&CP2K
PROGRAM Fist
PROJECT H2O
IOLEVEL 1
FFTLIB FFTW
RUN_TYPE MD
&END
&MD
ensemble: npt_i (nve,nvt,npt_i,npt_f)
steps: 10
timestep: 2.5 fs time step [fs]
temperature: 300.0 temperature [K]
restart: init start type (pos,posvel)
constraints: on
nose_parameter: &
length: 3 &
Yoshida: 3 &
timecon: 1000 fs &
mts: 2
barostat_parameter: &
pressure: 0. &
timecon: 1000 fs
print files 50
print screen 1
&END
&TOPOLOGY
FORCEFIELD ON
NHCOPT MOLECULE
&END
&EWALD
units angstrom
ewald_type spme
ewald_param .5 20 6
&END
&CONSTRAINTS
g3x3 add 1 1 2 3 1.8897268 1.8897268 3.0859239
&END
&FORCE_FIELD
charges
O -0.8476
H 0.4238
end
bonds
harmonic O H 0. 1.8
end
bends
harmonic H O H 0. 1.8
end
nonbonded
LENNARD-JONES O O 78.198 3.166 11.4
LENNARD-JONES O H 0.0 3.6705 11.4
LENNARD-JONES H H 0.0 3.30523 11.4
end
&END
&CELL
UNIT ANGSTROM
ABC 9.865 9.865 9.865
&END
&COORD
O -4.583 5.333 1.560 H2O
H -3.777 5.331 0.943 H2O
H -5.081 4.589 1.176 H2O
O -0.083 4.218 0.070 H2O
H -0.431 3.397 0.609 H2O
H 0.377 3.756 -0.688 H2O
O -1.488 2.692 4.125 H2O
H -2.465 2.433 3.916 H2O
H -1.268 2.145 4.952 H2O
O -2.461 -2.548 -6.136 H2O
H -1.892 -2.241 -6.921 H2O
H -1.970 -3.321 -5.773 H2O
O 4.032 0.161 2.183 H2O
H 4.272 -0.052 1.232 H2O
H 4.044 -0.760 2.641 H2O
O 2.950 -3.497 -1.006 H2O
H 2.599 -3.901 -0.129 H2O
H 3.193 -4.283 -1.533 H2O
O -2.890 -4.797 -2.735 H2O
H -2.810 -5.706 -2.297 H2O
H -2.437 -4.128 -2.039 H2O
O -0.553 0.922 -3.731 H2O
H -0.163 1.552 -3.085 H2O
H -1.376 0.544 -3.469 H2O
O 4.179 4.017 4.278 H2O
H 3.275 3.832 3.876 H2O
H 4.658 4.492 3.572 H2O
O 5.739 1.425 3.944 H2O
H 5.125 2.066 4.346 H2O
H 5.173 1.181 3.097 H2O
O 0.988 -0.760 -5.445 H2O
H 1.640 -1.372 -4.989 H2O
H 0.546 -0.220 -4.762 H2O
O -0.748 1.985 1.249 H2O
H -0.001 1.490 1.540 H2O
H -1.160 2.255 2.109 H2O
O 4.127 -0.234 -3.149 H2O
H 5.022 -0.436 -3.428 H2O
H 3.540 -0.918 -3.601 H2O
O -2.473 2.768 -1.395 H2O
H -1.533 2.719 -1.214 H2O
H -2.702 1.808 -1.479 H2O
O -0.124 -2.116 2.404 H2O
H 0.612 -2.593 2.010 H2O
H 0.265 -1.498 3.089 H2O
O 0.728 2.823 -2.190 H2O
H 0.646 3.694 -2.685 H2O
H 1.688 2.705 -1.947 H2O
O 4.256 -5.427 -2.644 H2O
H 5.222 -5.046 -2.479 H2O
H 4.174 -5.628 -3.593 H2O
O -3.178 -0.508 -4.227 H2O
H -2.762 -1.221 -4.818 H2O
H -3.603 0.073 -4.956 H2O
O -1.449 5.300 -4.805 H2O
H -1.397 4.470 -5.317 H2O
H -2.102 5.091 -4.067 H2O
O 3.354 2.192 -1.755 H2O
H 3.407 1.433 -2.405 H2O
H 3.971 2.958 -2.196 H2O
O 1.773 -4.018 1.769 H2O
H 1.121 -4.532 1.201 H2O
H 1.975 -4.529 2.618 H2O
O 1.526 1.384 2.712 H2O
H 2.317 1.070 2.251 H2O
H 1.353 0.657 3.364 H2O
O 2.711 -2.398 -4.253 H2O
H 2.202 -3.257 -4.120 H2O
H 3.305 -2.610 -5.099 H2O
O 6.933 0.093 -1.393 H2O
H 6.160 -0.137 -0.795 H2O
H 6.748 -0.394 -2.229 H2O
O -5.605 -2.549 3.151 H2O
H -4.756 -2.503 3.616 H2O
H -5.473 -3.187 2.378 H2O
O 0.821 -4.406 6.516 H2O
H 0.847 -3.675 7.225 H2O
H -0.014 -4.240 5.988 H2O
O 1.577 3.933 3.762 H2O
H 1.221 2.975 3.640 H2O
H 1.367 4.126 4.659 H2O
O -2.111 -3.741 -0.219 H2O
H -1.378 -4.425 -0.036 H2O
H -1.825 -2.775 0.003 H2O
O 0.926 -1.961 -2.063 H2O
H 0.149 -1.821 -1.402 H2O
H 1.725 -2.303 -1.536 H2O
O 4.531 -1.030 -0.547 H2O
H 4.290 -1.980 -0.581 H2O
H 4.292 -0.597 -1.390 H2O
O -0.740 -1.262 -0.029 H2O
H -1.272 -0.422 -0.099 H2O
H -0.403 -1.349 0.873 H2O
O 3.655 3.021 0.988 H2O
H 2.706 3.053 1.282 H2O
H 3.542 2.615 0.020 H2O
&END
&FORCE_EVAL
&MM
&FORCEFIELD
&BEND
ATOMS H O H
K 0.
THETA0 1.8
&END BEND
&BOND
ATOMS O H
K 0.
R0 1.8
&END BOND
&CHARGE
ATOM O
CHARGE -0.8476
&END CHARGE
&CHARGE
ATOM H
CHARGE 0.4238
&END CHARGE
&NONBONDED
&LENNARD-JONES
atom O O
EPSILON 78.198
SIGMA 3.166
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atom O H
EPSILON 0.0
SIGMA 3.6705
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atom H H
EPSILON 0.0
SIGMA 3.30523
RCUT 11.4
&END LENNARD-JONES
&END NONBONDED
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE spme
ALPHA .5
GMAX 20
O_SPLINE 6
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 9.865 9.865 9.865
UNIT ANGSTROM
&END CELL
&CONSTRAINT
&G3X3
DISTANCES 1.8897268 1.8897268 3.0859239
MOLECULE 1
ATOMS 1 2 3
&END G3X3
&END CONSTRAINT
&COORD
O -4.583 5.333 1.560 H2O
H -3.777 5.331 0.943 H2O
H -5.081 4.589 1.176 H2O
O -0.083 4.218 0.070 H2O
H -0.431 3.397 0.609 H2O
H 0.377 3.756 -0.688 H2O
O -1.488 2.692 4.125 H2O
H -2.465 2.433 3.916 H2O
H -1.268 2.145 4.952 H2O
O -2.461 -2.548 -6.136 H2O
H -1.892 -2.241 -6.921 H2O
H -1.970 -3.321 -5.773 H2O
O 4.032 0.161 2.183 H2O
H 4.272 -0.052 1.232 H2O
H 4.044 -0.760 2.641 H2O
O 2.950 -3.497 -1.006 H2O
H 2.599 -3.901 -0.129 H2O
H 3.193 -4.283 -1.533 H2O
O -2.890 -4.797 -2.735 H2O
H -2.810 -5.706 -2.297 H2O
H -2.437 -4.128 -2.039 H2O
O -0.553 0.922 -3.731 H2O
H -0.163 1.552 -3.085 H2O
H -1.376 0.544 -3.469 H2O
O 4.179 4.017 4.278 H2O
H 3.275 3.832 3.876 H2O
H 4.658 4.492 3.572 H2O
O 5.739 1.425 3.944 H2O
H 5.125 2.066 4.346 H2O
H 5.173 1.181 3.097 H2O
O 0.988 -0.760 -5.445 H2O
H 1.640 -1.372 -4.989 H2O
H 0.546 -0.220 -4.762 H2O
O -0.748 1.985 1.249 H2O
H -0.001 1.490 1.540 H2O
H -1.160 2.255 2.109 H2O
O 4.127 -0.234 -3.149 H2O
H 5.022 -0.436 -3.428 H2O
H 3.540 -0.918 -3.601 H2O
O -2.473 2.768 -1.395 H2O
H -1.533 2.719 -1.214 H2O
H -2.702 1.808 -1.479 H2O
O -0.124 -2.116 2.404 H2O
H 0.612 -2.593 2.010 H2O
H 0.265 -1.498 3.089 H2O
O 0.728 2.823 -2.190 H2O
H 0.646 3.694 -2.685 H2O
H 1.688 2.705 -1.947 H2O
O 4.256 -5.427 -2.644 H2O
H 5.222 -5.046 -2.479 H2O
H 4.174 -5.628 -3.593 H2O
O -3.178 -0.508 -4.227 H2O
H -2.762 -1.221 -4.818 H2O
H -3.603 0.073 -4.956 H2O
O -1.449 5.300 -4.805 H2O
H -1.397 4.470 -5.317 H2O
H -2.102 5.091 -4.067 H2O
O 3.354 2.192 -1.755 H2O
H 3.407 1.433 -2.405 H2O
H 3.971 2.958 -2.196 H2O
O 1.773 -4.018 1.769 H2O
H 1.121 -4.532 1.201 H2O
H 1.975 -4.529 2.618 H2O
O 1.526 1.384 2.712 H2O
H 2.317 1.070 2.251 H2O
H 1.353 0.657 3.364 H2O
O 2.711 -2.398 -4.253 H2O
H 2.202 -3.257 -4.120 H2O
H 3.305 -2.610 -5.099 H2O
O 6.933 0.093 -1.393 H2O
H 6.160 -0.137 -0.795 H2O
H 6.748 -0.394 -2.229 H2O
O -5.605 -2.549 3.151 H2O
H -4.756 -2.503 3.616 H2O
H -5.473 -3.187 2.378 H2O
O 0.821 -4.406 6.516 H2O
H 0.847 -3.675 7.225 H2O
H -0.014 -4.240 5.988 H2O
O 1.577 3.933 3.762 H2O
H 1.221 2.975 3.640 H2O
H 1.367 4.126 4.659 H2O
O -2.111 -3.741 -0.219 H2O
H -1.378 -4.425 -0.036 H2O
H -1.825 -2.775 0.003 H2O
O 0.926 -1.961 -2.063 H2O
H 0.149 -1.821 -1.402 H2O
H 1.725 -2.303 -1.536 H2O
O 4.531 -1.030 -0.547 H2O
H 4.290 -1.980 -0.581 H2O
H 4.292 -0.597 -1.390 H2O
O -0.740 -1.262 -0.029 H2O
H -1.272 -0.422 -0.099 H2O
H -0.403 -1.349 0.873 H2O
O 3.655 3.021 0.988 H2O
H 2.706 3.053 1.282 H2O
H 3.542 2.615 0.020 H2O
&END COORD
&TOPOLOGY
NHCOPT MOLECULE
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROGRAM Fist
PROJECT H2O
RUN_TYPE MD
&END GLOBAL
&MOTION
&MD
ENSEMBLE NPT_I
STEPS 10
TIMESTEP 2.5
TEMPERATURE 300.0
RESTART INIT
&BAROSTAT
PRESSURE 0.
TIMECON 1000
&END BAROSTAT
&NOSE
LENGTH 3
YOSHIDA 3
TIMECON 1000
MTS 2
&END NOSE
&END MD
&END MOTION

353
tests/Fist/regtest/H2O-32_NPT_res_1.inp
View file

@ -1,163 +1,192 @@
&CP2K
PROGRAM Fist
PROJECT H2O
IOLEVEL 1
FFTLIB FFTW
RUN_TYPE MD
&END
&MD
ensemble: npt_i (nve,nvt,npt_i,npt_f)
steps: 2
timestep: 2.5 fs time step [fs]
temperature: 300.0 temperature [K]
restart: init start type (pos,posvel)
constraints: on
nose_parameter: &
length: 3 &
Yoshida: 3 &
timecon: 1000 fs &
mts: 2
barostat_parameter: &
pressure: 0. &
timecon: 1000 fs
print files 1
print screen 1
&END
&TOPOLOGY
FORCEFIELD ON
NHCOPT MOLECULE
&END
&EWALD
units angstrom
ewald_type spme
ewald_param .5 20 6
&END
&CONSTRAINTS
g3x3 add 1 1 2 3 1.8897268 1.8897268 3.0859239
&END
&FORCE_FIELD
charges
O -0.8476
H 0.4238
end
bonds
harmonic O H 0. 1.8
end
bends
harmonic H O H 0. 1.8
end
nonbonded
LENNARD-JONES O O 78.198 3.166 11.4
LENNARD-JONES O H 0.0 3.6705 11.4
LENNARD-JONES H H 0.0 3.30523 11.4
end
&END
&CELL
UNIT ANGSTROM
ABC 9.865 9.865 9.865
&END
&COORD
O -4.583 5.333 1.560 H2O
H -3.777 5.331 0.943 H2O
H -5.081 4.589 1.176 H2O
O -0.083 4.218 0.070 H2O
H -0.431 3.397 0.609 H2O
H 0.377 3.756 -0.688 H2O
O -1.488 2.692 4.125 H2O
H -2.465 2.433 3.916 H2O
H -1.268 2.145 4.952 H2O
O -2.461 -2.548 -6.136 H2O
H -1.892 -2.241 -6.921 H2O
H -1.970 -3.321 -5.773 H2O
O 4.032 0.161 2.183 H2O
H 4.272 -0.052 1.232 H2O
H 4.044 -0.760 2.641 H2O
O 2.950 -3.497 -1.006 H2O
H 2.599 -3.901 -0.129 H2O
H 3.193 -4.283 -1.533 H2O
O -2.890 -4.797 -2.735 H2O
H -2.810 -5.706 -2.297 H2O
H -2.437 -4.128 -2.039 H2O
O -0.553 0.922 -3.731 H2O
H -0.163 1.552 -3.085 H2O
H -1.376 0.544 -3.469 H2O
O 4.179 4.017 4.278 H2O
H 3.275 3.832 3.876 H2O
H 4.658 4.492 3.572 H2O
O 5.739 1.425 3.944 H2O
H 5.125 2.066 4.346 H2O
H 5.173 1.181 3.097 H2O
O 0.988 -0.760 -5.445 H2O
H 1.640 -1.372 -4.989 H2O
H 0.546 -0.220 -4.762 H2O
O -0.748 1.985 1.249 H2O
H -0.001 1.490 1.540 H2O
H -1.160 2.255 2.109 H2O
O 4.127 -0.234 -3.149 H2O
H 5.022 -0.436 -3.428 H2O
H 3.540 -0.918 -3.601 H2O
O -2.473 2.768 -1.395 H2O
H -1.533 2.719 -1.214 H2O
H -2.702 1.808 -1.479 H2O
O -0.124 -2.116 2.404 H2O
H 0.612 -2.593 2.010 H2O
H 0.265 -1.498 3.089 H2O
O 0.728 2.823 -2.190 H2O
H 0.646 3.694 -2.685 H2O
H 1.688 2.705 -1.947 H2O
O 4.256 -5.427 -2.644 H2O
H 5.222 -5.046 -2.479 H2O
H 4.174 -5.628 -3.593 H2O
O -3.178 -0.508 -4.227 H2O
H -2.762 -1.221 -4.818 H2O
H -3.603 0.073 -4.956 H2O
O -1.449 5.300 -4.805 H2O
H -1.397 4.470 -5.317 H2O
H -2.102 5.091 -4.067 H2O
O 3.354 2.192 -1.755 H2O
H 3.407 1.433 -2.405 H2O
H 3.971 2.958 -2.196 H2O
O 1.773 -4.018 1.769 H2O
H 1.121 -4.532 1.201 H2O
H 1.975 -4.529 2.618 H2O
O 1.526 1.384 2.712 H2O
H 2.317 1.070 2.251 H2O
H 1.353 0.657 3.364 H2O
O 2.711 -2.398 -4.253 H2O
H 2.202 -3.257 -4.120 H2O
H 3.305 -2.610 -5.099 H2O
O 6.933 0.093 -1.393 H2O
H 6.160 -0.137 -0.795 H2O
H 6.748 -0.394 -2.229 H2O
O -5.605 -2.549 3.151 H2O
H -4.756 -2.503 3.616 H2O
H -5.473 -3.187 2.378 H2O
O 0.821 -4.406 6.516 H2O
H 0.847 -3.675 7.225 H2O
H -0.014 -4.240 5.988 H2O
O 1.577 3.933 3.762 H2O
H 1.221 2.975 3.640 H2O
H 1.367 4.126 4.659 H2O
O -2.111 -3.741 -0.219 H2O
H -1.378 -4.425 -0.036 H2O
H -1.825 -2.775 0.003 H2O
O 0.926 -1.961 -2.063 H2O
H 0.149 -1.821 -1.402 H2O
H 1.725 -2.303 -1.536 H2O
O 4.531 -1.030 -0.547 H2O
H 4.290 -1.980 -0.581 H2O
H 4.292 -0.597 -1.390 H2O
O -0.740 -1.262 -0.029 H2O
H -1.272 -0.422 -0.099 H2O
H -0.403 -1.349 0.873 H2O
O 3.655 3.021 0.988 H2O
H 2.706 3.053 1.282 H2O
H 3.542 2.615 0.020 H2O
&END
&FORCE_EVAL
&MM
&FORCEFIELD
&BEND
ATOMS H O H
K 0.
THETA0 1.8
&END BEND
&BOND
ATOMS O H
K 0.
R0 1.8
&END BOND
&CHARGE
ATOM O
CHARGE -0.8476
&END CHARGE
&CHARGE
ATOM H
CHARGE 0.4238
&END CHARGE
&NONBONDED
&LENNARD-JONES
atom O O
EPSILON 78.198
SIGMA 3.166
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atom O H
EPSILON 0.0
SIGMA 3.6705
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atom H H
EPSILON 0.0
SIGMA 3.30523
RCUT 11.4
&END LENNARD-JONES
&END NONBONDED
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE spme
ALPHA .5
GMAX 20
O_SPLINE 6
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 9.865 9.865 9.865
UNIT ANGSTROM
&END CELL
&CONSTRAINT
&G3X3
DISTANCES 1.8897268 1.8897268 3.0859239
MOLECULE 1
ATOMS 1 2 3
&END G3X3
&END CONSTRAINT
&COORD
O -4.583 5.333 1.560 H2O
H -3.777 5.331 0.943 H2O
H -5.081 4.589 1.176 H2O
O -0.083 4.218 0.070 H2O
H -0.431 3.397 0.609 H2O
H 0.377 3.756 -0.688 H2O
O -1.488 2.692 4.125 H2O
H -2.465 2.433 3.916 H2O
H -1.268 2.145 4.952 H2O
O -2.461 -2.548 -6.136 H2O
H -1.892 -2.241 -6.921 H2O
H -1.970 -3.321 -5.773 H2O
O 4.032 0.161 2.183 H2O
H 4.272 -0.052 1.232 H2O
H 4.044 -0.760 2.641 H2O
O 2.950 -3.497 -1.006 H2O
H 2.599 -3.901 -0.129 H2O
H 3.193 -4.283 -1.533 H2O
O -2.890 -4.797 -2.735 H2O
H -2.810 -5.706 -2.297 H2O
H -2.437 -4.128 -2.039 H2O
O -0.553 0.922 -3.731 H2O
H -0.163 1.552 -3.085 H2O
H -1.376 0.544 -3.469 H2O
O 4.179 4.017 4.278 H2O
H 3.275 3.832 3.876 H2O
H 4.658 4.492 3.572 H2O
O 5.739 1.425 3.944 H2O
H 5.125 2.066 4.346 H2O
H 5.173 1.181 3.097 H2O
O 0.988 -0.760 -5.445 H2O
H 1.640 -1.372 -4.989 H2O
H 0.546 -0.220 -4.762 H2O
O -0.748 1.985 1.249 H2O
H -0.001 1.490 1.540 H2O
H -1.160 2.255 2.109 H2O
O 4.127 -0.234 -3.149 H2O
H 5.022 -0.436 -3.428 H2O
H 3.540 -0.918 -3.601 H2O
O -2.473 2.768 -1.395 H2O
H -1.533 2.719 -1.214 H2O
H -2.702 1.808 -1.479 H2O
O -0.124 -2.116 2.404 H2O
H 0.612 -2.593 2.010 H2O
H 0.265 -1.498 3.089 H2O
O 0.728 2.823 -2.190 H2O
H 0.646 3.694 -2.685 H2O
H 1.688 2.705 -1.947 H2O
O 4.256 -5.427 -2.644 H2O
H 5.222 -5.046 -2.479 H2O
H 4.174 -5.628 -3.593 H2O
O -3.178 -0.508 -4.227 H2O
H -2.762 -1.221 -4.818 H2O
H -3.603 0.073 -4.956 H2O
O -1.449 5.300 -4.805 H2O
H -1.397 4.470 -5.317 H2O
H -2.102 5.091 -4.067 H2O
O 3.354 2.192 -1.755 H2O
H 3.407 1.433 -2.405 H2O
H 3.971 2.958 -2.196 H2O
O 1.773 -4.018 1.769 H2O
H 1.121 -4.532 1.201 H2O
H 1.975 -4.529 2.618 H2O
O 1.526 1.384 2.712 H2O
H 2.317 1.070 2.251 H2O
H 1.353 0.657 3.364 H2O
O 2.711 -2.398 -4.253 H2O
H 2.202 -3.257 -4.120 H2O
H 3.305 -2.610 -5.099 H2O
O 6.933 0.093 -1.393 H2O
H 6.160 -0.137 -0.795 H2O
H 6.748 -0.394 -2.229 H2O
O -5.605 -2.549 3.151 H2O
H -4.756 -2.503 3.616 H2O
H -5.473 -3.187 2.378 H2O
O 0.821 -4.406 6.516 H2O
H 0.847 -3.675 7.225 H2O
H -0.014 -4.240 5.988 H2O
O 1.577 3.933 3.762 H2O
H 1.221 2.975 3.640 H2O
H 1.367 4.126 4.659 H2O
O -2.111 -3.741 -0.219 H2O
H -1.378 -4.425 -0.036 H2O
H -1.825 -2.775 0.003 H2O
O 0.926 -1.961 -2.063 H2O
H 0.149 -1.821 -1.402 H2O
H 1.725 -2.303 -1.536 H2O
O 4.531 -1.030 -0.547 H2O
H 4.290 -1.980 -0.581 H2O
H 4.292 -0.597 -1.390 H2O
O -0.740 -1.262 -0.029 H2O
H -1.272 -0.422 -0.099 H2O
H -0.403 -1.349 0.873 H2O
O 3.655 3.021 0.988 H2O
H 2.706 3.053 1.282 H2O
H 3.542 2.615 0.020 H2O
&END COORD
&TOPOLOGY
NHCOPT MOLECULE
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROGRAM Fist
PROJECT H2O
RUN_TYPE MD
&END GLOBAL
&MOTION
&MD
ENSEMBLE NPT_I
STEPS 2
TIMESTEP 2.5
TEMPERATURE 300.0
RESTART INIT
&BAROSTAT
PRESSURE 0.
TIMECON 1000
&END BAROSTAT
&NOSE
LENGTH 3
YOSHIDA 3
TIMECON 1000
MTS 2
&END NOSE
&END MD
&END MOTION

353
tests/Fist/regtest/H2O-32_NPT_res_2.inp
View file

@ -1,163 +1,192 @@
&CP2K
PROGRAM Fist
PROJECT H2O
IOLEVEL 1
FFTLIB FFTW
RUN_TYPE MD
&END
&MD
ensemble: npt_i (nve,nvt,npt_i,npt_f)
steps: 2
timestep: 2.5 fs time step [fs]
temperature: 300.0 temperature [K]
restart: pos start type (pos,posvel)
constraints: on
nose_parameter: &
length: 3 &
Yoshida: 3 &
timecon: 1000 fs &
mts: 2
barostat_parameter: &
pressure: 0. &
timecon: 1000 fs
print files 1
print screen 1
&END
&TOPOLOGY
FORCEFIELD ON
NHCOPT MOLECULE
&END
&EWALD
units angstrom
ewald_type spme
ewald_param .5 20 6
&END
&CONSTRAINTS
g3x3 add 1 1 2 3 1.8897268 1.8897268 3.0859239
&END
&FORCE_FIELD
charges
O -0.8476
H 0.4238
end
bonds
harmonic O H 0. 1.8
end
bends
harmonic H O H 0. 1.8
end
nonbonded
LENNARD-JONES O O 78.198 3.166 11.4
LENNARD-JONES O H 0.0 3.6705 11.4
LENNARD-JONES H H 0.0 3.30523 11.4
end
&END
&CELL
UNIT ANGSTROM
ABC 9.865 9.865 9.865
&END
&COORD
O -4.583 5.333 1.560 H2O
H -3.777 5.331 0.943 H2O
H -5.081 4.589 1.176 H2O
O -0.083 4.218 0.070 H2O
H -0.431 3.397 0.609 H2O
H 0.377 3.756 -0.688 H2O
O -1.488 2.692 4.125 H2O
H -2.465 2.433 3.916 H2O
H -1.268 2.145 4.952 H2O
O -2.461 -2.548 -6.136 H2O
H -1.892 -2.241 -6.921 H2O
H -1.970 -3.321 -5.773 H2O
O 4.032 0.161 2.183 H2O
H 4.272 -0.052 1.232 H2O
H 4.044 -0.760 2.641 H2O
O 2.950 -3.497 -1.006 H2O
H 2.599 -3.901 -0.129 H2O
H 3.193 -4.283 -1.533 H2O
O -2.890 -4.797 -2.735 H2O
H -2.810 -5.706 -2.297 H2O
H -2.437 -4.128 -2.039 H2O
O -0.553 0.922 -3.731 H2O
H -0.163 1.552 -3.085 H2O
H -1.376 0.544 -3.469 H2O
O 4.179 4.017 4.278 H2O
H 3.275 3.832 3.876 H2O
H 4.658 4.492 3.572 H2O
O 5.739 1.425 3.944 H2O
H 5.125 2.066 4.346 H2O
H 5.173 1.181 3.097 H2O
O 0.988 -0.760 -5.445 H2O
H 1.640 -1.372 -4.989 H2O
H 0.546 -0.220 -4.762 H2O
O -0.748 1.985 1.249 H2O
H -0.001 1.490 1.540 H2O
H -1.160 2.255 2.109 H2O
O 4.127 -0.234 -3.149 H2O
H 5.022 -0.436 -3.428 H2O
H 3.540 -0.918 -3.601 H2O
O -2.473 2.768 -1.395 H2O
H -1.533 2.719 -1.214 H2O
H -2.702 1.808 -1.479 H2O
O -0.124 -2.116 2.404 H2O
H 0.612 -2.593 2.010 H2O
H 0.265 -1.498 3.089 H2O
O 0.728 2.823 -2.190 H2O
H 0.646 3.694 -2.685 H2O
H 1.688 2.705 -1.947 H2O
O 4.256 -5.427 -2.644 H2O
H 5.222 -5.046 -2.479 H2O
H 4.174 -5.628 -3.593 H2O
O -3.178 -0.508 -4.227 H2O
H -2.762 -1.221 -4.818 H2O
H -3.603 0.073 -4.956 H2O
O -1.449 5.300 -4.805 H2O
H -1.397 4.470 -5.317 H2O
H -2.102 5.091 -4.067 H2O
O 3.354 2.192 -1.755 H2O
H 3.407 1.433 -2.405 H2O
H 3.971 2.958 -2.196 H2O
O 1.773 -4.018 1.769 H2O
H 1.121 -4.532 1.201 H2O
H 1.975 -4.529 2.618 H2O
O 1.526 1.384 2.712 H2O
H 2.317 1.070 2.251 H2O
H 1.353 0.657 3.364 H2O
O 2.711 -2.398 -4.253 H2O
H 2.202 -3.257 -4.120 H2O
H 3.305 -2.610 -5.099 H2O
O 6.933 0.093 -1.393 H2O
H 6.160 -0.137 -0.795 H2O
H 6.748 -0.394 -2.229 H2O
O -5.605 -2.549 3.151 H2O
H -4.756 -2.503 3.616 H2O
H -5.473 -3.187 2.378 H2O
O 0.821 -4.406 6.516 H2O
H 0.847 -3.675 7.225 H2O
H -0.014 -4.240 5.988 H2O
O 1.577 3.933 3.762 H2O
H 1.221 2.975 3.640 H2O
H 1.367 4.126 4.659 H2O
O -2.111 -3.741 -0.219 H2O
H -1.378 -4.425 -0.036 H2O
H -1.825 -2.775 0.003 H2O
O 0.926 -1.961 -2.063 H2O
H 0.149 -1.821 -1.402 H2O
H 1.725 -2.303 -1.536 H2O
O 4.531 -1.030 -0.547 H2O
H 4.290 -1.980 -0.581 H2O
H 4.292 -0.597 -1.390 H2O
O -0.740 -1.262 -0.029 H2O
H -1.272 -0.422 -0.099 H2O
H -0.403 -1.349 0.873 H2O
O 3.655 3.021 0.988 H2O
H 2.706 3.053 1.282 H2O
H 3.542 2.615 0.020 H2O
&END
&FORCE_EVAL
&MM
&FORCEFIELD
&BEND
ATOMS H O H
K 0.
THETA0 1.8
&END BEND
&BOND
ATOMS O H
K 0.
R0 1.8
&END BOND
&CHARGE
ATOM O
CHARGE -0.8476
&END CHARGE
&CHARGE
ATOM H
CHARGE 0.4238
&END CHARGE
&NONBONDED
&LENNARD-JONES
atom O O
EPSILON 78.198
SIGMA 3.166
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atom O H
EPSILON 0.0
SIGMA 3.6705
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atom H H
EPSILON 0.0
SIGMA 3.30523
RCUT 11.4
&END LENNARD-JONES
&END NONBONDED
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE spme
ALPHA .5
GMAX 20
O_SPLINE 6
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 9.865 9.865 9.865
UNIT ANGSTROM
&END CELL
&CONSTRAINT
&G3X3
DISTANCES 1.8897268 1.8897268 3.0859239
MOLECULE 1
ATOMS 1 2 3
&END G3X3
&END CONSTRAINT
&COORD
O -4.583 5.333 1.560 H2O
H -3.777 5.331 0.943 H2O
H -5.081 4.589 1.176 H2O
O -0.083 4.218 0.070 H2O
H -0.431 3.397 0.609 H2O
H 0.377 3.756 -0.688 H2O
O -1.488 2.692 4.125 H2O
H -2.465 2.433 3.916 H2O
H -1.268 2.145 4.952 H2O
O -2.461 -2.548 -6.136 H2O
H -1.892 -2.241 -6.921 H2O
H -1.970 -3.321 -5.773 H2O
O 4.032 0.161 2.183 H2O
H 4.272 -0.052 1.232 H2O
H 4.044 -0.760 2.641 H2O
O 2.950 -3.497 -1.006 H2O
H 2.599 -3.901 -0.129 H2O
H 3.193 -4.283 -1.533 H2O
O -2.890 -4.797 -2.735 H2O
H -2.810 -5.706 -2.297 H2O
H -2.437 -4.128 -2.039 H2O
O -0.553 0.922 -3.731 H2O
H -0.163 1.552 -3.085 H2O
H -1.376 0.544 -3.469 H2O
O 4.179 4.017 4.278 H2O
H 3.275 3.832 3.876 H2O
H 4.658 4.492 3.572 H2O
O 5.739 1.425 3.944 H2O
H 5.125 2.066 4.346 H2O
H 5.173 1.181 3.097 H2O
O 0.988 -0.760 -5.445 H2O
H 1.640 -1.372 -4.989 H2O
H 0.546 -0.220 -4.762 H2O
O -0.748 1.985 1.249 H2O
H -0.001 1.490 1.540 H2O
H -1.160 2.255 2.109 H2O
O 4.127 -0.234 -3.149 H2O
H 5.022 -0.436 -3.428 H2O
H 3.540 -0.918 -3.601 H2O
O -2.473 2.768 -1.395 H2O
H -1.533 2.719 -1.214 H2O
H -2.702 1.808 -1.479 H2O
O -0.124 -2.116 2.404 H2O
H 0.612 -2.593 2.010 H2O
H 0.265 -1.498 3.089 H2O
O 0.728 2.823 -2.190 H2O
H 0.646 3.694 -2.685 H2O
H 1.688 2.705 -1.947 H2O
O 4.256 -5.427 -2.644 H2O
H 5.222 -5.046 -2.479 H2O
H 4.174 -5.628 -3.593 H2O
O -3.178 -0.508 -4.227 H2O
H -2.762 -1.221 -4.818 H2O
H -3.603 0.073 -4.956 H2O
O -1.449 5.300 -4.805 H2O
H -1.397 4.470 -5.317 H2O
H -2.102 5.091 -4.067 H2O
O 3.354 2.192 -1.755 H2O
H 3.407 1.433 -2.405 H2O
H 3.971 2.958 -2.196 H2O
O 1.773 -4.018 1.769 H2O
H 1.121 -4.532 1.201 H2O
H 1.975 -4.529 2.618 H2O
O 1.526 1.384 2.712 H2O
H 2.317 1.070 2.251 H2O
H 1.353 0.657 3.364 H2O
O 2.711 -2.398 -4.253 H2O
H 2.202 -3.257 -4.120 H2O
H 3.305 -2.610 -5.099 H2O
O 6.933 0.093 -1.393 H2O
H 6.160 -0.137 -0.795 H2O
H 6.748 -0.394 -2.229 H2O
O -5.605 -2.549 3.151 H2O
H -4.756 -2.503 3.616 H2O
H -5.473 -3.187 2.378 H2O
O 0.821 -4.406 6.516 H2O
H 0.847 -3.675 7.225 H2O
H -0.014 -4.240 5.988 H2O
O 1.577 3.933 3.762 H2O
H 1.221 2.975 3.640 H2O
H 1.367 4.126 4.659 H2O
O -2.111 -3.741 -0.219 H2O
H -1.378 -4.425 -0.036 H2O
H -1.825 -2.775 0.003 H2O
O 0.926 -1.961 -2.063 H2O
H 0.149 -1.821 -1.402 H2O
H 1.725 -2.303 -1.536 H2O
O 4.531 -1.030 -0.547 H2O
H 4.290 -1.980 -0.581 H2O
H 4.292 -0.597 -1.390 H2O
O -0.740 -1.262 -0.029 H2O
H -1.272 -0.422 -0.099 H2O
H -0.403 -1.349 0.873 H2O
O 3.655 3.021 0.988 H2O
H 2.706 3.053 1.282 H2O
H 3.542 2.615 0.020 H2O
&END COORD
&TOPOLOGY
NHCOPT MOLECULE
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROGRAM Fist
PROJECT H2O
RUN_TYPE MD
&END GLOBAL
&MOTION
&MD
ENSEMBLE NPT_I
STEPS 2
TIMESTEP 2.5
TEMPERATURE 300.0
RESTART POS
&BAROSTAT
PRESSURE 0.
TIMECON 1000
&END BAROSTAT
&NOSE
LENGTH 3
YOSHIDA 3
TIMECON 1000
MTS 2
&END NOSE
&END MD
&END MOTION

353
tests/Fist/regtest/H2O-32_NPT_res_3.inp
View file

@ -1,163 +1,192 @@
&CP2K
PROGRAM Fist
PROJECT H2O
IOLEVEL 1
FFTLIB FFTW
RUN_TYPE MD
&END
&MD
ensemble: npt_i (nve,nvt,npt_i,npt_f)
steps: 2
timestep: 2.5 fs time step [fs]
temperature: 300.0 temperature [K]
restart: posvel start type (pos,posvel)
constraints: on
nose_parameter: &
length: 3 &
Yoshida: 3 &
timecon: 1000 fs &
mts: 2
barostat_parameter: &
pressure: 0. &
timecon: 1000 fs
print files 1
print screen 1
&END
&TOPOLOGY
FORCEFIELD ON
NHCOPT MOLECULE
&END
&EWALD
units angstrom
ewald_type spme
ewald_param .5 20 6
&END
&CONSTRAINTS
g3x3 add 1 1 2 3 1.8897268 1.8897268 3.0859239
&END
&FORCE_FIELD
charges
O -0.8476
H 0.4238
end
bonds
harmonic O H 0. 1.8
end
bends
harmonic H O H 0. 1.8
end
nonbonded
LENNARD-JONES O O 78.198 3.166 11.4
LENNARD-JONES O H 0.0 3.6705 11.4
LENNARD-JONES H H 0.0 3.30523 11.4
end
&END
&CELL
UNIT ANGSTROM
ABC 9.865 9.865 9.865
&END
&COORD
O -4.583 5.333 1.560 H2O
H -3.777 5.331 0.943 H2O
H -5.081 4.589 1.176 H2O
O -0.083 4.218 0.070 H2O
H -0.431 3.397 0.609 H2O
H 0.377 3.756 -0.688 H2O
O -1.488 2.692 4.125 H2O
H -2.465 2.433 3.916 H2O
H -1.268 2.145 4.952 H2O
O -2.461 -2.548 -6.136 H2O
H -1.892 -2.241 -6.921 H2O
H -1.970 -3.321 -5.773 H2O
O 4.032 0.161 2.183 H2O
H 4.272 -0.052 1.232 H2O
H 4.044 -0.760 2.641 H2O
O 2.950 -3.497 -1.006 H2O
H 2.599 -3.901 -0.129 H2O
H 3.193 -4.283 -1.533 H2O
O -2.890 -4.797 -2.735 H2O
H -2.810 -5.706 -2.297 H2O
H -2.437 -4.128 -2.039 H2O
O -0.553 0.922 -3.731 H2O
H -0.163 1.552 -3.085 H2O
H -1.376 0.544 -3.469 H2O
O 4.179 4.017 4.278 H2O
H 3.275 3.832 3.876 H2O
H 4.658 4.492 3.572 H2O
O 5.739 1.425 3.944 H2O
H 5.125 2.066 4.346 H2O
H 5.173 1.181 3.097 H2O
O 0.988 -0.760 -5.445 H2O
H 1.640 -1.372 -4.989 H2O
H 0.546 -0.220 -4.762 H2O
O -0.748 1.985 1.249 H2O
H -0.001 1.490 1.540 H2O
H -1.160 2.255 2.109 H2O
O 4.127 -0.234 -3.149 H2O
H 5.022 -0.436 -3.428 H2O
H 3.540 -0.918 -3.601 H2O
O -2.473 2.768 -1.395 H2O
H -1.533 2.719 -1.214 H2O
H -2.702 1.808 -1.479 H2O
O -0.124 -2.116 2.404 H2O
H 0.612 -2.593 2.010 H2O
H 0.265 -1.498 3.089 H2O
O 0.728 2.823 -2.190 H2O
H 0.646 3.694 -2.685 H2O
H 1.688 2.705 -1.947 H2O
O 4.256 -5.427 -2.644 H2O
H 5.222 -5.046 -2.479 H2O
H 4.174 -5.628 -3.593 H2O
O -3.178 -0.508 -4.227 H2O
H -2.762 -1.221 -4.818 H2O
H -3.603 0.073 -4.956 H2O
O -1.449 5.300 -4.805 H2O
H -1.397 4.470 -5.317 H2O
H -2.102 5.091 -4.067 H2O
O 3.354 2.192 -1.755 H2O
H 3.407 1.433 -2.405 H2O
H 3.971 2.958 -2.196 H2O
O 1.773 -4.018 1.769 H2O
H 1.121 -4.532 1.201 H2O
H 1.975 -4.529 2.618 H2O
O 1.526 1.384 2.712 H2O
H 2.317 1.070 2.251 H2O
H 1.353 0.657 3.364 H2O
O 2.711 -2.398 -4.253 H2O
H 2.202 -3.257 -4.120 H2O
H 3.305 -2.610 -5.099 H2O
O 6.933 0.093 -1.393 H2O
H 6.160 -0.137 -0.795 H2O
H 6.748 -0.394 -2.229 H2O
O -5.605 -2.549 3.151 H2O
H -4.756 -2.503 3.616 H2O
H -5.473 -3.187 2.378 H2O
O 0.821 -4.406 6.516 H2O
H 0.847 -3.675 7.225 H2O
H -0.014 -4.240 5.988 H2O
O 1.577 3.933 3.762 H2O
H 1.221 2.975 3.640 H2O
H 1.367 4.126 4.659 H2O
O -2.111 -3.741 -0.219 H2O
H -1.378 -4.425 -0.036 H2O
H -1.825 -2.775 0.003 H2O
O 0.926 -1.961 -2.063 H2O
H 0.149 -1.821 -1.402 H2O
H 1.725 -2.303 -1.536 H2O
O 4.531 -1.030 -0.547 H2O
H 4.290 -1.980 -0.581 H2O
H 4.292 -0.597 -1.390 H2O
O -0.740 -1.262 -0.029 H2O
H -1.272 -0.422 -0.099 H2O
H -0.403 -1.349 0.873 H2O
O 3.655 3.021 0.988 H2O
H 2.706 3.053 1.282 H2O
H 3.542 2.615 0.020 H2O
&END
&FORCE_EVAL
&MM
&FORCEFIELD
&BEND
ATOMS H O H
K 0.
THETA0 1.8
&END BEND
&BOND
ATOMS O H
K 0.
R0 1.8
&END BOND
&CHARGE
ATOM O
CHARGE -0.8476
&END CHARGE
&CHARGE
ATOM H
CHARGE 0.4238
&END CHARGE
&NONBONDED
&LENNARD-JONES
atom O O
EPSILON 78.198
SIGMA 3.166
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atom O H
EPSILON 0.0
SIGMA 3.6705
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atom H H
EPSILON 0.0
SIGMA 3.30523
RCUT 11.4
&END LENNARD-JONES
&END NONBONDED
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE spme
ALPHA .5
GMAX 20
O_SPLINE 6
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 9.865 9.865 9.865
UNIT ANGSTROM
&END CELL
&CONSTRAINT
&G3X3
DISTANCES 1.8897268 1.8897268 3.0859239
MOLECULE 1
ATOMS 1 2 3
&END G3X3
&END CONSTRAINT
&COORD
O -4.583 5.333 1.560 H2O
H -3.777 5.331 0.943 H2O
H -5.081 4.589 1.176 H2O
O -0.083 4.218 0.070 H2O
H -0.431 3.397 0.609 H2O
H 0.377 3.756 -0.688 H2O
O -1.488 2.692 4.125 H2O
H -2.465 2.433 3.916 H2O
H -1.268 2.145 4.952 H2O
O -2.461 -2.548 -6.136 H2O
H -1.892 -2.241 -6.921 H2O
H -1.970 -3.321 -5.773 H2O
O 4.032 0.161 2.183 H2O
H 4.272 -0.052 1.232 H2O
H 4.044 -0.760 2.641 H2O
O 2.950 -3.497 -1.006 H2O
H 2.599 -3.901 -0.129 H2O
H 3.193 -4.283 -1.533 H2O
O -2.890 -4.797 -2.735 H2O
H -2.810 -5.706 -2.297 H2O
H -2.437 -4.128 -2.039 H2O
O -0.553 0.922 -3.731 H2O
H -0.163 1.552 -3.085 H2O
H -1.376 0.544 -3.469 H2O
O 4.179 4.017 4.278 H2O
H 3.275 3.832 3.876 H2O
H 4.658 4.492 3.572 H2O
O 5.739 1.425 3.944 H2O
H 5.125 2.066 4.346 H2O
H 5.173 1.181 3.097 H2O
O 0.988 -0.760 -5.445 H2O
H 1.640 -1.372 -4.989 H2O
H 0.546 -0.220 -4.762 H2O
O -0.748 1.985 1.249 H2O
H -0.001 1.490 1.540 H2O
H -1.160 2.255 2.109 H2O
O 4.127 -0.234 -3.149 H2O
H 5.022 -0.436 -3.428 H2O
H 3.540 -0.918 -3.601 H2O
O -2.473 2.768 -1.395 H2O
H -1.533 2.719 -1.214 H2O
H -2.702 1.808 -1.479 H2O
O -0.124 -2.116 2.404 H2O
H 0.612 -2.593 2.010 H2O
H 0.265 -1.498 3.089 H2O
O 0.728 2.823 -2.190 H2O
H 0.646 3.694 -2.685 H2O
H 1.688 2.705 -1.947 H2O
O 4.256 -5.427 -2.644 H2O
H 5.222 -5.046 -2.479 H2O
H 4.174 -5.628 -3.593 H2O
O -3.178 -0.508 -4.227 H2O
H -2.762 -1.221 -4.818 H2O
H -3.603 0.073 -4.956 H2O
O -1.449 5.300 -4.805 H2O
H -1.397 4.470 -5.317 H2O
H -2.102 5.091 -4.067 H2O
O 3.354 2.192 -1.755 H2O
H 3.407 1.433 -2.405 H2O
H 3.971 2.958 -2.196 H2O
O 1.773 -4.018 1.769 H2O
H 1.121 -4.532 1.201 H2O
H 1.975 -4.529 2.618 H2O
O 1.526 1.384 2.712 H2O
H 2.317 1.070 2.251 H2O
H 1.353 0.657 3.364 H2O
O 2.711 -2.398 -4.253 H2O
H 2.202 -3.257 -4.120 H2O
H 3.305 -2.610 -5.099 H2O
O 6.933 0.093 -1.393 H2O
H 6.160 -0.137 -0.795 H2O
H 6.748 -0.394 -2.229 H2O
O -5.605 -2.549 3.151 H2O
H -4.756 -2.503 3.616 H2O
H -5.473 -3.187 2.378 H2O
O 0.821 -4.406 6.516 H2O
H 0.847 -3.675 7.225 H2O
H -0.014 -4.240 5.988 H2O
O 1.577 3.933 3.762 H2O
H 1.221 2.975 3.640 H2O
H 1.367 4.126 4.659 H2O
O -2.111 -3.741 -0.219 H2O
H -1.378 -4.425 -0.036 H2O
H -1.825 -2.775 0.003 H2O
O 0.926 -1.961 -2.063 H2O
H 0.149 -1.821 -1.402 H2O
H 1.725 -2.303 -1.536 H2O
O 4.531 -1.030 -0.547 H2O
H 4.290 -1.980 -0.581 H2O
H 4.292 -0.597 -1.390 H2O
O -0.740 -1.262 -0.029 H2O
H -1.272 -0.422 -0.099 H2O
H -0.403 -1.349 0.873 H2O
O 3.655 3.021 0.988 H2O
H 2.706 3.053 1.282 H2O
H 3.542 2.615 0.020 H2O
&END COORD
&TOPOLOGY
NHCOPT MOLECULE
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROGRAM Fist
PROJECT H2O
RUN_TYPE MD
&END GLOBAL
&MOTION
&MD
ENSEMBLE NPT_I
STEPS 2
TIMESTEP 2.5
TEMPERATURE 300.0
RESTART POSVEL
&BAROSTAT
PRESSURE 0.
TIMECON 1000
&END BAROSTAT
&NOSE
LENGTH 3
YOSHIDA 3
TIMECON 1000
MTS 2
&END NOSE
&END MD
&END MOTION

353
tests/Fist/regtest/H2O-32_NPT_res_4.inp
View file

@ -1,163 +1,192 @@
&CP2K
PROGRAM Fist
PROJECT H2O
IOLEVEL 1
FFTLIB FFTW
RUN_TYPE MD
&END
&MD
ensemble: npt_i (nve,nvt,npt_i,npt_f)
steps: 2
timestep: 2.5 fs time step [fs]
temperature: 300.0 temperature [K]
restart: all start type (pos,posvel)
constraints: on
nose_parameter: &
length: 3 &
Yoshida: 3 &
timecon: 1000 fs &
mts: 2
barostat_parameter: &
pressure: 0. &
timecon: 1000 fs
print files 1
print screen 1
&END
&TOPOLOGY
FORCEFIELD ON
NHCOPT MOLECULE
&END
&EWALD
units angstrom
ewald_type spme
ewald_param .5 20 6
&END
&CONSTRAINTS
g3x3 add 1 1 2 3 1.8897268 1.8897268 3.0859239
&END
&FORCE_FIELD
charges
O -0.8476
H 0.4238
end
bonds
harmonic O H 0. 1.8
end
bends
harmonic H O H 0. 1.8
end
nonbonded
LENNARD-JONES O O 78.198 3.166 11.4
LENNARD-JONES O H 0.0 3.6705 11.4
LENNARD-JONES H H 0.0 3.30523 11.4
end
&END
&CELL
UNIT ANGSTROM
ABC 9.865 9.865 9.865
&END
&COORD
O -4.583 5.333 1.560 H2O
H -3.777 5.331 0.943 H2O
H -5.081 4.589 1.176 H2O
O -0.083 4.218 0.070 H2O
H -0.431 3.397 0.609 H2O
H 0.377 3.756 -0.688 H2O
O -1.488 2.692 4.125 H2O
H -2.465 2.433 3.916 H2O
H -1.268 2.145 4.952 H2O
O -2.461 -2.548 -6.136 H2O
H -1.892 -2.241 -6.921 H2O
H -1.970 -3.321 -5.773 H2O
O 4.032 0.161 2.183 H2O
H 4.272 -0.052 1.232 H2O
H 4.044 -0.760 2.641 H2O
O 2.950 -3.497 -1.006 H2O
H 2.599 -3.901 -0.129 H2O
H 3.193 -4.283 -1.533 H2O
O -2.890 -4.797 -2.735 H2O
H -2.810 -5.706 -2.297 H2O
H -2.437 -4.128 -2.039 H2O
O -0.553 0.922 -3.731 H2O
H -0.163 1.552 -3.085 H2O
H -1.376 0.544 -3.469 H2O
O 4.179 4.017 4.278 H2O
H 3.275 3.832 3.876 H2O
H 4.658 4.492 3.572 H2O
O 5.739 1.425 3.944 H2O
H 5.125 2.066 4.346 H2O
H 5.173 1.181 3.097 H2O
O 0.988 -0.760 -5.445 H2O
H 1.640 -1.372 -4.989 H2O
H 0.546 -0.220 -4.762 H2O
O -0.748 1.985 1.249 H2O
H -0.001 1.490 1.540 H2O
H -1.160 2.255 2.109 H2O
O 4.127 -0.234 -3.149 H2O
H 5.022 -0.436 -3.428 H2O
H 3.540 -0.918 -3.601 H2O
O -2.473 2.768 -1.395 H2O
H -1.533 2.719 -1.214 H2O
H -2.702 1.808 -1.479 H2O
O -0.124 -2.116 2.404 H2O
H 0.612 -2.593 2.010 H2O
H 0.265 -1.498 3.089 H2O
O 0.728 2.823 -2.190 H2O
H 0.646 3.694 -2.685 H2O
H 1.688 2.705 -1.947 H2O
O 4.256 -5.427 -2.644 H2O
H 5.222 -5.046 -2.479 H2O
H 4.174 -5.628 -3.593 H2O
O -3.178 -0.508 -4.227 H2O
H -2.762 -1.221 -4.818 H2O
H -3.603 0.073 -4.956 H2O
O -1.449 5.300 -4.805 H2O
H -1.397 4.470 -5.317 H2O
H -2.102 5.091 -4.067 H2O
O 3.354 2.192 -1.755 H2O
H 3.407 1.433 -2.405 H2O
H 3.971 2.958 -2.196 H2O
O 1.773 -4.018 1.769 H2O
H 1.121 -4.532 1.201 H2O
H 1.975 -4.529 2.618 H2O
O 1.526 1.384 2.712 H2O
H 2.317 1.070 2.251 H2O
H 1.353 0.657 3.364 H2O
O 2.711 -2.398 -4.253 H2O
H 2.202 -3.257 -4.120 H2O
H 3.305 -2.610 -5.099 H2O
O 6.933 0.093 -1.393 H2O
H 6.160 -0.137 -0.795 H2O
H 6.748 -0.394 -2.229 H2O
O -5.605 -2.549 3.151 H2O
H -4.756 -2.503 3.616 H2O
H -5.473 -3.187 2.378 H2O
O 0.821 -4.406 6.516 H2O
H 0.847 -3.675 7.225 H2O
H -0.014 -4.240 5.988 H2O
O 1.577 3.933 3.762 H2O
H 1.221 2.975 3.640 H2O
H 1.367 4.126 4.659 H2O
O -2.111 -3.741 -0.219 H2O
H -1.378 -4.425 -0.036 H2O
H -1.825 -2.775 0.003 H2O
O 0.926 -1.961 -2.063 H2O
H 0.149 -1.821 -1.402 H2O
H 1.725 -2.303 -1.536 H2O
O 4.531 -1.030 -0.547 H2O
H 4.290 -1.980 -0.581 H2O
H 4.292 -0.597 -1.390 H2O
O -0.740 -1.262 -0.029 H2O
H -1.272 -0.422 -0.099 H2O
H -0.403 -1.349 0.873 H2O
O 3.655 3.021 0.988 H2O
H 2.706 3.053 1.282 H2O
H 3.542 2.615 0.020 H2O
&END
&FORCE_EVAL
&MM
&FORCEFIELD
&BEND
ATOMS H O H
K 0.
THETA0 1.8
&END BEND
&BOND
ATOMS O H
K 0.
R0 1.8
&END BOND
&CHARGE
ATOM O
CHARGE -0.8476
&END CHARGE
&CHARGE
ATOM H
CHARGE 0.4238
&END CHARGE
&NONBONDED
&LENNARD-JONES
atom O O
EPSILON 78.198
SIGMA 3.166
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atom O H
EPSILON 0.0
SIGMA 3.6705
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atom H H
EPSILON 0.0
SIGMA 3.30523
RCUT 11.4
&END LENNARD-JONES
&END NONBONDED
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE spme
ALPHA .5
GMAX 20
O_SPLINE 6
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 9.865 9.865 9.865
UNIT ANGSTROM
&END CELL
&CONSTRAINT
&G3X3
DISTANCES 1.8897268 1.8897268 3.0859239
MOLECULE 1
ATOMS 1 2 3
&END G3X3
&END CONSTRAINT
&COORD
O -4.583 5.333 1.560 H2O
H -3.777 5.331 0.943 H2O
H -5.081 4.589 1.176 H2O
O -0.083 4.218 0.070 H2O
H -0.431 3.397 0.609 H2O
H 0.377 3.756 -0.688 H2O
O -1.488 2.692 4.125 H2O
H -2.465 2.433 3.916 H2O
H -1.268 2.145 4.952 H2O
O -2.461 -2.548 -6.136 H2O
H -1.892 -2.241 -6.921 H2O
H -1.970 -3.321 -5.773 H2O
O 4.032 0.161 2.183 H2O
H 4.272 -0.052 1.232 H2O
H 4.044 -0.760 2.641 H2O
O 2.950 -3.497 -1.006 H2O
H 2.599 -3.901 -0.129 H2O
H 3.193 -4.283 -1.533 H2O
O -2.890 -4.797 -2.735 H2O
H -2.810 -5.706 -2.297 H2O
H -2.437 -4.128 -2.039 H2O
O -0.553 0.922 -3.731 H2O
H -0.163 1.552 -3.085 H2O
H -1.376 0.544 -3.469 H2O
O 4.179 4.017 4.278 H2O
H 3.275 3.832 3.876 H2O
H 4.658 4.492 3.572 H2O
O 5.739 1.425 3.944 H2O
H 5.125 2.066 4.346 H2O
H 5.173 1.181 3.097 H2O
O 0.988 -0.760 -5.445 H2O
H 1.640 -1.372 -4.989 H2O
H 0.546 -0.220 -4.762 H2O
O -0.748 1.985 1.249 H2O
H -0.001 1.490 1.540 H2O
H -1.160 2.255 2.109 H2O
O 4.127 -0.234 -3.149 H2O
H 5.022 -0.436 -3.428 H2O
H 3.540 -0.918 -3.601 H2O
O -2.473 2.768 -1.395 H2O
H -1.533 2.719 -1.214 H2O
H -2.702 1.808 -1.479 H2O
O -0.124 -2.116 2.404 H2O
H 0.612 -2.593 2.010 H2O
H 0.265 -1.498 3.089 H2O
O 0.728 2.823 -2.190 H2O
H 0.646 3.694 -2.685 H2O
H 1.688 2.705 -1.947 H2O
O 4.256 -5.427 -2.644 H2O
H 5.222 -5.046 -2.479 H2O
H 4.174 -5.628 -3.593 H2O
O -3.178 -0.508 -4.227 H2O
H -2.762 -1.221 -4.818 H2O
H -3.603 0.073 -4.956 H2O
O -1.449 5.300 -4.805 H2O
H -1.397 4.470 -5.317 H2O
H -2.102 5.091 -4.067 H2O
O 3.354 2.192 -1.755 H2O
H 3.407 1.433 -2.405 H2O
H 3.971 2.958 -2.196 H2O
O 1.773 -4.018 1.769 H2O
H 1.121 -4.532 1.201 H2O
H 1.975 -4.529 2.618 H2O
O 1.526 1.384 2.712 H2O
H 2.317 1.070 2.251 H2O
H 1.353 0.657 3.364 H2O
O 2.711 -2.398 -4.253 H2O
H 2.202 -3.257 -4.120 H2O
H 3.305 -2.610 -5.099 H2O
O 6.933 0.093 -1.393 H2O
H 6.160 -0.137 -0.795 H2O
H 6.748 -0.394 -2.229 H2O
O -5.605 -2.549 3.151 H2O
H -4.756 -2.503 3.616 H2O
H -5.473 -3.187 2.378 H2O
O 0.821 -4.406 6.516 H2O
H 0.847 -3.675 7.225 H2O
H -0.014 -4.240 5.988 H2O
O 1.577 3.933 3.762 H2O
H 1.221 2.975 3.640 H2O
H 1.367 4.126 4.659 H2O
O -2.111 -3.741 -0.219 H2O
H -1.378 -4.425 -0.036 H2O
H -1.825 -2.775 0.003 H2O
O 0.926 -1.961 -2.063 H2O
H 0.149 -1.821 -1.402 H2O
H 1.725 -2.303 -1.536 H2O
O 4.531 -1.030 -0.547 H2O
H 4.290 -1.980 -0.581 H2O
H 4.292 -0.597 -1.390 H2O
O -0.740 -1.262 -0.029 H2O
H -1.272 -0.422 -0.099 H2O
H -0.403 -1.349 0.873 H2O
O 3.655 3.021 0.988 H2O
H 2.706 3.053 1.282 H2O
H 3.542 2.615 0.020 H2O
&END COORD
&TOPOLOGY
NHCOPT MOLECULE
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROGRAM Fist
PROJECT H2O
RUN_TYPE MD
&END GLOBAL
&MOTION
&MD
ENSEMBLE NPT_I
STEPS 2
TIMESTEP 2.5
TEMPERATURE 300.0
RESTART ALL
&BAROSTAT
PRESSURE 0.
TIMECON 1000
&END BAROSTAT
&NOSE
LENGTH 3
YOSHIDA 3
TIMECON 1000
MTS 2
&END NOSE
&END MD
&END MOTION

346
tests/Fist/regtest/H2O-32_PME.inp
View file

@ -1,160 +1,188 @@
&CP2K
PROGRAM Fist
PROJECT H2O
IOLEVEL 1
FFTLIB FFTSG
RUN_TYPE MD
&END
&MD
ensemble: nvt (nve,nvt,npt_i,npt_f)
steps: 10
timestep: 2.5 fs time step [fs]
temperature: 300.0 temperature [K]
restart: init start type (pos,posvel)
constraints: on
nose_parameter: &
length: 3 &
Yoshida: 3 &
timecon: 1000 fs &
mts: 2
print files 50
print screen 1
&END
&TOPOLOGY
FORCEFIELD ON
NHCOPT MOLECULE
&END
&EWALD
units angstrom
ewald_type pme
ewald_param .5 11 1e-6
&END
&CONSTRAINTS
g3x3 add 1 1 2 3 1.8897268 1.8897268 3.0859239
&END
&FORCE_FIELD
charges
O -0.8476
H 0.4238
end
bonds
harmonic O H 0. 1.8
end
bends
harmonic H O H 0. 1.8
end
nonbonded
LENNARD-JONES O O 78.198 3.166 11.4
LENNARD-JONES O H 0.0 3.6705 11.4
LENNARD-JONES H H 0.0 3.30523 11.4
end
&END
&CELL
UNIT ANGSTROM
ABC 9.865 9.865 9.865
&END
&COORD
O -4.583 5.333 1.560 H2O
H -3.777 5.331 0.943 H2O
H -5.081 4.589 1.176 H2O
O -0.083 4.218 0.070 H2O
H -0.431 3.397 0.609 H2O
H 0.377 3.756 -0.688 H2O
O -1.488 2.692 4.125 H2O
H -2.465 2.433 3.916 H2O
H -1.268 2.145 4.952 H2O
O -2.461 -2.548 -6.136 H2O
H -1.892 -2.241 -6.921 H2O
H -1.970 -3.321 -5.773 H2O
O 4.032 0.161 2.183 H2O
H 4.272 -0.052 1.232 H2O
H 4.044 -0.760 2.641 H2O
O 2.950 -3.497 -1.006 H2O
H 2.599 -3.901 -0.129 H2O
H 3.193 -4.283 -1.533 H2O
O -2.890 -4.797 -2.735 H2O
H -2.810 -5.706 -2.297 H2O
H -2.437 -4.128 -2.039 H2O
O -0.553 0.922 -3.731 H2O
H -0.163 1.552 -3.085 H2O
H -1.376 0.544 -3.469 H2O
O 4.179 4.017 4.278 H2O
H 3.275 3.832 3.876 H2O
H 4.658 4.492 3.572 H2O
O 5.739 1.425 3.944 H2O
H 5.125 2.066 4.346 H2O
H 5.173 1.181 3.097 H2O
O 0.988 -0.760 -5.445 H2O
H 1.640 -1.372 -4.989 H2O
H 0.546 -0.220 -4.762 H2O
O -0.748 1.985 1.249 H2O
H -0.001 1.490 1.540 H2O
H -1.160 2.255 2.109 H2O
O 4.127 -0.234 -3.149 H2O
H 5.022 -0.436 -3.428 H2O
H 3.540 -0.918 -3.601 H2O
O -2.473 2.768 -1.395 H2O
H -1.533 2.719 -1.214 H2O
H -2.702 1.808 -1.479 H2O
O -0.124 -2.116 2.404 H2O
H 0.612 -2.593 2.010 H2O
H 0.265 -1.498 3.089 H2O
O 0.728 2.823 -2.190 H2O
H 0.646 3.694 -2.685 H2O
H 1.688 2.705 -1.947 H2O
O 4.256 -5.427 -2.644 H2O
H 5.222 -5.046 -2.479 H2O
H 4.174 -5.628 -3.593 H2O
O -3.178 -0.508 -4.227 H2O
H -2.762 -1.221 -4.818 H2O
H -3.603 0.073 -4.956 H2O
O -1.449 5.300 -4.805 H2O
H -1.397 4.470 -5.317 H2O
H -2.102 5.091 -4.067 H2O
O 3.354 2.192 -1.755 H2O
H 3.407 1.433 -2.405 H2O
H 3.971 2.958 -2.196 H2O
O 1.773 -4.018 1.769 H2O
H 1.121 -4.532 1.201 H2O
H 1.975 -4.529 2.618 H2O
O 1.526 1.384 2.712 H2O
H 2.317 1.070 2.251 H2O
H 1.353 0.657 3.364 H2O
O 2.711 -2.398 -4.253 H2O
H 2.202 -3.257 -4.120 H2O
H 3.305 -2.610 -5.099 H2O
O 6.933 0.093 -1.393 H2O
H 6.160 -0.137 -0.795 H2O
H 6.748 -0.394 -2.229 H2O
O -5.605 -2.549 3.151 H2O
H -4.756 -2.503 3.616 H2O
H -5.473 -3.187 2.378 H2O
O 0.821 -4.406 6.516 H2O
H 0.847 -3.675 7.225 H2O
H -0.014 -4.240 5.988 H2O
O 1.577 3.933 3.762 H2O
H 1.221 2.975 3.640 H2O
H 1.367 4.126 4.659 H2O
O -2.111 -3.741 -0.219 H2O
H -1.378 -4.425 -0.036 H2O
H -1.825 -2.775 0.003 H2O
O 0.926 -1.961 -2.063 H2O
H 0.149 -1.821 -1.402 H2O
H 1.725 -2.303 -1.536 H2O
O 4.531 -1.030 -0.547 H2O
H 4.290 -1.980 -0.581 H2O
H 4.292 -0.597 -1.390 H2O
O -0.740 -1.262 -0.029 H2O
H -1.272 -0.422 -0.099 H2O
H -0.403 -1.349 0.873 H2O
O 3.655 3.021 0.988 H2O
H 2.706 3.053 1.282 H2O
H 3.542 2.615 0.020 H2O
&END
&FORCE_EVAL
&MM
&FORCEFIELD
&BEND
ATOMS H O H
K 0.
THETA0 1.8
&END BEND
&BOND
ATOMS O H
K 0.
R0 1.8
&END BOND
&CHARGE
ATOM O
CHARGE -0.8476
&END CHARGE
&CHARGE
ATOM H
CHARGE 0.4238
&END CHARGE
&NONBONDED
&LENNARD-JONES
atom O O
EPSILON 78.198
SIGMA 3.166
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atom O H
EPSILON 0.0
SIGMA 3.6705
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atom H H
EPSILON 0.0
SIGMA 3.30523
RCUT 11.4
&END LENNARD-JONES
&END NONBONDED
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE pme
ALPHA .5
NS_MAX 11
EPSILON 1e-6
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 9.865 9.865 9.865
UNIT ANGSTROM
&END CELL
&CONSTRAINT
&G3X3
DISTANCES 1.8897268 1.8897268 3.0859239
MOLECULE 1
ATOMS 1 2 3
&END G3X3
&END CONSTRAINT
&COORD
O -4.583 5.333 1.560 H2O
H -3.777 5.331 0.943 H2O
H -5.081 4.589 1.176 H2O
O -0.083 4.218 0.070 H2O
H -0.431 3.397 0.609 H2O
H 0.377 3.756 -0.688 H2O
O -1.488 2.692 4.125 H2O
H -2.465 2.433 3.916 H2O
H -1.268 2.145 4.952 H2O
O -2.461 -2.548 -6.136 H2O
H -1.892 -2.241 -6.921 H2O
H -1.970 -3.321 -5.773 H2O
O 4.032 0.161 2.183 H2O
H 4.272 -0.052 1.232 H2O
H 4.044 -0.760 2.641 H2O
O 2.950 -3.497 -1.006 H2O
H 2.599 -3.901 -0.129 H2O
H 3.193 -4.283 -1.533 H2O
O -2.890 -4.797 -2.735 H2O
H -2.810 -5.706 -2.297 H2O
H -2.437 -4.128 -2.039 H2O
O -0.553 0.922 -3.731 H2O
H -0.163 1.552 -3.085 H2O
H -1.376 0.544 -3.469 H2O
O 4.179 4.017 4.278 H2O
H 3.275 3.832 3.876 H2O
H 4.658 4.492 3.572 H2O
O 5.739 1.425 3.944 H2O
H 5.125 2.066 4.346 H2O
H 5.173 1.181 3.097 H2O
O 0.988 -0.760 -5.445 H2O
H 1.640 -1.372 -4.989 H2O
H 0.546 -0.220 -4.762 H2O
O -0.748 1.985 1.249 H2O
H -0.001 1.490 1.540 H2O
H -1.160 2.255 2.109 H2O
O 4.127 -0.234 -3.149 H2O
H 5.022 -0.436 -3.428 H2O
H 3.540 -0.918 -3.601 H2O
O -2.473 2.768 -1.395 H2O
H -1.533 2.719 -1.214 H2O
H -2.702 1.808 -1.479 H2O
O -0.124 -2.116 2.404 H2O
H 0.612 -2.593 2.010 H2O
H 0.265 -1.498 3.089 H2O
O 0.728 2.823 -2.190 H2O
H 0.646 3.694 -2.685 H2O
H 1.688 2.705 -1.947 H2O
O 4.256 -5.427 -2.644 H2O
H 5.222 -5.046 -2.479 H2O
H 4.174 -5.628 -3.593 H2O
O -3.178 -0.508 -4.227 H2O
H -2.762 -1.221 -4.818 H2O
H -3.603 0.073 -4.956 H2O
O -1.449 5.300 -4.805 H2O
H -1.397 4.470 -5.317 H2O
H -2.102 5.091 -4.067 H2O
O 3.354 2.192 -1.755 H2O
H 3.407 1.433 -2.405 H2O
H 3.971 2.958 -2.196 H2O
O 1.773 -4.018 1.769 H2O
H 1.121 -4.532 1.201 H2O
H 1.975 -4.529 2.618 H2O
O 1.526 1.384 2.712 H2O
H 2.317 1.070 2.251 H2O
H 1.353 0.657 3.364 H2O
O 2.711 -2.398 -4.253 H2O
H 2.202 -3.257 -4.120 H2O
H 3.305 -2.610 -5.099 H2O
O 6.933 0.093 -1.393 H2O
H 6.160 -0.137 -0.795 H2O
H 6.748 -0.394 -2.229 H2O
O -5.605 -2.549 3.151 H2O
H -4.756 -2.503 3.616 H2O
H -5.473 -3.187 2.378 H2O
O 0.821 -4.406 6.516 H2O
H 0.847 -3.675 7.225 H2O
H -0.014 -4.240 5.988 H2O
O 1.577 3.933 3.762 H2O
H 1.221 2.975 3.640 H2O
H 1.367 4.126 4.659 H2O
O -2.111 -3.741 -0.219 H2O
H -1.378 -4.425 -0.036 H2O
H -1.825 -2.775 0.003 H2O
O 0.926 -1.961 -2.063 H2O
H 0.149 -1.821 -1.402 H2O
H 1.725 -2.303 -1.536 H2O
O 4.531 -1.030 -0.547 H2O
H 4.290 -1.980 -0.581 H2O
H 4.292 -0.597 -1.390 H2O
O -0.740 -1.262 -0.029 H2O
H -1.272 -0.422 -0.099 H2O
H -0.403 -1.349 0.873 H2O
O 3.655 3.021 0.988 H2O
H 2.706 3.053 1.282 H2O
H 3.542 2.615 0.020 H2O
&END COORD
&TOPOLOGY
NHCOPT MOLECULE
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PROGRAM Fist
PROJECT H2O
RUN_TYPE MD
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVT
STEPS 10
TIMESTEP 2.5
TEMPERATURE 300.0
RESTART INIT
&NOSE
LENGTH 3
YOSHIDA 3
TIMECON 1000
MTS 2
&END NOSE
&END MD
&END MOTION

346
tests/Fist/regtest/H2O-32_SPME.inp
View file

@ -1,160 +1,188 @@
&CP2K
PROGRAM Fist
PROJECT H2O
IOLEVEL 1
FFTLIB FFTW
RUN_TYPE MD
&END
&MD
ensemble: nvt (nve,nvt,npt_i,npt_f)
steps: 10
timestep: 2.5 fs time step [fs]
temperature: 300.0 temperature [K]
restart: init start type (pos,posvel)
constraints: on
nose_parameter: &
length: 3 &
Yoshida: 3 &
timecon: 1000 fs &
mts: 2
print files 50
print screen 1
&END
&TOPOLOGY
FORCEFIELD ON
NHCOPT MOLECULE
&END
&EWALD
units angstrom
ewald_type spme
ewald_param .5 20 6
&END
&CONSTRAINTS
g3x3 add 1 1 2 3 1.8897268 1.8897268 3.0859239
&END
&FORCE_FIELD
charges
O -0.8476
H 0.4238
end
bonds
harmonic O H 0. 1.8
end
bends
harmonic H O H 0. 1.8
end
nonbonded
LENNARD-JONES O O 78.198 3.166 11.4
LENNARD-JONES O H 0.0 3.6705 11.4
LENNARD-JONES H H 0.0 3.30523 11.4
end
&END
&CELL
UNIT ANGSTROM
ABC 9.865 9.865 9.865
&END
&COORD
O -4.583 5.333 1.560 H2O
H -3.777 5.331 0.943 H2O
H -5.081 4.589 1.176 H2O
O -0.083 4.218 0.070 H2O
H -0.431 3.397 0.609 H2O
H 0.377 3.756 -0.688 H2O
O -1.488 2.692 4.125 H2O
H -2.465 2.433 3.916 H2O
H -1.268 2.145 4.952 H2O
O -2.461 -2.548 -6.136 H2O
H -1.892 -2.241 -6.921 H2O
H -1.970 -3.321 -5.773 H2O
O 4.032 0.161 2.183 H2O
H 4.272 -0.052 1.232 H2O
H 4.044 -0.760 2.641 H2O
O 2.950 -3.497 -1.006 H2O
H 2.599 -3.901 -0.129 H2O
H 3.193 -4.283 -1.533 H2O
O -2.890 -4.797 -2.735 H2O
H -2.810 -5.706 -2.297 H2O
H -2.437 -4.128 -2.039 H2O
O -0.553 0.922 -3.731 H2O
H -0.163 1.552 -3.085 H2O
H -1.376 0.544 -3.469 H2O
O 4.179 4.017 4.278 H2O
H 3.275 3.832 3.876 H2O
H 4.658 4.492 3.572 H2O
O 5.739 1.425 3.944 H2O
H 5.125 2.066 4.346 H2O
H 5.173 1.181 3.097 H2O
O 0.988 -0.760 -5.445 H2O
H 1.640 -1.372 -4.989 H2O
H 0.546 -0.220 -4.762 H2O
O -0.748 1.985 1.249 H2O
H -0.001 1.490 1.540 H2O
H -1.160 2.255 2.109 H2O
O 4.127 -0.234 -3.149 H2O
H 5.022 -0.436 -3.428 H2O
H 3.540 -0.918 -3.601 H2O
O -2.473 2.768 -1.395 H2O
H -1.533 2.719 -1.214 H2O
H -2.702 1.808 -1.479 H2O
O -0.124 -2.116 2.404 H2O
H 0.612 -2.593 2.010 H2O
H 0.265 -1.498 3.089 H2O
O 0.728 2.823 -2.190 H2O
H 0.646 3.694 -2.685 H2O
H 1.688 2.705 -1.947 H2O
O 4.256 -5.427 -2.644 H2O
H 5.222 -5.046 -2.479 H2O
H 4.174 -5.628 -3.593 H2O
O -3.178 -0.508 -4.227 H2O
H -2.762 -1.221 -4.818 H2O
H -3.603 0.073 -4.956 H2O
O -1.449 5.300 -4.805 H2O
H -1.397 4.470 -5.317 H2O
H -2.102 5.091 -4.067 H2O
O 3.354 2.192 -1.755 H2O
H 3.407 1.433 -2.405 H2O
H 3.971 2.958 -2.196 H2O
O 1.773 -4.018 1.769 H2O
H 1.121 -4.532 1.201 H2O
H 1.975 -4.529 2.618 H2O
O 1.526 1.384 2.712 H2O
H 2.317 1.070 2.251 H2O
H 1.353 0.657 3.364 H2O
O 2.711 -2.398 -4.253 H2O
H 2.202 -3.257 -4.120 H2O
H 3.305 -2.610 -5.099 H2O
O 6.933 0.093 -1.393 H2O
H 6.160 -0.137 -0.795 H2O
H 6.748 -0.394 -2.229 H2O
O -5.605 -2.549 3.151 H2O
H -4.756 -2.503 3.616 H2O
H -5.473 -3.187 2.378 H2O
O 0.821 -4.406 6.516 H2O
H 0.847 -3.675 7.225 H2O
H -0.014 -4.240 5.988 H2O
O 1.577 3.933 3.762 H2O
H 1.221 2.975 3.640 H2O
H 1.367 4.126 4.659 H2O
O -2.111 -3.741 -0.219 H2O
H -1.378 -4.425 -0.036 H2O
H -1.825 -2.775 0.003 H2O
O 0.926 -1.961 -2.063 H2O
H 0.149 -1.821 -1.402 H2O
H 1.725 -2.303 -1.536 H2O
O 4.531 -1.030 -0.547 H2O
H 4.290 -1.980 -0.581 H2O
H 4.292 -0.597 -1.390 H2O
O -0.740 -1.262 -0.029 H2O
H -1.272 -0.422 -0.099 H2O
H -0.403 -1.349 0.873 H2O
O 3.655 3.021 0.988 H2O
H 2.706 3.053 1.282 H2O
H 3.542 2.615 0.020 H2O
&END
&FORCE_EVAL
&MM
&FORCEFIELD
&BEND
ATOMS H O H
K 0.
THETA0 1.8
&END BEND
&BOND
ATOMS O H
K 0.
R0 1.8
&END BOND
&CHARGE
ATOM O
CHARGE -0.8476
&END CHARGE
&CHARGE
ATOM H
CHARGE 0.4238
&END CHARGE
&NONBONDED
&LENNARD-JONES
atom O O
EPSILON 78.198
SIGMA 3.166
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atom O H
EPSILON 0.0
SIGMA 3.6705
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atom H H
EPSILON 0.0
SIGMA 3.30523
RCUT 11.4
&END LENNARD-JONES
&END NONBONDED
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE spme
ALPHA .5
GMAX 20
O_SPLINE 6
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 9.865 9.865 9.865
UNIT ANGSTROM
&END CELL
&CONSTRAINT
&G3X3
DISTANCES 1.8897268 1.8897268 3.0859239
MOLECULE 1
ATOMS 1 2 3
&END G3X3
&END CONSTRAINT
&COORD
O -4.583 5.333 1.560 H2O
H -3.777 5.331 0.943 H2O
H -5.081 4.589 1.176 H2O
O -0.083 4.218 0.070 H2O
H -0.431 3.397 0.609 H2O
H 0.377 3.756 -0.688 H2O
O -1.488 2.692 4.125 H2O
H -2.465 2.433 3.916 H2O
H -1.268 2.145 4.952 H2O
O -2.461 -2.548 -6.136 H2O
H -1.892 -2.241 -6.921 H2O
H -1.970 -3.321 -5.773 H2O
O 4.032 0.161 2.183 H2O
H 4.272 -0.052 1.232 H2O
H 4.044 -0.760 2.641 H2O
O 2.950 -3.497 -1.006 H2O
H 2.599 -3.901 -0.129 H2O
H 3.193 -4.283 -1.533 H2O
O -2.890 -4.797 -2.735 H2O
H -2.810 -5.706 -2.297 H2O
H -2.437 -4.128 -2.039 H2O
O -0.553 0.922 -3.731 H2O
H -0.163 1.552 -3.085 H2O
H -1.376 0.544 -3.469 H2O
O 4.179 4.017 4.278 H2O
H 3.275 3.832 3.876 H2O
H 4.658 4.492 3.572 H2O
O 5.739 1.425 3.944 H2O
H 5.125 2.066 4.346 H2O
H 5.173 1.181 3.097 H2O
O 0.988 -0.760 -5.445 H2O
H 1.640 -1.372 -4.989 H2O
H 0.546 -0.220 -4.762 H2O
O -0.748 1.985 1.249 H2O
H -0.001 1.490 1.540 H2O
H -1.160 2.255 2.109 H2O
O 4.127 -0.234 -3.149 H2O
H 5.022 -0.436 -3.428 H2O
H 3.540 -0.918 -3.601 H2O
O -2.473 2.768 -1.395 H2O
H -1.533 2.719 -1.214 H2O
H -2.702 1.808 -1.479 H2O
O -0.124 -2.116 2.404 H2O
H 0.612 -2.593 2.010 H2O
H 0.265 -1.498 3.089 H2O
O 0.728 2.823 -2.190 H2O
H 0.646 3.694 -2.685 H2O
H 1.688 2.705 -1.947 H2O
O 4.256 -5.427 -2.644 H2O
H 5.222 -5.046 -2.479 H2O
H 4.174 -5.628 -3.593 H2O
O -3.178 -0.508 -4.227 H2O
H -2.762 -1.221 -4.818 H2O
H -3.603 0.073 -4.956 H2O
O -1.449 5.300 -4.805 H2O
H -1.397 4.470 -5.317 H2O
H -2.102 5.091 -4.067 H2O
O 3.354 2.192 -1.755 H2O
H 3.407 1.433 -2.405 H2O
H 3.971 2.958 -2.196 H2O
O 1.773 -4.018 1.769 H2O
H 1.121 -4.532 1.201 H2O
H 1.975 -4.529 2.618 H2O
O 1.526 1.384 2.712 H2O
H 2.317 1.070 2.251 H2O
H 1.353 0.657 3.364 H2O
O 2.711 -2.398 -4.253 H2O
H 2.202 -3.257 -4.120 H2O
H 3.305 -2.610 -5.099 H2O
O 6.933 0.093 -1.393 H2O
H 6.160 -0.137 -0.795 H2O
H 6.748 -0.394 -2.229 H2O
O -5.605 -2.549 3.151 H2O
H -4.756 -2.503 3.616 H2O
H -5.473 -3.187 2.378 H2O
O 0.821 -4.406 6.516 H2O
H 0.847 -3.675 7.225 H2O
H -0.014 -4.240 5.988 H2O
O 1.577 3.933 3.762 H2O
H 1.221 2.975 3.640 H2O
H 1.367 4.126 4.659 H2O
O -2.111 -3.741 -0.219 H2O
H -1.378 -4.425 -0.036 H2O
H -1.825 -2.775 0.003 H2O
O 0.926 -1.961 -2.063 H2O
H 0.149 -1.821 -1.402 H2O
H 1.725 -2.303 -1.536 H2O
O 4.531 -1.030 -0.547 H2O
H 4.290 -1.980 -0.581 H2O
H 4.292 -0.597 -1.390 H2O
O -0.740 -1.262 -0.029 H2O
H -1.272 -0.422 -0.099 H2O
H -0.403 -1.349 0.873 H2O
O 3.655 3.021 0.988 H2O
H 2.706 3.053 1.282 H2O
H 3.542 2.615 0.020 H2O
&END COORD
&TOPOLOGY
NHCOPT MOLECULE
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROGRAM Fist
PROJECT H2O
RUN_TYPE MD
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVT
STEPS 10
TIMESTEP 2.5
TEMPERATURE 300.0
RESTART INIT
&NOSE
LENGTH 3
YOSHIDA 3
TIMECON 1000
MTS 2
&END NOSE
&END MD
&END MOTION

346
tests/Fist/regtest/H2O-32_SPME_res_1.inp
View file

@ -1,160 +1,188 @@
&CP2K
PROGRAM Fist
PROJECT H2O
IOLEVEL 1
FFTLIB FFTW
RUN_TYPE MD
&END
&MD
ensemble: nvt (nve,nvt,npt_i,npt_f)
steps: 2
timestep: 2.5 fs time step [fs]
temperature: 300.0 temperature [K]
restart: init start type (pos,posvel)
constraints: on
nose_parameter: &
length: 3 &
Yoshida: 3 &
timecon: 1000 fs &
mts: 2
print files 1
print screen 1
&END
&TOPOLOGY
FORCEFIELD ON
NHCOPT MOLECULE
&END
&EWALD
units angstrom
ewald_type spme
ewald_param .5 20 6
&END
&CONSTRAINTS
g3x3 add 1 1 2 3 1.8897268 1.8897268 3.0859239
&END
&FORCE_FIELD
charges
O -0.8476
H 0.4238
end
bonds
harmonic O H 0. 1.8
end
bends
harmonic H O H 0. 1.8
end
nonbonded
LENNARD-JONES O O 78.198 3.166 11.4
LENNARD-JONES O H 0.0 3.6705 11.4
LENNARD-JONES H H 0.0 3.30523 11.4
end
&END
&CELL
UNIT ANGSTROM
ABC 9.865 9.865 9.865
&END
&COORD
O -4.583 5.333 1.560 H2O
H -3.777 5.331 0.943 H2O
H -5.081 4.589 1.176 H2O
O -0.083 4.218 0.070 H2O
H -0.431 3.397 0.609 H2O
H 0.377 3.756 -0.688 H2O
O -1.488 2.692 4.125 H2O
H -2.465 2.433 3.916 H2O
H -1.268 2.145 4.952 H2O
O -2.461 -2.548 -6.136 H2O
H -1.892 -2.241 -6.921 H2O
H -1.970 -3.321 -5.773 H2O
O 4.032 0.161 2.183 H2O
H 4.272 -0.052 1.232 H2O
H 4.044 -0.760 2.641 H2O
O 2.950 -3.497 -1.006 H2O
H 2.599 -3.901 -0.129 H2O
H 3.193 -4.283 -1.533 H2O
O -2.890 -4.797 -2.735 H2O
H -2.810 -5.706 -2.297 H2O
H -2.437 -4.128 -2.039 H2O
O -0.553 0.922 -3.731 H2O
H -0.163 1.552 -3.085 H2O
H -1.376 0.544 -3.469 H2O
O 4.179 4.017 4.278 H2O
H 3.275 3.832 3.876 H2O
H 4.658 4.492 3.572 H2O
O 5.739 1.425 3.944 H2O
H 5.125 2.066 4.346 H2O
H 5.173 1.181 3.097 H2O
O 0.988 -0.760 -5.445 H2O
H 1.640 -1.372 -4.989 H2O
H 0.546 -0.220 -4.762 H2O
O -0.748 1.985 1.249 H2O
H -0.001 1.490 1.540 H2O
H -1.160 2.255 2.109 H2O
O 4.127 -0.234 -3.149 H2O
H 5.022 -0.436 -3.428 H2O
H 3.540 -0.918 -3.601 H2O
O -2.473 2.768 -1.395 H2O
H -1.533 2.719 -1.214 H2O
H -2.702 1.808 -1.479 H2O
O -0.124 -2.116 2.404 H2O
H 0.612 -2.593 2.010 H2O
H 0.265 -1.498 3.089 H2O
O 0.728 2.823 -2.190 H2O
H 0.646 3.694 -2.685 H2O
H 1.688 2.705 -1.947 H2O
O 4.256 -5.427 -2.644 H2O
H 5.222 -5.046 -2.479 H2O
H 4.174 -5.628 -3.593 H2O
O -3.178 -0.508 -4.227 H2O
H -2.762 -1.221 -4.818 H2O
H -3.603 0.073 -4.956 H2O
O -1.449 5.300 -4.805 H2O
H -1.397 4.470 -5.317 H2O
H -2.102 5.091 -4.067 H2O
O 3.354 2.192 -1.755 H2O
H 3.407 1.433 -2.405 H2O
H 3.971 2.958 -2.196 H2O
O 1.773 -4.018 1.769 H2O
H 1.121 -4.532 1.201 H2O
H 1.975 -4.529 2.618 H2O
O 1.526 1.384 2.712 H2O
H 2.317 1.070 2.251 H2O
H 1.353 0.657 3.364 H2O
O 2.711 -2.398 -4.253 H2O
H 2.202 -3.257 -4.120 H2O
H 3.305 -2.610 -5.099 H2O
O 6.933 0.093 -1.393 H2O
H 6.160 -0.137 -0.795 H2O
H 6.748 -0.394 -2.229 H2O
O -5.605 -2.549 3.151 H2O
H -4.756 -2.503 3.616 H2O
H -5.473 -3.187 2.378 H2O
O 0.821 -4.406 6.516 H2O
H 0.847 -3.675 7.225 H2O
H -0.014 -4.240 5.988 H2O
O 1.577 3.933 3.762 H2O
H 1.221 2.975 3.640 H2O
H 1.367 4.126 4.659 H2O
O -2.111 -3.741 -0.219 H2O
H -1.378 -4.425 -0.036 H2O
H -1.825 -2.775 0.003 H2O
O 0.926 -1.961 -2.063 H2O
H 0.149 -1.821 -1.402 H2O
H 1.725 -2.303 -1.536 H2O
O 4.531 -1.030 -0.547 H2O
H 4.290 -1.980 -0.581 H2O
H 4.292 -0.597 -1.390 H2O
O -0.740 -1.262 -0.029 H2O
H -1.272 -0.422 -0.099 H2O
H -0.403 -1.349 0.873 H2O
O 3.655 3.021 0.988 H2O
H 2.706 3.053 1.282 H2O
H 3.542 2.615 0.020 H2O
&END
&FORCE_EVAL
&MM
&FORCEFIELD
&BEND
ATOMS H O H
K 0.
THETA0 1.8
&END BEND
&BOND
ATOMS O H
K 0.
R0 1.8
&END BOND
&CHARGE
ATOM O
CHARGE -0.8476
&END CHARGE
&CHARGE
ATOM H
CHARGE 0.4238
&END CHARGE
&NONBONDED
&LENNARD-JONES
atom O O
EPSILON 78.198
SIGMA 3.166
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atom O H
EPSILON 0.0
SIGMA 3.6705
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atom H H
EPSILON 0.0
SIGMA 3.30523
RCUT 11.4
&END LENNARD-JONES
&END NONBONDED
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE spme
ALPHA .5
GMAX 20
O_SPLINE 6
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 9.865 9.865 9.865
UNIT ANGSTROM
&END CELL
&CONSTRAINT
&G3X3
DISTANCES 1.8897268 1.8897268 3.0859239
MOLECULE 1
ATOMS 1 2 3
&END G3X3
&END CONSTRAINT
&COORD
O -4.583 5.333 1.560 H2O
H -3.777 5.331 0.943 H2O
H -5.081 4.589 1.176 H2O
O -0.083 4.218 0.070 H2O
H -0.431 3.397 0.609 H2O
H 0.377 3.756 -0.688 H2O
O -1.488 2.692 4.125 H2O
H -2.465 2.433 3.916 H2O
H -1.268 2.145 4.952 H2O
O -2.461 -2.548 -6.136 H2O
H -1.892 -2.241 -6.921 H2O
H -1.970 -3.321 -5.773 H2O
O 4.032 0.161 2.183 H2O
H 4.272 -0.052 1.232 H2O
H 4.044 -0.760 2.641 H2O
O 2.950 -3.497 -1.006 H2O
H 2.599 -3.901 -0.129 H2O
H 3.193 -4.283 -1.533 H2O
O -2.890 -4.797 -2.735 H2O
H -2.810 -5.706 -2.297 H2O
H -2.437 -4.128 -2.039 H2O
O -0.553 0.922 -3.731 H2O
H -0.163 1.552 -3.085 H2O
H -1.376 0.544 -3.469 H2O
O 4.179 4.017 4.278 H2O
H 3.275 3.832 3.876 H2O
H 4.658 4.492 3.572 H2O
O 5.739 1.425 3.944 H2O
H 5.125 2.066 4.346 H2O
H 5.173 1.181 3.097 H2O
O 0.988 -0.760 -5.445 H2O
H 1.640 -1.372 -4.989 H2O
H 0.546 -0.220 -4.762 H2O
O -0.748 1.985 1.249 H2O
H -0.001 1.490 1.540 H2O
H -1.160 2.255 2.109 H2O
O 4.127 -0.234 -3.149 H2O
H 5.022 -0.436 -3.428 H2O
H 3.540 -0.918 -3.601 H2O
O -2.473 2.768 -1.395 H2O
H -1.533 2.719 -1.214 H2O
H -2.702 1.808 -1.479 H2O
O -0.124 -2.116 2.404 H2O
H 0.612 -2.593 2.010 H2O
H 0.265 -1.498 3.089 H2O
O 0.728 2.823 -2.190 H2O
H 0.646 3.694 -2.685 H2O
H 1.688 2.705 -1.947 H2O
O 4.256 -5.427 -2.644 H2O
H 5.222 -5.046 -2.479 H2O
H 4.174 -5.628 -3.593 H2O
O -3.178 -0.508 -4.227 H2O
H -2.762 -1.221 -4.818 H2O
H -3.603 0.073 -4.956 H2O
O -1.449 5.300 -4.805 H2O
H -1.397 4.470 -5.317 H2O
H -2.102 5.091 -4.067 H2O
O 3.354 2.192 -1.755 H2O
H 3.407 1.433 -2.405 H2O
H 3.971 2.958 -2.196 H2O
O 1.773 -4.018 1.769 H2O
H 1.121 -4.532 1.201 H2O
H 1.975 -4.529 2.618 H2O
O 1.526 1.384 2.712 H2O
H 2.317 1.070 2.251 H2O
H 1.353 0.657 3.364 H2O
O 2.711 -2.398 -4.253 H2O
H 2.202 -3.257 -4.120 H2O
H 3.305 -2.610 -5.099 H2O
O 6.933 0.093 -1.393 H2O
H 6.160 -0.137 -0.795 H2O
H 6.748 -0.394 -2.229 H2O
O -5.605 -2.549 3.151 H2O
H -4.756 -2.503 3.616 H2O
H -5.473 -3.187 2.378 H2O
O 0.821 -4.406 6.516 H2O
H 0.847 -3.675 7.225 H2O
H -0.014 -4.240 5.988 H2O
O 1.577 3.933 3.762 H2O
H 1.221 2.975 3.640 H2O
H 1.367 4.126 4.659 H2O
O -2.111 -3.741 -0.219 H2O
H -1.378 -4.425 -0.036 H2O
H -1.825 -2.775 0.003 H2O
O 0.926 -1.961 -2.063 H2O
H 0.149 -1.821 -1.402 H2O
H 1.725 -2.303 -1.536 H2O
O 4.531 -1.030 -0.547 H2O
H 4.290 -1.980 -0.581 H2O
H 4.292 -0.597 -1.390 H2O
O -0.740 -1.262 -0.029 H2O
H -1.272 -0.422 -0.099 H2O
H -0.403 -1.349 0.873 H2O
O 3.655 3.021 0.988 H2O
H 2.706 3.053 1.282 H2O
H 3.542 2.615 0.020 H2O
&END COORD
&TOPOLOGY
NHCOPT MOLECULE
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROGRAM Fist
PROJECT H2O
RUN_TYPE MD
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVT
STEPS 2
TIMESTEP 2.5
TEMPERATURE 300.0
RESTART INIT
&NOSE
LENGTH 3
YOSHIDA 3
TIMECON 1000
MTS 2
&END NOSE
&END MD
&END MOTION

346
tests/Fist/regtest/H2O-32_SPME_res_2.inp
View file

@ -1,160 +1,188 @@
&CP2K
PROGRAM Fist
PROJECT H2O
IOLEVEL 1
FFTLIB FFTW
RUN_TYPE MD
&END
&MD
ensemble: nvt (nve,nvt,npt_i,npt_f)
steps: 2
timestep: 2.5 fs time step [fs]
temperature: 300.0 temperature [K]
restart: pos start type (pos,posvel)
constraints: on
nose_parameter: &
length: 3 &
Yoshida: 3 &
timecon: 1000 fs &
mts: 2
print files 1
print screen 1
&END
&TOPOLOGY
FORCEFIELD ON
NHCOPT MOLECULE
&END
&EWALD
units angstrom
ewald_type spme
ewald_param .5 20 6
&END
&CONSTRAINTS
g3x3 add 1 1 2 3 1.8897268 1.8897268 3.0859239
&END
&FORCE_FIELD
charges
O -0.8476
H 0.4238
end
bonds
harmonic O H 0. 1.8
end
bends
harmonic H O H 0. 1.8
end
nonbonded
LENNARD-JONES O O 78.198 3.166 11.4
LENNARD-JONES O H 0.0 3.6705 11.4
LENNARD-JONES H H 0.0 3.30523 11.4
end
&END
&CELL
UNIT ANGSTROM
ABC 9.865 9.865 9.865
&END
&COORD
O -4.583 5.333 1.560 H2O
H -3.777 5.331 0.943 H2O
H -5.081 4.589 1.176 H2O
O -0.083 4.218 0.070 H2O
H -0.431 3.397 0.609 H2O
H 0.377 3.756 -0.688 H2O
O -1.488 2.692 4.125 H2O
H -2.465 2.433 3.916 H2O
H -1.268 2.145 4.952 H2O
O -2.461 -2.548 -6.136 H2O
H -1.892 -2.241 -6.921 H2O
H -1.970 -3.321 -5.773 H2O
O 4.032 0.161 2.183 H2O
H 4.272 -0.052 1.232 H2O
H 4.044 -0.760 2.641 H2O
O 2.950 -3.497 -1.006 H2O
H 2.599 -3.901 -0.129 H2O
H 3.193 -4.283 -1.533 H2O
O -2.890 -4.797 -2.735 H2O
H -2.810 -5.706 -2.297 H2O
H -2.437 -4.128 -2.039 H2O
O -0.553 0.922 -3.731 H2O
H -0.163 1.552 -3.085 H2O
H -1.376 0.544 -3.469 H2O
O 4.179 4.017 4.278 H2O
H 3.275 3.832 3.876 H2O
H 4.658 4.492 3.572 H2O
O 5.739 1.425 3.944 H2O
H 5.125 2.066 4.346 H2O
H 5.173 1.181 3.097 H2O
O 0.988 -0.760 -5.445 H2O
H 1.640 -1.372 -4.989 H2O
H 0.546 -0.220 -4.762 H2O
O -0.748 1.985 1.249 H2O
H -0.001 1.490 1.540 H2O
H -1.160 2.255 2.109 H2O
O 4.127 -0.234 -3.149 H2O
H 5.022 -0.436 -3.428 H2O
H 3.540 -0.918 -3.601 H2O
O -2.473 2.768 -1.395 H2O
H -1.533 2.719 -1.214 H2O
H -2.702 1.808 -1.479 H2O
O -0.124 -2.116 2.404 H2O
H 0.612 -2.593 2.010 H2O
H 0.265 -1.498 3.089 H2O
O 0.728 2.823 -2.190 H2O
H 0.646 3.694 -2.685 H2O
H 1.688 2.705 -1.947 H2O
O 4.256 -5.427 -2.644 H2O
H 5.222 -5.046 -2.479 H2O
H 4.174 -5.628 -3.593 H2O
O -3.178 -0.508 -4.227 H2O
H -2.762 -1.221 -4.818 H2O
H -3.603 0.073 -4.956 H2O
O -1.449 5.300 -4.805 H2O
H -1.397 4.470 -5.317 H2O
H -2.102 5.091 -4.067 H2O
O 3.354 2.192 -1.755 H2O
H 3.407 1.433 -2.405 H2O
H 3.971 2.958 -2.196 H2O
O 1.773 -4.018 1.769 H2O
H 1.121 -4.532 1.201 H2O
H 1.975 -4.529 2.618 H2O
O 1.526 1.384 2.712 H2O
H 2.317 1.070 2.251 H2O
H 1.353 0.657 3.364 H2O
O 2.711 -2.398 -4.253 H2O
H 2.202 -3.257 -4.120 H2O
H 3.305 -2.610 -5.099 H2O
O 6.933 0.093 -1.393 H2O
H 6.160 -0.137 -0.795 H2O
H 6.748 -0.394 -2.229 H2O
O -5.605 -2.549 3.151 H2O
H -4.756 -2.503 3.616 H2O
H -5.473 -3.187 2.378 H2O
O 0.821 -4.406 6.516 H2O
H 0.847 -3.675 7.225 H2O
H -0.014 -4.240 5.988 H2O
O 1.577 3.933 3.762 H2O
H 1.221 2.975 3.640 H2O
H 1.367 4.126 4.659 H2O
O -2.111 -3.741 -0.219 H2O
H -1.378 -4.425 -0.036 H2O
H -1.825 -2.775 0.003 H2O
O 0.926 -1.961 -2.063 H2O
H 0.149 -1.821 -1.402 H2O
H 1.725 -2.303 -1.536 H2O
O 4.531 -1.030 -0.547 H2O
H 4.290 -1.980 -0.581 H2O
H 4.292 -0.597 -1.390 H2O
O -0.740 -1.262 -0.029 H2O
H -1.272 -0.422 -0.099 H2O
H -0.403 -1.349 0.873 H2O
O 3.655 3.021 0.988 H2O
H 2.706 3.053 1.282 H2O
H 3.542 2.615 0.020 H2O
&END
&FORCE_EVAL
&MM
&FORCEFIELD
&BEND
ATOMS H O H
K 0.
THETA0 1.8
&END BEND
&BOND
ATOMS O H
K 0.
R0 1.8
&END BOND
&CHARGE
ATOM O
CHARGE -0.8476
&END CHARGE
&CHARGE
ATOM H
CHARGE 0.4238
&END CHARGE
&NONBONDED
&LENNARD-JONES
atom O O
EPSILON 78.198
SIGMA 3.166
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atom O H
EPSILON 0.0
SIGMA 3.6705
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atom H H
EPSILON 0.0
SIGMA 3.30523
RCUT 11.4
&END LENNARD-JONES
&END NONBONDED
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE spme
ALPHA .5
GMAX 20
O_SPLINE 6
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 9.865 9.865 9.865
UNIT ANGSTROM
&END CELL
&CONSTRAINT
&G3X3
DISTANCES 1.8897268 1.8897268 3.0859239
MOLECULE 1
ATOMS 1 2 3
&END G3X3
&END CONSTRAINT
&COORD
O -4.583 5.333 1.560 H2O
H -3.777 5.331 0.943 H2O
H -5.081 4.589 1.176 H2O
O -0.083 4.218 0.070 H2O
H -0.431 3.397 0.609 H2O
H 0.377 3.756 -0.688 H2O
O -1.488 2.692 4.125 H2O
H -2.465 2.433 3.916 H2O
H -1.268 2.145 4.952 H2O
O -2.461 -2.548 -6.136 H2O
H -1.892 -2.241 -6.921 H2O
H -1.970 -3.321 -5.773 H2O
O 4.032 0.161 2.183 H2O
H 4.272 -0.052 1.232 H2O
H 4.044 -0.760 2.641 H2O
O 2.950 -3.497 -1.006 H2O
H 2.599 -3.901 -0.129 H2O
H 3.193 -4.283 -1.533 H2O
O -2.890 -4.797 -2.735 H2O
H -2.810 -5.706 -2.297 H2O
H -2.437 -4.128 -2.039 H2O
O -0.553 0.922 -3.731 H2O
H -0.163 1.552 -3.085 H2O
H -1.376 0.544 -3.469 H2O
O 4.179 4.017 4.278 H2O
H 3.275 3.832 3.876 H2O
H 4.658 4.492 3.572 H2O
O 5.739 1.425 3.944 H2O
H 5.125 2.066 4.346 H2O
H 5.173 1.181 3.097 H2O
O 0.988 -0.760 -5.445 H2O
H 1.640 -1.372 -4.989 H2O
H 0.546 -0.220 -4.762 H2O
O -0.748 1.985 1.249 H2O
H -0.001 1.490 1.540 H2O
H -1.160 2.255 2.109 H2O
O 4.127 -0.234 -3.149 H2O
H 5.022 -0.436 -3.428 H2O
H 3.540 -0.918 -3.601 H2O
O -2.473 2.768 -1.395 H2O
H -1.533 2.719 -1.214 H2O
H -2.702 1.808 -1.479 H2O
O -0.124 -2.116 2.404 H2O
H 0.612 -2.593 2.010 H2O
H 0.265 -1.498 3.089 H2O
O 0.728 2.823 -2.190 H2O
H 0.646 3.694 -2.685 H2O
H 1.688 2.705 -1.947 H2O
O 4.256 -5.427 -2.644 H2O
H 5.222 -5.046 -2.479 H2O
H 4.174 -5.628 -3.593 H2O
O -3.178 -0.508 -4.227 H2O
H -2.762 -1.221 -4.818 H2O
H -3.603 0.073 -4.956 H2O
O -1.449 5.300 -4.805 H2O
H -1.397 4.470 -5.317 H2O
H -2.102 5.091 -4.067 H2O
O 3.354 2.192 -1.755 H2O
H 3.407 1.433 -2.405 H2O
H 3.971 2.958 -2.196 H2O
O 1.773 -4.018 1.769 H2O
H 1.121 -4.532 1.201 H2O
H 1.975 -4.529 2.618 H2O
O 1.526 1.384 2.712 H2O
H 2.317 1.070 2.251 H2O
H 1.353 0.657 3.364 H2O
O 2.711 -2.398 -4.253 H2O
H 2.202 -3.257 -4.120 H2O
H 3.305 -2.610 -5.099 H2O
O 6.933 0.093 -1.393 H2O
H 6.160 -0.137 -0.795 H2O
H 6.748 -0.394 -2.229 H2O
O -5.605 -2.549 3.151 H2O
H -4.756 -2.503 3.616 H2O
H -5.473 -3.187 2.378 H2O
O 0.821 -4.406 6.516 H2O
H 0.847 -3.675 7.225 H2O
H -0.014 -4.240 5.988 H2O
O 1.577 3.933 3.762 H2O
H 1.221 2.975 3.640 H2O
H 1.367 4.126 4.659 H2O
O -2.111 -3.741 -0.219 H2O
H -1.378 -4.425 -0.036 H2O
H -1.825 -2.775 0.003 H2O
O 0.926 -1.961 -2.063 H2O
H 0.149 -1.821 -1.402 H2O
H 1.725 -2.303 -1.536 H2O
O 4.531 -1.030 -0.547 H2O
H 4.290 -1.980 -0.581 H2O
H 4.292 -0.597 -1.390 H2O
O -0.740 -1.262 -0.029 H2O
H -1.272 -0.422 -0.099 H2O
H -0.403 -1.349 0.873 H2O
O 3.655 3.021 0.988 H2O
H 2.706 3.053 1.282 H2O
H 3.542 2.615 0.020 H2O
&END COORD
&TOPOLOGY
NHCOPT MOLECULE
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROGRAM Fist
PROJECT H2O
RUN_TYPE MD
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVT
STEPS 2
TIMESTEP 2.5
TEMPERATURE 300.0
RESTART POS
&NOSE
LENGTH 3
YOSHIDA 3
TIMECON 1000
MTS 2
&END NOSE
&END MD
&END MOTION

346
tests/Fist/regtest/H2O-32_SPME_res_3.inp
View file

@ -1,160 +1,188 @@
&CP2K
PROGRAM Fist
PROJECT H2O
IOLEVEL 1
FFTLIB FFTW
RUN_TYPE MD
&END
&MD
ensemble: nvt (nve,nvt,npt_i,npt_f)
steps: 2
timestep: 2.5 fs time step [fs]
temperature: 300.0 temperature [K]
restart: posvel start type (pos,posvel)
constraints: on
nose_parameter: &
length: 3 &
Yoshida: 3 &
timecon: 1000 fs &
mts: 2
print files 1
print screen 1
&END
&TOPOLOGY
FORCEFIELD ON
NHCOPT MOLECULE
&END
&EWALD
units angstrom
ewald_type spme
ewald_param .5 20 6
&END
&CONSTRAINTS
g3x3 add 1 1 2 3 1.8897268 1.8897268 3.0859239
&END
&FORCE_FIELD
charges
O -0.8476
H 0.4238
end
bonds
harmonic O H 0. 1.8
end
bends
harmonic H O H 0. 1.8
end
nonbonded
LENNARD-JONES O O 78.198 3.166 11.4
LENNARD-JONES O H 0.0 3.6705 11.4
LENNARD-JONES H H 0.0 3.30523 11.4
end
&END
&CELL
UNIT ANGSTROM
ABC 9.865 9.865 9.865
&END
&COORD
O -4.583 5.333 1.560 H2O
H -3.777 5.331 0.943 H2O
H -5.081 4.589 1.176 H2O
O -0.083 4.218 0.070 H2O
H -0.431 3.397 0.609 H2O
H 0.377 3.756 -0.688 H2O
O -1.488 2.692 4.125 H2O
H -2.465 2.433 3.916 H2O
H -1.268 2.145 4.952 H2O
O -2.461 -2.548 -6.136 H2O
H -1.892 -2.241 -6.921 H2O
H -1.970 -3.321 -5.773 H2O
O 4.032 0.161 2.183 H2O
H 4.272 -0.052 1.232 H2O
H 4.044 -0.760 2.641 H2O
O 2.950 -3.497 -1.006 H2O
H 2.599 -3.901 -0.129 H2O
H 3.193 -4.283 -1.533 H2O
O -2.890 -4.797 -2.735 H2O
H -2.810 -5.706 -2.297 H2O
H -2.437 -4.128 -2.039 H2O
O -0.553 0.922 -3.731 H2O
H -0.163 1.552 -3.085 H2O
H -1.376 0.544 -3.469 H2O
O 4.179 4.017 4.278 H2O
H 3.275 3.832 3.876 H2O
H 4.658 4.492 3.572 H2O
O 5.739 1.425 3.944 H2O
H 5.125 2.066 4.346 H2O
H 5.173 1.181 3.097 H2O
O 0.988 -0.760 -5.445 H2O
H 1.640 -1.372 -4.989 H2O
H 0.546 -0.220 -4.762 H2O
O -0.748 1.985 1.249 H2O
H -0.001 1.490 1.540 H2O
H -1.160 2.255 2.109 H2O
O 4.127 -0.234 -3.149 H2O
H 5.022 -0.436 -3.428 H2O
H 3.540 -0.918 -3.601 H2O
O -2.473 2.768 -1.395 H2O
H -1.533 2.719 -1.214 H2O
H -2.702 1.808 -1.479 H2O
O -0.124 -2.116 2.404 H2O
H 0.612 -2.593 2.010 H2O
H 0.265 -1.498 3.089 H2O
O 0.728 2.823 -2.190 H2O
H 0.646 3.694 -2.685 H2O
H 1.688 2.705 -1.947 H2O
O 4.256 -5.427 -2.644 H2O
H 5.222 -5.046 -2.479 H2O
H 4.174 -5.628 -3.593 H2O
O -3.178 -0.508 -4.227 H2O
H -2.762 -1.221 -4.818 H2O
H -3.603 0.073 -4.956 H2O
O -1.449 5.300 -4.805 H2O
H -1.397 4.470 -5.317 H2O
H -2.102 5.091 -4.067 H2O
O 3.354 2.192 -1.755 H2O
H 3.407 1.433 -2.405 H2O
H 3.971 2.958 -2.196 H2O
O 1.773 -4.018 1.769 H2O
H 1.121 -4.532 1.201 H2O
H 1.975 -4.529 2.618 H2O
O 1.526 1.384 2.712 H2O
H 2.317 1.070 2.251 H2O
H 1.353 0.657 3.364 H2O
O 2.711 -2.398 -4.253 H2O
H 2.202 -3.257 -4.120 H2O
H 3.305 -2.610 -5.099 H2O
O 6.933 0.093 -1.393 H2O
H 6.160 -0.137 -0.795 H2O
H 6.748 -0.394 -2.229 H2O
O -5.605 -2.549 3.151 H2O
H -4.756 -2.503 3.616 H2O
H -5.473 -3.187 2.378 H2O
O 0.821 -4.406 6.516 H2O
H 0.847 -3.675 7.225 H2O
H -0.014 -4.240 5.988 H2O
O 1.577 3.933 3.762 H2O
H 1.221 2.975 3.640 H2O
H 1.367 4.126 4.659 H2O
O -2.111 -3.741 -0.219 H2O
H -1.378 -4.425 -0.036 H2O
H -1.825 -2.775 0.003 H2O
O 0.926 -1.961 -2.063 H2O
H 0.149 -1.821 -1.402 H2O
H 1.725 -2.303 -1.536 H2O
O 4.531 -1.030 -0.547 H2O
H 4.290 -1.980 -0.581 H2O
H 4.292 -0.597 -1.390 H2O
O -0.740 -1.262 -0.029 H2O
H -1.272 -0.422 -0.099 H2O
H -0.403 -1.349 0.873 H2O
O 3.655 3.021 0.988 H2O
H 2.706 3.053 1.282 H2O
H 3.542 2.615 0.020 H2O
&END
&FORCE_EVAL
&MM
&FORCEFIELD
&BEND
ATOMS H O H
K 0.
THETA0 1.8
&END BEND
&BOND
ATOMS O H
K 0.
R0 1.8
&END BOND
&CHARGE
ATOM O
CHARGE -0.8476
&END CHARGE
&CHARGE
ATOM H
CHARGE 0.4238
&END CHARGE
&NONBONDED
&LENNARD-JONES
atom O O
EPSILON 78.198
SIGMA 3.166
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atom O H
EPSILON 0.0
SIGMA 3.6705
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atom H H
EPSILON 0.0
SIGMA 3.30523
RCUT 11.4
&END LENNARD-JONES
&END NONBONDED
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE spme
ALPHA .5
GMAX 20
O_SPLINE 6
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 9.865 9.865 9.865
UNIT ANGSTROM
&END CELL
&CONSTRAINT
&G3X3
DISTANCES 1.8897268 1.8897268 3.0859239
MOLECULE 1
ATOMS 1 2 3
&END G3X3
&END CONSTRAINT
&COORD
O -4.583 5.333 1.560 H2O
H -3.777 5.331 0.943 H2O
H -5.081 4.589 1.176 H2O
O -0.083 4.218 0.070 H2O
H -0.431 3.397 0.609 H2O
H 0.377 3.756 -0.688 H2O
O -1.488 2.692 4.125 H2O
H -2.465 2.433 3.916 H2O
H -1.268 2.145 4.952 H2O
O -2.461 -2.548 -6.136 H2O
H -1.892 -2.241 -6.921 H2O
H -1.970 -3.321 -5.773 H2O
O 4.032 0.161 2.183 H2O
H 4.272 -0.052 1.232 H2O
H 4.044 -0.760 2.641 H2O
O 2.950 -3.497 -1.006 H2O
H 2.599 -3.901 -0.129 H2O
H 3.193 -4.283 -1.533 H2O
O -2.890 -4.797 -2.735 H2O
H -2.810 -5.706 -2.297 H2O
H -2.437 -4.128 -2.039 H2O
O -0.553 0.922 -3.731 H2O
H -0.163 1.552 -3.085 H2O
H -1.376 0.544 -3.469 H2O
O 4.179 4.017 4.278 H2O
H 3.275 3.832 3.876 H2O
H 4.658 4.492 3.572 H2O
O 5.739 1.425 3.944 H2O
H 5.125 2.066 4.346 H2O
H 5.173 1.181 3.097 H2O
O 0.988 -0.760 -5.445 H2O
H 1.640 -1.372 -4.989 H2O
H 0.546 -0.220 -4.762 H2O
O -0.748 1.985 1.249 H2O
H -0.001 1.490 1.540 H2O
H -1.160 2.255 2.109 H2O
O 4.127 -0.234 -3.149 H2O
H 5.022 -0.436 -3.428 H2O
H 3.540 -0.918 -3.601 H2O
O -2.473 2.768 -1.395 H2O
H -1.533 2.719 -1.214 H2O
H -2.702 1.808 -1.479 H2O
O -0.124 -2.116 2.404 H2O
H 0.612 -2.593 2.010 H2O
H 0.265 -1.498 3.089 H2O
O 0.728 2.823 -2.190 H2O
H 0.646 3.694 -2.685 H2O
H 1.688 2.705 -1.947 H2O
O 4.256 -5.427 -2.644 H2O
H 5.222 -5.046 -2.479 H2O
H 4.174 -5.628 -3.593 H2O
O -3.178 -0.508 -4.227 H2O
H -2.762 -1.221 -4.818 H2O
H -3.603 0.073 -4.956 H2O
O -1.449 5.300 -4.805 H2O
H -1.397 4.470 -5.317 H2O
H -2.102 5.091 -4.067 H2O
O 3.354 2.192 -1.755 H2O
H 3.407 1.433 -2.405 H2O
H 3.971 2.958 -2.196 H2O
O 1.773 -4.018 1.769 H2O
H 1.121 -4.532 1.201 H2O
H 1.975 -4.529 2.618 H2O
O 1.526 1.384 2.712 H2O
H 2.317 1.070 2.251 H2O
H 1.353 0.657 3.364 H2O
O 2.711 -2.398 -4.253 H2O
H 2.202 -3.257 -4.120 H2O
H 3.305 -2.610 -5.099 H2O
O 6.933 0.093 -1.393 H2O
H 6.160 -0.137 -0.795 H2O
H 6.748 -0.394 -2.229 H2O
O -5.605 -2.549 3.151 H2O
H -4.756 -2.503 3.616 H2O
H -5.473 -3.187 2.378 H2O
O 0.821 -4.406 6.516 H2O
H 0.847 -3.675 7.225 H2O
H -0.014 -4.240 5.988 H2O
O 1.577 3.933 3.762 H2O
H 1.221 2.975 3.640 H2O
H 1.367 4.126 4.659 H2O
O -2.111 -3.741 -0.219 H2O
H -1.378 -4.425 -0.036 H2O
H -1.825 -2.775 0.003 H2O
O 0.926 -1.961 -2.063 H2O
H 0.149 -1.821 -1.402 H2O
H 1.725 -2.303 -1.536 H2O
O 4.531 -1.030 -0.547 H2O
H 4.290 -1.980 -0.581 H2O
H 4.292 -0.597 -1.390 H2O
O -0.740 -1.262 -0.029 H2O
H -1.272 -0.422 -0.099 H2O
H -0.403 -1.349 0.873 H2O
O 3.655 3.021 0.988 H2O
H 2.706 3.053 1.282 H2O
H 3.542 2.615 0.020 H2O
&END COORD
&TOPOLOGY
NHCOPT MOLECULE
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROGRAM Fist
PROJECT H2O
RUN_TYPE MD
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVT
STEPS 2
TIMESTEP 2.5
TEMPERATURE 300.0
RESTART POSVEL
&NOSE
LENGTH 3
YOSHIDA 3
TIMECON 1000
MTS 2
&END NOSE
&END MD
&END MOTION

346
tests/Fist/regtest/H2O-32_SPME_res_4.inp
View file

@ -1,160 +1,188 @@
&CP2K
PROGRAM Fist
PROJECT H2O
IOLEVEL 1
FFTLIB FFTW
RUN_TYPE MD
&END
&MD
ensemble: nvt (nve,nvt,npt_i,npt_f)
steps: 2
timestep: 2.5 fs time step [fs]
temperature: 300.0 temperature [K]
restart: all start type (pos,posvel)
constraints: on
nose_parameter: &
length: 3 &
Yoshida: 3 &
timecon: 1000 fs &
mts: 2
print files 1
print screen 1
&END
&TOPOLOGY
FORCEFIELD ON
NHCOPT MOLECULE
&END
&EWALD
units angstrom
ewald_type spme
ewald_param .5 20 6
&END
&CONSTRAINTS
g3x3 add 1 1 2 3 1.8897268 1.8897268 3.0859239
&END
&FORCE_FIELD
charges
O -0.8476
H 0.4238
end
bonds
harmonic O H 0. 1.8
end
bends
harmonic H O H 0. 1.8
end
nonbonded
LENNARD-JONES O O 78.198 3.166 11.4
LENNARD-JONES O H 0.0 3.6705 11.4
LENNARD-JONES H H 0.0 3.30523 11.4
end
&END
&CELL
UNIT ANGSTROM
ABC 9.865 9.865 9.865
&END
&COORD
O -4.583 5.333 1.560 H2O
H -3.777 5.331 0.943 H2O
H -5.081 4.589 1.176 H2O
O -0.083 4.218 0.070 H2O
H -0.431 3.397 0.609 H2O
H 0.377 3.756 -0.688 H2O
O -1.488 2.692 4.125 H2O
H -2.465 2.433 3.916 H2O
H -1.268 2.145 4.952 H2O
O -2.461 -2.548 -6.136 H2O
H -1.892 -2.241 -6.921 H2O
H -1.970 -3.321 -5.773 H2O
O 4.032 0.161 2.183 H2O
H 4.272 -0.052 1.232 H2O
H 4.044 -0.760 2.641 H2O
O 2.950 -3.497 -1.006 H2O
H 2.599 -3.901 -0.129 H2O
H 3.193 -4.283 -1.533 H2O
O -2.890 -4.797 -2.735 H2O
H -2.810 -5.706 -2.297 H2O
H -2.437 -4.128 -2.039 H2O
O -0.553 0.922 -3.731 H2O
H -0.163 1.552 -3.085 H2O
H -1.376 0.544 -3.469 H2O
O 4.179 4.017 4.278 H2O
H 3.275 3.832 3.876 H2O
H 4.658 4.492 3.572 H2O
O 5.739 1.425 3.944 H2O
H 5.125 2.066 4.346 H2O
H 5.173 1.181 3.097 H2O
O 0.988 -0.760 -5.445 H2O
H 1.640 -1.372 -4.989 H2O
H 0.546 -0.220 -4.762 H2O
O -0.748 1.985 1.249 H2O
H -0.001 1.490 1.540 H2O
H -1.160 2.255 2.109 H2O
O 4.127 -0.234 -3.149 H2O
H 5.022 -0.436 -3.428 H2O
H 3.540 -0.918 -3.601 H2O
O -2.473 2.768 -1.395 H2O
H -1.533 2.719 -1.214 H2O
H -2.702 1.808 -1.479 H2O
O -0.124 -2.116 2.404 H2O
H 0.612 -2.593 2.010 H2O
H 0.265 -1.498 3.089 H2O
O 0.728 2.823 -2.190 H2O
H 0.646 3.694 -2.685 H2O
H 1.688 2.705 -1.947 H2O
O 4.256 -5.427 -2.644 H2O
H 5.222 -5.046 -2.479 H2O
H 4.174 -5.628 -3.593 H2O
O -3.178 -0.508 -4.227 H2O
H -2.762 -1.221 -4.818 H2O
H -3.603 0.073 -4.956 H2O
O -1.449 5.300 -4.805 H2O
H -1.397 4.470 -5.317 H2O
H -2.102 5.091 -4.067 H2O
O 3.354 2.192 -1.755 H2O
H 3.407 1.433 -2.405 H2O
H 3.971 2.958 -2.196 H2O
O 1.773 -4.018 1.769 H2O
H 1.121 -4.532 1.201 H2O
H 1.975 -4.529 2.618 H2O
O 1.526 1.384 2.712 H2O
H 2.317 1.070 2.251 H2O
H 1.353 0.657 3.364 H2O
O 2.711 -2.398 -4.253 H2O
H 2.202 -3.257 -4.120 H2O
H 3.305 -2.610 -5.099 H2O
O 6.933 0.093 -1.393 H2O
H 6.160 -0.137 -0.795 H2O
H 6.748 -0.394 -2.229 H2O
O -5.605 -2.549 3.151 H2O
H -4.756 -2.503 3.616 H2O
H -5.473 -3.187 2.378 H2O
O 0.821 -4.406 6.516 H2O
H 0.847 -3.675 7.225 H2O
H -0.014 -4.240 5.988 H2O
O 1.577 3.933 3.762 H2O
H 1.221 2.975 3.640 H2O
H 1.367 4.126 4.659 H2O
O -2.111 -3.741 -0.219 H2O
H -1.378 -4.425 -0.036 H2O
H -1.825 -2.775 0.003 H2O
O 0.926 -1.961 -2.063 H2O
H 0.149 -1.821 -1.402 H2O
H 1.725 -2.303 -1.536 H2O
O 4.531 -1.030 -0.547 H2O
H 4.290 -1.980 -0.581 H2O
H 4.292 -0.597 -1.390 H2O
O -0.740 -1.262 -0.029 H2O
H -1.272 -0.422 -0.099 H2O
H -0.403 -1.349 0.873 H2O
O 3.655 3.021 0.988 H2O
H 2.706 3.053 1.282 H2O
H 3.542 2.615 0.020 H2O
&END
&FORCE_EVAL
&MM
&FORCEFIELD
&BEND
ATOMS H O H
K 0.
THETA0 1.8
&END BEND
&BOND
ATOMS O H
K 0.
R0 1.8
&END BOND
&CHARGE
ATOM O
CHARGE -0.8476
&END CHARGE
&CHARGE
ATOM H
CHARGE 0.4238
&END CHARGE
&NONBONDED
&LENNARD-JONES
atom O O
EPSILON 78.198
SIGMA 3.166
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atom O H
EPSILON 0.0
SIGMA 3.6705
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atom H H
EPSILON 0.0
SIGMA 3.30523
RCUT 11.4
&END LENNARD-JONES
&END NONBONDED
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE spme
ALPHA .5
GMAX 20
O_SPLINE 6
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 9.865 9.865 9.865
UNIT ANGSTROM
&END CELL
&CONSTRAINT
&G3X3
DISTANCES 1.8897268 1.8897268 3.0859239
MOLECULE 1
ATOMS 1 2 3
&END G3X3
&END CONSTRAINT
&COORD
O -4.583 5.333 1.560 H2O
H -3.777 5.331 0.943 H2O
H -5.081 4.589 1.176 H2O
O -0.083 4.218 0.070 H2O
H -0.431 3.397 0.609 H2O
H 0.377 3.756 -0.688 H2O
O -1.488 2.692 4.125 H2O
H -2.465 2.433 3.916 H2O
H -1.268 2.145 4.952 H2O
O -2.461 -2.548 -6.136 H2O
H -1.892 -2.241 -6.921 H2O
H -1.970 -3.321 -5.773 H2O
O 4.032 0.161 2.183 H2O
H 4.272 -0.052 1.232 H2O
H 4.044 -0.760 2.641 H2O
O 2.950 -3.497 -1.006 H2O
H 2.599 -3.901 -0.129 H2O
H 3.193 -4.283 -1.533 H2O
O -2.890 -4.797 -2.735 H2O
H -2.810 -5.706 -2.297 H2O
H -2.437 -4.128 -2.039 H2O
O -0.553 0.922 -3.731 H2O
H -0.163 1.552 -3.085 H2O
H -1.376 0.544 -3.469 H2O
O 4.179 4.017 4.278 H2O
H 3.275 3.832 3.876 H2O
H 4.658 4.492 3.572 H2O
O 5.739 1.425 3.944 H2O
H 5.125 2.066 4.346 H2O
H 5.173 1.181 3.097 H2O
O 0.988 -0.760 -5.445 H2O
H 1.640 -1.372 -4.989 H2O
H 0.546 -0.220 -4.762 H2O
O -0.748 1.985 1.249 H2O
H -0.001 1.490 1.540 H2O
H -1.160 2.255 2.109 H2O
O 4.127 -0.234 -3.149 H2O
H 5.022 -0.436 -3.428 H2O
H 3.540 -0.918 -3.601 H2O
O -2.473 2.768 -1.395 H2O
H -1.533 2.719 -1.214 H2O
H -2.702 1.808 -1.479 H2O
O -0.124 -2.116 2.404 H2O
H 0.612 -2.593 2.010 H2O
H 0.265 -1.498 3.089 H2O
O 0.728 2.823 -2.190 H2O
H 0.646 3.694 -2.685 H2O
H 1.688 2.705 -1.947 H2O
O 4.256 -5.427 -2.644 H2O
H 5.222 -5.046 -2.479 H2O
H 4.174 -5.628 -3.593 H2O
O -3.178 -0.508 -4.227 H2O
H -2.762 -1.221 -4.818 H2O
H -3.603 0.073 -4.956 H2O
O -1.449 5.300 -4.805 H2O
H -1.397 4.470 -5.317 H2O
H -2.102 5.091 -4.067 H2O
O 3.354 2.192 -1.755 H2O
H 3.407 1.433 -2.405 H2O
H 3.971 2.958 -2.196 H2O
O 1.773 -4.018 1.769 H2O
H 1.121 -4.532 1.201 H2O
H 1.975 -4.529 2.618 H2O
O 1.526 1.384 2.712 H2O
H 2.317 1.070 2.251 H2O
H 1.353 0.657 3.364 H2O
O 2.711 -2.398 -4.253 H2O
H 2.202 -3.257 -4.120 H2O
H 3.305 -2.610 -5.099 H2O
O 6.933 0.093 -1.393 H2O
H 6.160 -0.137 -0.795 H2O
H 6.748 -0.394 -2.229 H2O
O -5.605 -2.549 3.151 H2O
H -4.756 -2.503 3.616 H2O
H -5.473 -3.187 2.378 H2O
O 0.821 -4.406 6.516 H2O
H 0.847 -3.675 7.225 H2O
H -0.014 -4.240 5.988 H2O
O 1.577 3.933 3.762 H2O
H 1.221 2.975 3.640 H2O
H 1.367 4.126 4.659 H2O
O -2.111 -3.741 -0.219 H2O
H -1.378 -4.425 -0.036 H2O
H -1.825 -2.775 0.003 H2O
O 0.926 -1.961 -2.063 H2O
H 0.149 -1.821 -1.402 H2O
H 1.725 -2.303 -1.536 H2O
O 4.531 -1.030 -0.547 H2O
H 4.290 -1.980 -0.581 H2O
H 4.292 -0.597 -1.390 H2O
O -0.740 -1.262 -0.029 H2O
H -1.272 -0.422 -0.099 H2O
H -0.403 -1.349 0.873 H2O
O 3.655 3.021 0.988 H2O
H 2.706 3.053 1.282 H2O
H 3.542 2.615 0.020 H2O
&END COORD
&TOPOLOGY
NHCOPT MOLECULE
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROGRAM Fist
PROJECT H2O
RUN_TYPE MD
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVT
STEPS 2
TIMESTEP 2.5
TEMPERATURE 300.0
RESTART ALL
&NOSE
LENGTH 3
YOSHIDA 3
TIMECON 1000
MTS 2
&END NOSE
&END MD
&END MOTION

345
tests/Fist/regtest/H2O-32_ewald.inp
View file

@ -1,160 +1,187 @@
&CP2K
PROGRAM Fist
PROJECT H2O
IOLEVEL 1
FFTLIB FFTSG
RUN_TYPE MD
&END
&MD
ensemble: nvt (nve,nvt,npt_i,npt_f)
steps: 10
timestep: 2.5 fs time step [fs]
temperature: 300.0 temperature [K]
restart: init start type (pos,posvel)
constraints: on
nose_parameter: &
length: 3 &
Yoshida: 3 &
timecon: 1000 fs &
mts: 2
print files 50
print screen 1
&END
&TOPOLOGY
FORCEFIELD ON
NHCOPT MOLECULE
&END
&EWALD
units angstrom
ewald_type ewald
ewald_param .5 21 1e-30
&END
&CONSTRAINTS
g3x3 add 1 1 2 3 1.8897268 1.8897268 3.0859239
&END
&FORCE_FIELD
charges
O -0.8476
H 0.4238
end
bonds
harmonic O H 0. 1.8
end
bends
harmonic H O H 0. 1.8
end
nonbonded
LENNARD-JONES O O 78.198 3.166 11.4
LENNARD-JONES O H 0.0 3.6705 11.4
LENNARD-JONES H H 0.0 3.30523 11.4
end
&END
&CELL
UNIT ANGSTROM
ABC 9.865 9.865 9.865
&END
&COORD
O -4.583 5.333 1.560 H2O
H -3.777 5.331 0.943 H2O
H -5.081 4.589 1.176 H2O
O -0.083 4.218 0.070 H2O
H -0.431 3.397 0.609 H2O
H 0.377 3.756 -0.688 H2O
O -1.488 2.692 4.125 H2O
H -2.465 2.433 3.916 H2O
H -1.268 2.145 4.952 H2O
O -2.461 -2.548 -6.136 H2O
H -1.892 -2.241 -6.921 H2O
H -1.970 -3.321 -5.773 H2O
O 4.032 0.161 2.183 H2O
H 4.272 -0.052 1.232 H2O
H 4.044 -0.760 2.641 H2O
O 2.950 -3.497 -1.006 H2O
H 2.599 -3.901 -0.129 H2O
H 3.193 -4.283 -1.533 H2O
O -2.890 -4.797 -2.735 H2O
H -2.810 -5.706 -2.297 H2O
H -2.437 -4.128 -2.039 H2O
O -0.553 0.922 -3.731 H2O
H -0.163 1.552 -3.085 H2O
H -1.376 0.544 -3.469 H2O
O 4.179 4.017 4.278 H2O
H 3.275 3.832 3.876 H2O
H 4.658 4.492 3.572 H2O
O 5.739 1.425 3.944 H2O
H 5.125 2.066 4.346 H2O
H 5.173 1.181 3.097 H2O
O 0.988 -0.760 -5.445 H2O
H 1.640 -1.372 -4.989 H2O
H 0.546 -0.220 -4.762 H2O
O -0.748 1.985 1.249 H2O
H -0.001 1.490 1.540 H2O
H -1.160 2.255 2.109 H2O
O 4.127 -0.234 -3.149 H2O
H 5.022 -0.436 -3.428 H2O
H 3.540 -0.918 -3.601 H2O
O -2.473 2.768 -1.395 H2O
H -1.533 2.719 -1.214 H2O
H -2.702 1.808 -1.479 H2O
O -0.124 -2.116 2.404 H2O
H 0.612 -2.593 2.010 H2O
H 0.265 -1.498 3.089 H2O
O 0.728 2.823 -2.190 H2O
H 0.646 3.694 -2.685 H2O
H 1.688 2.705 -1.947 H2O
O 4.256 -5.427 -2.644 H2O
H 5.222 -5.046 -2.479 H2O
H 4.174 -5.628 -3.593 H2O
O -3.178 -0.508 -4.227 H2O
H -2.762 -1.221 -4.818 H2O
H -3.603 0.073 -4.956 H2O
O -1.449 5.300 -4.805 H2O
H -1.397 4.470 -5.317 H2O
H -2.102 5.091 -4.067 H2O
O 3.354 2.192 -1.755 H2O
H 3.407 1.433 -2.405 H2O
H 3.971 2.958 -2.196 H2O
O 1.773 -4.018 1.769 H2O
H 1.121 -4.532 1.201 H2O
H 1.975 -4.529 2.618 H2O
O 1.526 1.384 2.712 H2O
H 2.317 1.070 2.251 H2O
H 1.353 0.657 3.364 H2O
O 2.711 -2.398 -4.253 H2O
H 2.202 -3.257 -4.120 H2O
H 3.305 -2.610 -5.099 H2O
O 6.933 0.093 -1.393 H2O
H 6.160 -0.137 -0.795 H2O
H 6.748 -0.394 -2.229 H2O
O -5.605 -2.549 3.151 H2O
H -4.756 -2.503 3.616 H2O
H -5.473 -3.187 2.378 H2O
O 0.821 -4.406 6.516 H2O
H 0.847 -3.675 7.225 H2O
H -0.014 -4.240 5.988 H2O
O 1.577 3.933 3.762 H2O
H 1.221 2.975 3.640 H2O
H 1.367 4.126 4.659 H2O
O -2.111 -3.741 -0.219 H2O
H -1.378 -4.425 -0.036 H2O
H -1.825 -2.775 0.003 H2O
O 0.926 -1.961 -2.063 H2O
H 0.149 -1.821 -1.402 H2O
H 1.725 -2.303 -1.536 H2O
O 4.531 -1.030 -0.547 H2O
H 4.290 -1.980 -0.581 H2O
H 4.292 -0.597 -1.390 H2O
O -0.740 -1.262 -0.029 H2O
H -1.272 -0.422 -0.099 H2O
H -0.403 -1.349 0.873 H2O
O 3.655 3.021 0.988 H2O
H 2.706 3.053 1.282 H2O
H 3.542 2.615 0.020 H2O
&END
&FORCE_EVAL
&MM
&FORCEFIELD
&BEND
ATOMS H O H
K 0.
THETA0 1.8
&END BEND
&BOND
ATOMS O H
K 0.
R0 1.8
&END BOND
&CHARGE
ATOM O
CHARGE -0.8476
&END CHARGE
&CHARGE
ATOM H
CHARGE 0.4238
&END CHARGE
&NONBONDED
&LENNARD-JONES
atom O O
EPSILON 78.198
SIGMA 3.166
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atom O H
EPSILON 0.0
SIGMA 3.6705
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atom H H
EPSILON 0.0
SIGMA 3.30523
RCUT 11.4
&END LENNARD-JONES
&END NONBONDED
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE ewald
ALPHA .5
GMAX 21
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 9.865 9.865 9.865
UNIT ANGSTROM
&END CELL
&CONSTRAINT
&G3X3
DISTANCES 1.8897268 1.8897268 3.0859239
MOLECULE 1
ATOMS 1 2 3
&END G3X3
&END CONSTRAINT
&COORD
O -4.583 5.333 1.560 H2O
H -3.777 5.331 0.943 H2O
H -5.081 4.589 1.176 H2O
O -0.083 4.218 0.070 H2O
H -0.431 3.397 0.609 H2O
H 0.377 3.756 -0.688 H2O
O -1.488 2.692 4.125 H2O
H -2.465 2.433 3.916 H2O
H -1.268 2.145 4.952 H2O
O -2.461 -2.548 -6.136 H2O
H -1.892 -2.241 -6.921 H2O
H -1.970 -3.321 -5.773 H2O
O 4.032 0.161 2.183 H2O
H 4.272 -0.052 1.232 H2O
H 4.044 -0.760 2.641 H2O
O 2.950 -3.497 -1.006 H2O
H 2.599 -3.901 -0.129 H2O
H 3.193 -4.283 -1.533 H2O
O -2.890 -4.797 -2.735 H2O
H -2.810 -5.706 -2.297 H2O
H -2.437 -4.128 -2.039 H2O
O -0.553 0.922 -3.731 H2O
H -0.163 1.552 -3.085 H2O
H -1.376 0.544 -3.469 H2O
O 4.179 4.017 4.278 H2O
H 3.275 3.832 3.876 H2O
H 4.658 4.492 3.572 H2O
O 5.739 1.425 3.944 H2O
H 5.125 2.066 4.346 H2O
H 5.173 1.181 3.097 H2O
O 0.988 -0.760 -5.445 H2O
H 1.640 -1.372 -4.989 H2O
H 0.546 -0.220 -4.762 H2O
O -0.748 1.985 1.249 H2O
H -0.001 1.490 1.540 H2O
H -1.160 2.255 2.109 H2O
O 4.127 -0.234 -3.149 H2O
H 5.022 -0.436 -3.428 H2O
H 3.540 -0.918 -3.601 H2O
O -2.473 2.768 -1.395 H2O
H -1.533 2.719 -1.214 H2O
H -2.702 1.808 -1.479 H2O
O -0.124 -2.116 2.404 H2O
H 0.612 -2.593 2.010 H2O
H 0.265 -1.498 3.089 H2O
O 0.728 2.823 -2.190 H2O
H 0.646 3.694 -2.685 H2O
H 1.688 2.705 -1.947 H2O
O 4.256 -5.427 -2.644 H2O
H 5.222 -5.046 -2.479 H2O
H 4.174 -5.628 -3.593 H2O
O -3.178 -0.508 -4.227 H2O
H -2.762 -1.221 -4.818 H2O
H -3.603 0.073 -4.956 H2O
O -1.449 5.300 -4.805 H2O
H -1.397 4.470 -5.317 H2O
H -2.102 5.091 -4.067 H2O
O 3.354 2.192 -1.755 H2O
H 3.407 1.433 -2.405 H2O
H 3.971 2.958 -2.196 H2O
O 1.773 -4.018 1.769 H2O
H 1.121 -4.532 1.201 H2O
H 1.975 -4.529 2.618 H2O
O 1.526 1.384 2.712 H2O
H 2.317 1.070 2.251 H2O
H 1.353 0.657 3.364 H2O
O 2.711 -2.398 -4.253 H2O
H 2.202 -3.257 -4.120 H2O
H 3.305 -2.610 -5.099 H2O
O 6.933 0.093 -1.393 H2O
H 6.160 -0.137 -0.795 H2O
H 6.748 -0.394 -2.229 H2O
O -5.605 -2.549 3.151 H2O
H -4.756 -2.503 3.616 H2O
H -5.473 -3.187 2.378 H2O
O 0.821 -4.406 6.516 H2O
H 0.847 -3.675 7.225 H2O
H -0.014 -4.240 5.988 H2O
O 1.577 3.933 3.762 H2O
H 1.221 2.975 3.640 H2O
H 1.367 4.126 4.659 H2O
O -2.111 -3.741 -0.219 H2O
H -1.378 -4.425 -0.036 H2O
H -1.825 -2.775 0.003 H2O
O 0.926 -1.961 -2.063 H2O
H 0.149 -1.821 -1.402 H2O
H 1.725 -2.303 -1.536 H2O
O 4.531 -1.030 -0.547 H2O
H 4.290 -1.980 -0.581 H2O
H 4.292 -0.597 -1.390 H2O
O -0.740 -1.262 -0.029 H2O
H -1.272 -0.422 -0.099 H2O
H -0.403 -1.349 0.873 H2O
O 3.655 3.021 0.988 H2O
H 2.706 3.053 1.282 H2O
H 3.542 2.615 0.020 H2O
&END COORD
&TOPOLOGY
NHCOPT MOLECULE
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PROGRAM Fist
PROJECT H2O
RUN_TYPE MD
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVT
STEPS 10
TIMESTEP 2.5
TEMPERATURE 300.0
RESTART INIT
&NOSE
LENGTH 3
YOSHIDA 3
TIMECON 1000
MTS 2
&END NOSE
&END MD
&END MOTION

105
tests/Fist/regtest/NaCl-H2O.inp
View file

@ -1,48 +1,59 @@
&CP2K
PROGRAM FIST
PROJECT MYMOL
IOLEVEL 1
FFTLIB FFTW
RUN_TYPE MD
&END
&MD
ensemble: nve ensemble type (nve,nvt,npt_i,npt_f)
steps: 5 total number of steps
timestep: 0.5 fs time step [fs]
temperature: 298 temperature [K]
temp_t: 10
restart: init start type (init,pos,posvel)
constraints on
print files 1
print screen 1
&END
&TOPOLOGY
FORCEFIELD ON
COORD_FILE ../sample_pdb/NaCl-H2O.pdb
COORDINATE PDB
CONNECTIVITY PSF
CONN_FILE NaCl-H2O.psf
&END
&EWALD
units angstrom
ewald_type spme
ewald_param .44 60 6
&END
&FORCE_FIELD
PARMFILE CHM ../sample_pot/NaCl-H2O.pot
nonbonded
BMHFT Na+ Na+ 11.0
BMHFT Cl- Na+ 11.0
BMHFT Cl- Cl- 11.0
end
&END
&CELL
UNIT ANGSTROM
ABC 10.5375 10.5375 30.000
&END
&FORCE_EVAL
&MM
&FORCEFIELD
parmfile ../sample_pot/NaCl-H2O.pot
parmtype CHM
&NONBONDED
&BMHFT
atom Na+ Na+
RCUT 11.0
&END BMHFT
&BMHFT
atom Cl- Na+
RCUT 11.0
&END BMHFT
&BMHFT
atom Cl- Cl-
RCUT 11.0
&END BMHFT
&END NONBONDED
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE spme
ALPHA .44
GMAX 60
O_SPLINE 6
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 10.5375 10.5375 30.000
UNIT ANGSTROM
&END CELL
&TOPOLOGY
CONN_FILE NaCl-H2O.psf
CONNECTIVITY PSF
COORD_FILE ../sample_pdb/NaCl-H2O.pdb
COORDINATE PDB
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROGRAM FIST
PROJECT MYMOL
RUN_TYPE MD
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 5
TIMESTEP 0.5
TEMPERATURE 298
TEMP_TOL 10
RESTART INIT
&END MD
&END MOTION

119
tests/Fist/regtest/NaCl.inp
View file

@ -1,53 +1,68 @@
&CP2K
PROGRAM Fist
PROJECT NaCl
IOLEVEL 1
FFTLIB FFTW
RUN_TYPE MD
&END
&MD
ensemble: nvt (nve,nvt,npt_i,npt_f)
steps: 10
timestep: 2.5 fs time step [fs]
temperature: 300.0 temperature [K]
restart: init start type (pos,posvel)
constraints: on
nose_parameter: &
length: 3 &
Yoshida: 3 &
timecon: 1000 fs &
mts: 2
print files 10
print screen 1
&END
&TOPOLOGY
FORCEFIELD ON
COORDINATE PDB
COORD_FILE_NAME ../sample_pdb/NaCl.pdb
&END
&EWALD
units angstrom
ewald_type spme
ewald_param .5 40 6
&END
&FORCE_FIELD
charges
Na +1.000
Cl -1.000
end
nonbonded
BMHFT NA NA 10.0
BMHFT NA CL 10.0
BMHFT CL CL 10.0
end
&END
&CELL
UNIT ANGSTROM
ABC 22.480 22.480 22.480
&END
&FORCE_EVAL
&MM
&FORCEFIELD
&CHARGE
ATOM Na
CHARGE +1.000
&END CHARGE
&CHARGE
ATOM Cl
CHARGE -1.000
&END CHARGE
&NONBONDED
&BMHFT
atom NA NA
RCUT 10.0
&END BMHFT
&BMHFT
atom NA CL
RCUT 10.0
&END BMHFT
&BMHFT
atom CL CL
RCUT 10.0
&END BMHFT
&END NONBONDED
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE spme
ALPHA .5
GMAX 40
O_SPLINE 6
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 22.480 22.480 22.480
UNIT ANGSTROM
&END CELL
&TOPOLOGY
COORD_FILE_NAME ../sample_pdb/NaCl.pdb
COORDINATE PDB
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROGRAM Fist
PROJECT NaCl
RUN_TYPE MD
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVT
STEPS 10
TIMESTEP 2.5
TEMPERATURE 300.0
RESTART INIT
&NOSE
LENGTH 3
YOSHIDA 3
TIMECON 1000
MTS 2
&END NOSE
&END MD
&END MOTION

2645
tests/Fist/regtest/al2o3.inp
View file

File diff suppressed because it is too large Load diff

302
tests/Fist/regtest/argon.inp
View file

@ -1,151 +1,153 @@
&CP2K
PROGRAM FIST
PROJECT ar108
IOLEVEL 1
FFTLIB FFTSG
RUN_TYPE md
&END
&MD
ensemble: nve ensemble type (nve,nvt,npt_i,npt_f)
steps: 100 total number of steps
timestep: 5. fs time step [fs]
temperature: 85.0 temperature [K]
restart: init start type (init,pos,posvel)
constraints off
print files 100
print screen 1
&END
&TOPOLOGY
FORCEFIELD ON
&END
&EWALD
units angstrom
ewald_type none
&END
&FORCE_FIELD
nonbonded
LENNARD-JONES Ar Ar 119.8 3.405 8.4
end
&END
&CELL
UNIT ANGSTROM
ABC 17.1580 17.158 17.158
&END
&COORD
Ar -8.53869012951987116 -15.5816257770688615 2.85663672298278293
Ar 1.53007304829383051 9.28528179040142554 11.1777824543317941
Ar 11.9910225119590699 -7.48825329565798015 -9.96545306345559823
Ar -12.6782400030290496 -3.34105872014234606 4.07471097818485806
Ar -1.77046254278594462 -0.232459464264201887 13.2012946017273016
Ar 8.01761371186688443 -2.57249587730733298 -4.12720554747711432
Ar 8.57849517232300052 4.01396664624232002 5.57368821983998419
Ar -3.89200679277030925 -10.2930917801117356 -6.98640232289045482
Ar -3.35457160564444568 -16.1119619276890056 16.1358515626317427
Ar 9.78957155103081966 -16.2628264194939263 -5.69790857071688350
Ar 0.505143495414835719 -4.22978415759568183 12.4854171634357307
Ar 15.5632243939617503 -7.98048905093276240 2.20994708545912832
Ar -5.40741643995084953 -2.64764457113743079 -0.681485212640798199
Ar -0.983719068448489081E-01 -1.73674004862212694 -7.11915545117132265
Ar 7.52655781331927187 -5.52969969672439632 -12.8886150439489313
Ar -5.45655410995716128 0.564445754429787061 2.03902510096247536
Ar -11.8590998267164665 3.40407446386207724 3.72687933934436399
Ar 16.7175362589401821 -7.47132377347522780 -1.02274476672697889
Ar -20.4572129717055340 -5.73700807719791683 4.81845086375497811
Ar 14.8485522289272627 -1.41608633045414667 -16.0839111490847451
Ar 8.04379470511429595 -8.14033814842439263 -4.75543123809189261
Ar 12.2738439612049568 -1.70589834674486429 12.9622486199573572
Ar -0.421851806372696092 -11.1177490353157999 20.4545363332536283
Ar 2.28194341698637571 5.92083917539752136 -11.1732449877738436
Ar -13.9648466918215064 8.77923885764231926 8.07373370482465091
Ar -10.3147439499058429 6.38529561240966004 -15.3411964215061527
Ar -2.71899964647918457 -21.4890074469143855 10.8678096818980006
Ar -17.7923879123397271 -10.7840901151121251 -4.83954996524571968
Ar 5.23494138507746420 -6.79222906792632841 -6.07187690814296133
Ar 3.52448750638480446 -10.1225951872349782 2.96829048662758721
Ar -16.1586602901979361 -5.18274316385346445 8.57072694078649455
Ar -5.80982824422251287 4.32640193501643733 2.55599101868223322
Ar 6.29160109084684382 27.5741337288405717 15.0246410590392632
Ar -3.18741711710350684 23.2996469099840624 -16.8034854143018748
Ar -4.20225755039435622 9.36037725943080190 16.5891306154890081
Ar -7.64392908749747946 -9.52432384411045341 -29.8228731471089645
Ar 0.545352525792712428 13.9240554617015260 -0.383786780333776500
Ar -5.27432886808646906 -5.53813781787395865 -20.3014703747109415
Ar 22.9921850152838871 6.78619371666398941 -1.98289905290632484
Ar 19.7720034229251880 -10.2373337687313679 -3.33081818566269172
Ar 0.156776902886395425 6.59630118110908725 8.90749062505743083
Ar 5.57937381862174053 0.233106223140015806 1.02752287819280941
Ar -3.64343561800208793 3.96448881012491006 25.8752124557059595
Ar -0.248491698112870391 20.4489725648023182 -2.51220445353457666
Ar 2.93626708600658270 0.859812213376437984 9.96743307236779508
Ar 3.30384315693043895 -2.92421266591109408 -6.34927042371499883
Ar -6.15490235244551265 -6.84961480075890883 -6.46204144605644260
Ar -23.2388291761596619 -28.1213094673208666 7.13721047187827917
Ar 4.11526291325474780 2.71564143367947342 -0.852030043744060328
Ar 14.6194148692240713 2.80815182256426210 1.93601975975151541
Ar 18.9667954753247869 16.5700888519293095 13.3423444868082761
Ar -28.6124161416877705 2.84353637083477562 -9.23601973326721648
Ar -5.97004594556101331 -16.2230172568109978 -9.22928061840017477
Ar 10.0481077882725955 16.3854819569745231 5.12578711346205651
Ar -7.22508507825336643 6.34615422233080650 -0.680757463730119028
Ar -12.0138912984383506 -10.4653110276797570 -6.43434787584580103
Ar -8.53169926903037457 12.8976589212818862 -0.890361252446473683
Ar -25.3700692950848676 3.33119906434656077 -7.93917685683272722
Ar 2.90163480643285920 -12.9668181360039672 -7.94907759259854707
Ar -13.5963940986222074 11.9896580951935974 -3.55068754869933789
Ar 13.1416029517342476 4.97143783446568488 -3.50841252726170705
Ar -13.3295460955805254 16.0410015777677764 7.05282797577515375
Ar -4.15068335494176122 -19.5111913798076593 21.0255971827539376
Ar -8.42944270819351793 16.3065160593537009 -18.2887817284733885
Ar 0.788636333898691255 9.59016836817029095 22.1772606194495872
Ar -2.92606778628861974 -7.97408054890791007 -21.3519900334304964
Ar -6.39959865978756426 -4.56280461803643256 2.75533571094951402
Ar -4.04423878093174860 -14.9275965394452506 -5.58561473738824965
Ar -27.8524912514281482 0.802052180719123098 -3.02663789713126441
Ar -2.83966529645897792 7.11627121253196915 6.18547332762273783
Ar -8.68327887612401739 -6.67088300493855879 -9.15815450219801264
Ar -11.9620847111198501 -2.20956249614563038 -1.83979975374852245
Ar 22.6848553724304907 12.2047209420099971 1.01238797839832362
Ar 6.29501012040417507 -0.769712471349173866 -6.91454332254278281
Ar 3.49995546789933476 -8.00704920137973453 -0.426526631939732892
Ar 0.385154812289867643 17.8769740351009112 -17.4065226240143041
Ar 21.2288869131365736 10.2327102035561044 -13.0872200859088803
Ar 1.22082587001210396 5.83597435065779457 16.8450099266840283
Ar -7.08754036219628425 6.03412971863339109 -22.3251445579668015
Ar -0.244265849036998037E-01 17.4693605251376454 7.37116730966604194
Ar 15.0981822679441553 9.88940516251130397 -8.49382740142986670
Ar -6.57877688336587152 -15.0484532074656290 14.7230359830473887
Ar -2.22666666633409394 -4.18421900331013674 -2.47007887105670587
Ar 5.20621069851729867 -22.6565181989138011 7.39475674805799521
Ar -8.85828800414884299 -2.47510661993999781 2.35441398531938617
Ar 6.75202354538700167 0.430391383628436597 5.43492495261394382
Ar 11.9263127546080856 8.13267254152258445 2.40081132956567966
Ar -14.5507562394484040 -0.471540677239574602 -13.7058431104765983
Ar 14.1157692422228553 -2.98968593175088149 24.6842798176059546
Ar -3.35107336204723527 -0.681362546744063047 -7.37039916831594510
Ar 7.79269876443546838 3.30687615091469800 -0.732378021069576002E-01
Ar -1.13289059102623746 -17.1672835835708497 -12.9126466371968966
Ar -9.21054349522787241 -10.4846510042527843 -8.38485797788161591
Ar -6.47848777956778044 -3.90736653076878993 -10.6499668409808841
Ar 0.987874979233200667 13.7363585340729077 5.07209659800543733
Ar 8.86097814789463278 9.96103887786039799 1.09373795795780060
Ar -6.58068766844202013 -20.4019345282015756 -7.28935608176262662
Ar -0.448977062720621045 19.5862520159664086 11.0351198968750293
Ar 7.36056937465398153 -2.69594281683156067 7.26081874603436361
Ar 13.8791344546872004 12.1903465249438128 1.24889885444881155
Ar -3.65782753722175302 19.7829061761924159 -11.8161510229542408
Ar 1.49729450944005649 -5.39289977250827679 1.92445849672255198
Ar 18.5861605633917577 3.00868366398259690 2.06440131010935168
Ar 6.20730767975507014 -9.47418398815358032 5.54930507752316249
Ar 3.65054837888884753 3.43181054126032858 -4.31160813615129435
Ar 2.67862616463048520 2.29300605146530545 5.98502962150055051
Ar 24.5113122275150914 4.00733170976478448 13.1412501215423774
Ar -0.600233262008137092 3.62825631372324597 6.38411284716526772
&END
&FORCE_EVAL
&MM
&FORCEFIELD
&NONBONDED
&LENNARD-JONES
atom Ar Ar
EPSILON 119.8
SIGMA 3.405
RCUT 8.4
&END LENNARD-JONES
&END NONBONDED
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE none
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 17.1580 17.158 17.158
UNIT ANGSTROM
&END CELL
&COORD
Ar -8.53869012951987116 -15.5816257770688615 2.85663672298278293
Ar 1.53007304829383051 9.28528179040142554 11.1777824543317941
Ar 11.9910225119590699 -7.48825329565798015 -9.96545306345559823
Ar -12.6782400030290496 -3.34105872014234606 4.07471097818485806
Ar -1.77046254278594462 -0.232459464264201887 13.2012946017273016
Ar 8.01761371186688443 -2.57249587730733298 -4.12720554747711432
Ar 8.57849517232300052 4.01396664624232002 5.57368821983998419
Ar -3.89200679277030925 -10.2930917801117356 -6.98640232289045482
Ar -3.35457160564444568 -16.1119619276890056 16.1358515626317427
Ar 9.78957155103081966 -16.2628264194939263 -5.69790857071688350
Ar 0.505143495414835719 -4.22978415759568183 12.4854171634357307
Ar 15.5632243939617503 -7.98048905093276240 2.20994708545912832
Ar -5.40741643995084953 -2.64764457113743079 -0.681485212640798199
Ar -0.983719068448489081E-01 -1.73674004862212694 -7.11915545117132265
Ar 7.52655781331927187 -5.52969969672439632 -12.8886150439489313
Ar -5.45655410995716128 0.564445754429787061 2.03902510096247536
Ar -11.8590998267164665 3.40407446386207724 3.72687933934436399
Ar 16.7175362589401821 -7.47132377347522780 -1.02274476672697889
Ar -20.4572129717055340 -5.73700807719791683 4.81845086375497811
Ar 14.8485522289272627 -1.41608633045414667 -16.0839111490847451
Ar 8.04379470511429595 -8.14033814842439263 -4.75543123809189261
Ar 12.2738439612049568 -1.70589834674486429 12.9622486199573572
Ar -0.421851806372696092 -11.1177490353157999 20.4545363332536283
Ar 2.28194341698637571 5.92083917539752136 -11.1732449877738436
Ar -13.9648466918215064 8.77923885764231926 8.07373370482465091
Ar -10.3147439499058429 6.38529561240966004 -15.3411964215061527
Ar -2.71899964647918457 -21.4890074469143855 10.8678096818980006
Ar -17.7923879123397271 -10.7840901151121251 -4.83954996524571968
Ar 5.23494138507746420 -6.79222906792632841 -6.07187690814296133
Ar 3.52448750638480446 -10.1225951872349782 2.96829048662758721
Ar -16.1586602901979361 -5.18274316385346445 8.57072694078649455
Ar -5.80982824422251287 4.32640193501643733 2.55599101868223322
Ar 6.29160109084684382 27.5741337288405717 15.0246410590392632
Ar -3.18741711710350684 23.2996469099840624 -16.8034854143018748
Ar -4.20225755039435622 9.36037725943080190 16.5891306154890081
Ar -7.64392908749747946 -9.52432384411045341 -29.8228731471089645
Ar 0.545352525792712428 13.9240554617015260 -0.383786780333776500
Ar -5.27432886808646906 -5.53813781787395865 -20.3014703747109415
Ar 22.9921850152838871 6.78619371666398941 -1.98289905290632484
Ar 19.7720034229251880 -10.2373337687313679 -3.33081818566269172
Ar 0.156776902886395425 6.59630118110908725 8.90749062505743083
Ar 5.57937381862174053 0.233106223140015806 1.02752287819280941
Ar -3.64343561800208793 3.96448881012491006 25.8752124557059595
Ar -0.248491698112870391 20.4489725648023182 -2.51220445353457666
Ar 2.93626708600658270 0.859812213376437984 9.96743307236779508
Ar 3.30384315693043895 -2.92421266591109408 -6.34927042371499883
Ar -6.15490235244551265 -6.84961480075890883 -6.46204144605644260
Ar -23.2388291761596619 -28.1213094673208666 7.13721047187827917
Ar 4.11526291325474780 2.71564143367947342 -0.852030043744060328
Ar 14.6194148692240713 2.80815182256426210 1.93601975975151541
Ar 18.9667954753247869 16.5700888519293095 13.3423444868082761
Ar -28.6124161416877705 2.84353637083477562 -9.23601973326721648
Ar -5.97004594556101331 -16.2230172568109978 -9.22928061840017477
Ar 10.0481077882725955 16.3854819569745231 5.12578711346205651
Ar -7.22508507825336643 6.34615422233080650 -0.680757463730119028
Ar -12.0138912984383506 -10.4653110276797570 -6.43434787584580103
Ar -8.53169926903037457 12.8976589212818862 -0.890361252446473683
Ar -25.3700692950848676 3.33119906434656077 -7.93917685683272722
Ar 2.90163480643285920 -12.9668181360039672 -7.94907759259854707
Ar -13.5963940986222074 11.9896580951935974 -3.55068754869933789
Ar 13.1416029517342476 4.97143783446568488 -3.50841252726170705
Ar -13.3295460955805254 16.0410015777677764 7.05282797577515375
Ar -4.15068335494176122 -19.5111913798076593 21.0255971827539376
Ar -8.42944270819351793 16.3065160593537009 -18.2887817284733885
Ar 0.788636333898691255 9.59016836817029095 22.1772606194495872
Ar -2.92606778628861974 -7.97408054890791007 -21.3519900334304964
Ar -6.39959865978756426 -4.56280461803643256 2.75533571094951402
Ar -4.04423878093174860 -14.9275965394452506 -5.58561473738824965
Ar -27.8524912514281482 0.802052180719123098 -3.02663789713126441
Ar -2.83966529645897792 7.11627121253196915 6.18547332762273783
Ar -8.68327887612401739 -6.67088300493855879 -9.15815450219801264
Ar -11.9620847111198501 -2.20956249614563038 -1.83979975374852245
Ar 22.6848553724304907 12.2047209420099971 1.01238797839832362
Ar 6.29501012040417507 -0.769712471349173866 -6.91454332254278281
Ar 3.49995546789933476 -8.00704920137973453 -0.426526631939732892
Ar 0.385154812289867643 17.8769740351009112 -17.4065226240143041
Ar 21.2288869131365736 10.2327102035561044 -13.0872200859088803
Ar 1.22082587001210396 5.83597435065779457 16.8450099266840283
Ar -7.08754036219628425 6.03412971863339109 -22.3251445579668015
Ar -0.244265849036998037E-01 17.4693605251376454 7.37116730966604194
Ar 15.0981822679441553 9.88940516251130397 -8.49382740142986670
Ar -6.57877688336587152 -15.0484532074656290 14.7230359830473887
Ar -2.22666666633409394 -4.18421900331013674 -2.47007887105670587
Ar 5.20621069851729867 -22.6565181989138011 7.39475674805799521
Ar -8.85828800414884299 -2.47510661993999781 2.35441398531938617
Ar 6.75202354538700167 0.430391383628436597 5.43492495261394382
Ar 11.9263127546080856 8.13267254152258445 2.40081132956567966
Ar -14.5507562394484040 -0.471540677239574602 -13.7058431104765983
Ar 14.1157692422228553 -2.98968593175088149 24.6842798176059546
Ar -3.35107336204723527 -0.681362546744063047 -7.37039916831594510
Ar 7.79269876443546838 3.30687615091469800 -0.732378021069576002E-01
Ar -1.13289059102623746 -17.1672835835708497 -12.9126466371968966
Ar -9.21054349522787241 -10.4846510042527843 -8.38485797788161591
Ar -6.47848777956778044 -3.90736653076878993 -10.6499668409808841
Ar 0.987874979233200667 13.7363585340729077 5.07209659800543733
Ar 8.86097814789463278 9.96103887786039799 1.09373795795780060
Ar -6.58068766844202013 -20.4019345282015756 -7.28935608176262662
Ar -0.448977062720621045 19.5862520159664086 11.0351198968750293
Ar 7.36056937465398153 -2.69594281683156067 7.26081874603436361
Ar 13.8791344546872004 12.1903465249438128 1.24889885444881155
Ar -3.65782753722175302 19.7829061761924159 -11.8161510229542408
Ar 1.49729450944005649 -5.39289977250827679 1.92445849672255198
Ar 18.5861605633917577 3.00868366398259690 2.06440131010935168
Ar 6.20730767975507014 -9.47418398815358032 5.54930507752316249
Ar 3.65054837888884753 3.43181054126032858 -4.31160813615129435
Ar 2.67862616463048520 2.29300605146530545 5.98502962150055051
Ar 24.5113122275150914 4.00733170976478448 13.1412501215423774
Ar -0.600233262008137092 3.62825631372324597 6.38411284716526772
&END COORD
&TOPOLOGY
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PROGRAM FIST
PROJECT ar108
RUN_TYPE md
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 100
TIMESTEP 5.
TEMPERATURE 85.0
RESTART INIT
&END MD
&END MOTION

242
tests/Fist/regtest/argon_nph_plastic.inp
View file

@ -1,123 +1,121 @@
&CP2K
PROGRAM FIST
PROJECT shock_plastic
IOLEVEL 1
FFTLIB FFTSG
RUN_TYPE md
&END
&MD
ensemble: nph_uniaxial ensemble type (nve,nvt,npt_i,npt_f)
steps: 10 total number of steps
timestep: 1 fs time step [fs]
temperature: 20.0 temperature [K]
restart: init start type (init,pos,posvel)
constraints: off
Uniaxial_shock: &
cmass: 6876495.93450422771 &
v_shock: 2800. &
pressure: -1030.
print files 2000
print screen 1
&END
timecon: 550 fs &
&TOPOLOGY
CONNECTIVITY OFF
&END
&EWALD
units angstrom
ewald_type none
&END
&FORCE_FIELD
nonbonded
LENNARD-JONES Ar Ar 119.8 3.405 11.66
end
&END
&PRINT
no_atomic_coordinates
&END
&CELL
UNIT ANGSTROM
ABC 13.9057 12.9595 13.9676
&END
&COORD
Ar 0.0 0.0 0.0
Ar 6.56554 0.0 0.0
Ar 0.0 3.79061 0.0
Ar 6.56554 3.79061 0.0
Ar 0.0 7.58124 0.0
Ar 6.56554 7.58124 0.0
Ar 0.0 11.3719 0.0
Ar 6.56554 11.3719 0.0
Ar 0.0 0.0 9.28508
Ar 6.56554 0.0 9.28508
Ar 0.0 3.79061 9.28508
Ar 6.56554 3.79061 9.28508
Ar 0.0 7.58124 9.28508
Ar 6.56554 7.58124 9.28508
Ar 0.0 11.3719 9.28508
Ar 6.56554 11.3719 9.28508
Ar 3.28277 1.89531 0.0
Ar 9.84831 1.89531 0.0
Ar 3.28277 5.68592 0.0
Ar 9.84831 5.68592 0.0
Ar 3.28277 9.47654 0.0
Ar 9.84831 9.47654 0.0
Ar 3.28277 1.89531 9.28508
Ar 9.84831 1.89531 9.28508
Ar 3.28277 5.68592 9.28508
Ar 9.84831 5.68592 9.28508
Ar 3.28277 9.47654 9.28508
Ar 9.84831 9.47654 9.28508
Ar 2.18851 0.0 3.09502
Ar 8.75404 0.0 3.09502
Ar 2.18851 3.79061 3.09502
Ar 8.75404 3.79061 3.09502
Ar 2.18851 7.58124 3.09502
Ar 8.75404 7.58124 3.09502
Ar 2.18851 11.3719 3.09502
Ar 8.75404 11.3719 3.09502
Ar 2.18851 0.0 12.3801
Ar 8.75404 0.0 12.3801
Ar 2.18851 3.79061 12.3801
Ar 8.75404 3.79061 12.3801
Ar 2.18851 7.58124 12.3801
Ar 8.75404 7.58124 12.3801
Ar 2.18851 11.3719 12.3801
Ar 8.75404 11.3719 12.3801
Ar 5.47128 1.89531 3.09502
Ar 12.0368 1.89531 3.09502
Ar 5.47128 5.68592 3.09502
Ar 12.0368 5.68592 3.09502
Ar 5.47128 9.47654 3.09502
Ar 12.0368 9.47654 3.09502
Ar 5.47128 1.89531 12.3801
Ar 12.0368 1.89531 12.3801
Ar 5.47128 5.68592 12.3801
Ar 12.0368 5.68592 12.3801
Ar 5.47128 9.47654 12.3801
Ar 12.0368 9.47654 12.3801
Ar 1.09426 1.89531 6.19005
Ar 7.65982 1.89531 6.19005
Ar 1.09426 5.68592 6.19005
Ar 7.65982 5.68592 6.19005
Ar 1.09426 9.47654 6.19005
Ar 7.65982 9.47654 6.19005
Ar 4.37703 0.0 6.19005
Ar 10.9426 0.0 6.19005
Ar 4.37703 3.79061 6.19005
Ar 10.9426 3.79061 6.19005
Ar 4.37703 7.58124 6.19005
Ar 10.9426 7.58124 6.19005
Ar 4.37703 11.3719 6.19005
Ar 10.9426 11.3719 6.19005
&END
&FORCE_EVAL
&MM
&FORCEFIELD
&NONBONDED
&LENNARD-JONES
atom Ar Ar
EPSILON 119.8
SIGMA 3.405
RCUT 11.66
&END LENNARD-JONES
&END NONBONDED
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE none
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 13.9057 12.9595 13.9676
UNIT ANGSTROM
&END CELL
&COORD
Ar 0.0 0.0 0.0
Ar 6.56554 0.0 0.0
Ar 0.0 3.79061 0.0
Ar 6.56554 3.79061 0.0
Ar 0.0 7.58124 0.0
Ar 6.56554 7.58124 0.0
Ar 0.0 11.3719 0.0
Ar 6.56554 11.3719 0.0
Ar 0.0 0.0 9.28508
Ar 6.56554 0.0 9.28508
Ar 0.0 3.79061 9.28508
Ar 6.56554 3.79061 9.28508
Ar 0.0 7.58124 9.28508
Ar 6.56554 7.58124 9.28508
Ar 0.0 11.3719 9.28508
Ar 6.56554 11.3719 9.28508
Ar 3.28277 1.89531 0.0
Ar 9.84831 1.89531 0.0
Ar 3.28277 5.68592 0.0
Ar 9.84831 5.68592 0.0
Ar 3.28277 9.47654 0.0
Ar 9.84831 9.47654 0.0
Ar 3.28277 1.89531 9.28508
Ar 9.84831 1.89531 9.28508
Ar 3.28277 5.68592 9.28508
Ar 9.84831 5.68592 9.28508
Ar 3.28277 9.47654 9.28508
Ar 9.84831 9.47654 9.28508
Ar 2.18851 0.0 3.09502
Ar 8.75404 0.0 3.09502
Ar 2.18851 3.79061 3.09502
Ar 8.75404 3.79061 3.09502
Ar 2.18851 7.58124 3.09502
Ar 8.75404 7.58124 3.09502
Ar 2.18851 11.3719 3.09502
Ar 8.75404 11.3719 3.09502
Ar 2.18851 0.0 12.3801
Ar 8.75404 0.0 12.3801
Ar 2.18851 3.79061 12.3801
Ar 8.75404 3.79061 12.3801
Ar 2.18851 7.58124 12.3801
Ar 8.75404 7.58124 12.3801
Ar 2.18851 11.3719 12.3801
Ar 8.75404 11.3719 12.3801
Ar 5.47128 1.89531 3.09502
Ar 12.0368 1.89531 3.09502
Ar 5.47128 5.68592 3.09502
Ar 12.0368 5.68592 3.09502
Ar 5.47128 9.47654 3.09502
Ar 12.0368 9.47654 3.09502
Ar 5.47128 1.89531 12.3801
Ar 12.0368 1.89531 12.3801
Ar 5.47128 5.68592 12.3801
Ar 12.0368 5.68592 12.3801
Ar 5.47128 9.47654 12.3801
Ar 12.0368 9.47654 12.3801
Ar 1.09426 1.89531 6.19005
Ar 7.65982 1.89531 6.19005
Ar 1.09426 5.68592 6.19005
Ar 7.65982 5.68592 6.19005
Ar 1.09426 9.47654 6.19005
Ar 7.65982 9.47654 6.19005
Ar 4.37703 0.0 6.19005
Ar 10.9426 0.0 6.19005
Ar 4.37703 3.79061 6.19005
Ar 10.9426 3.79061 6.19005
Ar 4.37703 7.58124 6.19005
Ar 10.9426 7.58124 6.19005
Ar 4.37703 11.3719 6.19005
Ar 10.9426 11.3719 6.19005
&END COORD
&TOPOLOGY
CONNECTIVITY OFF
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PROGRAM FIST
PROJECT shock_plastic
RUN_TYPE md
&END GLOBAL
&MOTION
&MD
ENSEMBLE NPH_UNIAXIAL
STEPS 10
TIMESTEP 1
TEMPERATURE 20.0
RESTART INIT
&UNIAXIAL
CMASS 6876495.93450422771
V_SHOCK 2800.
PRESSURE -1030.
&END UNIAXIAL
&END MD
&END MOTION

324
tests/Fist/regtest/argon_npt.inp
View file

@ -1,162 +1,164 @@
&CP2K
PROGRAM FIST
PROJECT ar108
IOLEVEL 1
FFTLIB FFTSG
RUN_TYPE md
&END
&MD
ensemble: npt_i ensemble type (nve,nvt,npt_i,npt_f)
steps: 100 total number of steps
timestep: 5. fs time step [fs]
temperature: 85.0 temperature [K]
restart: init start type (init,pos,posvel)
constraints off
nose_parameter: &
length: 1 &
Yoshida: 3 &
timecon: 1000 fs &
mts: 2
barostat_parameter: &
pressure: 0. &
timecon: 1000 fs
print files 100
print screen 100
&END
&PRINT low
&END
&TOPOLOGY
FORCEFIELD ON
&END
&EWALD
units angstrom
ewald_type none
&END
&FORCE_FIELD
nonbonded
LENNARD-JONES Ar Ar 119.8 3.405 8.4
end
&END
&CELL
UNIT ANGSTROM
ABC 17.1580 17.158 17.158
&END
&COORD
Ar -8.53869012951987116 -15.5816257770688615 2.85663672298278293
Ar 1.53007304829383051 9.28528179040142554 11.1777824543317941
Ar 11.9910225119590699 -7.48825329565798015 -9.96545306345559823
Ar -12.6782400030290496 -3.34105872014234606 4.07471097818485806
Ar -1.77046254278594462 -0.232459464264201887 13.2012946017273016
Ar 8.01761371186688443 -2.57249587730733298 -4.12720554747711432
Ar 8.57849517232300052 4.01396664624232002 5.57368821983998419
Ar -3.89200679277030925 -10.2930917801117356 -6.98640232289045482
Ar -3.35457160564444568 -16.1119619276890056 16.1358515626317427
Ar 9.78957155103081966 -16.2628264194939263 -5.69790857071688350
Ar 0.505143495414835719 -4.22978415759568183 12.4854171634357307
Ar 15.5632243939617503 -7.98048905093276240 2.20994708545912832
Ar -5.40741643995084953 -2.64764457113743079 -0.681485212640798199
Ar -0.983719068448489081E-01 -1.73674004862212694 -7.11915545117132265
Ar 7.52655781331927187 -5.52969969672439632 -12.8886150439489313
Ar -5.45655410995716128 0.564445754429787061 2.03902510096247536
Ar -11.8590998267164665 3.40407446386207724 3.72687933934436399
Ar 16.7175362589401821 -7.47132377347522780 -1.02274476672697889
Ar -20.4572129717055340 -5.73700807719791683 4.81845086375497811
Ar 14.8485522289272627 -1.41608633045414667 -16.0839111490847451
Ar 8.04379470511429595 -8.14033814842439263 -4.75543123809189261
Ar 12.2738439612049568 -1.70589834674486429 12.9622486199573572
Ar -0.421851806372696092 -11.1177490353157999 20.4545363332536283
Ar 2.28194341698637571 5.92083917539752136 -11.1732449877738436
Ar -13.9648466918215064 8.77923885764231926 8.07373370482465091
Ar -10.3147439499058429 6.38529561240966004 -15.3411964215061527
Ar -2.71899964647918457 -21.4890074469143855 10.8678096818980006
Ar -17.7923879123397271 -10.7840901151121251 -4.83954996524571968
Ar 5.23494138507746420 -6.79222906792632841 -6.07187690814296133
Ar 3.52448750638480446 -10.1225951872349782 2.96829048662758721
Ar -16.1586602901979361 -5.18274316385346445 8.57072694078649455
Ar -5.80982824422251287 4.32640193501643733 2.55599101868223322
Ar 6.29160109084684382 27.5741337288405717 15.0246410590392632
Ar -3.18741711710350684 23.2996469099840624 -16.8034854143018748
Ar -4.20225755039435622 9.36037725943080190 16.5891306154890081
Ar -7.64392908749747946 -9.52432384411045341 -29.8228731471089645
Ar 0.545352525792712428 13.9240554617015260 -0.383786780333776500
Ar -5.27432886808646906 -5.53813781787395865 -20.3014703747109415
Ar 22.9921850152838871 6.78619371666398941 -1.98289905290632484
Ar 19.7720034229251880 -10.2373337687313679 -3.33081818566269172
Ar 0.156776902886395425 6.59630118110908725 8.90749062505743083
Ar 5.57937381862174053 0.233106223140015806 1.02752287819280941
Ar -3.64343561800208793 3.96448881012491006 25.8752124557059595
Ar -0.248491698112870391 20.4489725648023182 -2.51220445353457666
Ar 2.93626708600658270 0.859812213376437984 9.96743307236779508
Ar 3.30384315693043895 -2.92421266591109408 -6.34927042371499883
Ar -6.15490235244551265 -6.84961480075890883 -6.46204144605644260
Ar -23.2388291761596619 -28.1213094673208666 7.13721047187827917
Ar 4.11526291325474780 2.71564143367947342 -0.852030043744060328
Ar 14.6194148692240713 2.80815182256426210 1.93601975975151541
Ar 18.9667954753247869 16.5700888519293095 13.3423444868082761
Ar -28.6124161416877705 2.84353637083477562 -9.23601973326721648
Ar -5.97004594556101331 -16.2230172568109978 -9.22928061840017477
Ar 10.0481077882725955 16.3854819569745231 5.12578711346205651
Ar -7.22508507825336643 6.34615422233080650 -0.680757463730119028
Ar -12.0138912984383506 -10.4653110276797570 -6.43434787584580103
Ar -8.53169926903037457 12.8976589212818862 -0.890361252446473683
Ar -25.3700692950848676 3.33119906434656077 -7.93917685683272722
Ar 2.90163480643285920 -12.9668181360039672 -7.94907759259854707
Ar -13.5963940986222074 11.9896580951935974 -3.55068754869933789
Ar 13.1416029517342476 4.97143783446568488 -3.50841252726170705
Ar -13.3295460955805254 16.0410015777677764 7.05282797577515375
Ar -4.15068335494176122 -19.5111913798076593 21.0255971827539376
Ar -8.42944270819351793 16.3065160593537009 -18.2887817284733885
Ar 0.788636333898691255 9.59016836817029095 22.1772606194495872
Ar -2.92606778628861974 -7.97408054890791007 -21.3519900334304964
Ar -6.39959865978756426 -4.56280461803643256 2.75533571094951402
Ar -4.04423878093174860 -14.9275965394452506 -5.58561473738824965
Ar -27.8524912514281482 0.802052180719123098 -3.02663789713126441
Ar -2.83966529645897792 7.11627121253196915 6.18547332762273783
Ar -8.68327887612401739 -6.67088300493855879 -9.15815450219801264
Ar -11.9620847111198501 -2.20956249614563038 -1.83979975374852245
Ar 22.6848553724304907 12.2047209420099971 1.01238797839832362
Ar 6.29501012040417507 -0.769712471349173866 -6.91454332254278281
Ar 3.49995546789933476 -8.00704920137973453 -0.426526631939732892
Ar 0.385154812289867643 17.8769740351009112 -17.4065226240143041
Ar 21.2288869131365736 10.2327102035561044 -13.0872200859088803
Ar 1.22082587001210396 5.83597435065779457 16.8450099266840283
Ar -7.08754036219628425 6.03412971863339109 -22.3251445579668015
Ar -0.244265849036998037E-01 17.4693605251376454 7.37116730966604194
Ar 15.0981822679441553 9.88940516251130397 -8.49382740142986670
Ar -6.57877688336587152 -15.0484532074656290 14.7230359830473887
Ar -2.22666666633409394 -4.18421900331013674 -2.47007887105670587
Ar 5.20621069851729867 -22.6565181989138011 7.39475674805799521
Ar -8.85828800414884299 -2.47510661993999781 2.35441398531938617
Ar 6.75202354538700167 0.430391383628436597 5.43492495261394382
Ar 11.9263127546080856 8.13267254152258445 2.40081132956567966
Ar -14.5507562394484040 -0.471540677239574602 -13.7058431104765983
Ar 14.1157692422228553 -2.98968593175088149 24.6842798176059546
Ar -3.35107336204723527 -0.681362546744063047 -7.37039916831594510
Ar 7.79269876443546838 3.30687615091469800 -0.732378021069576002E-01
Ar -1.13289059102623746 -17.1672835835708497 -12.9126466371968966
Ar -9.21054349522787241 -10.4846510042527843 -8.38485797788161591
Ar -6.47848777956778044 -3.90736653076878993 -10.6499668409808841
Ar 0.987874979233200667 13.7363585340729077 5.07209659800543733
Ar 8.86097814789463278 9.96103887786039799 1.09373795795780060
Ar -6.58068766844202013 -20.4019345282015756 -7.28935608176262662
Ar -0.448977062720621045 19.5862520159664086 11.0351198968750293
Ar 7.36056937465398153 -2.69594281683156067 7.26081874603436361
Ar 13.8791344546872004 12.1903465249438128 1.24889885444881155
Ar -3.65782753722175302 19.7829061761924159 -11.8161510229542408
Ar 1.49729450944005649 -5.39289977250827679 1.92445849672255198
Ar 18.5861605633917577 3.00868366398259690 2.06440131010935168
Ar 6.20730767975507014 -9.47418398815358032 5.54930507752316249
Ar 3.65054837888884753 3.43181054126032858 -4.31160813615129435
Ar 2.67862616463048520 2.29300605146530545 5.98502962150055051
Ar 24.5113122275150914 4.00733170976478448 13.1412501215423774
Ar -0.600233262008137092 3.62825631372324597 6.38411284716526772
&END
&FORCE_EVAL
&MM
&FORCEFIELD
&NONBONDED
&LENNARD-JONES
atom Ar Ar
EPSILON 119.8
SIGMA 3.405
RCUT 8.4
&END LENNARD-JONES
&END NONBONDED
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE none
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 17.1580 17.158 17.158
UNIT ANGSTROM
&END CELL
&COORD
Ar -8.53869012951987116 -15.5816257770688615 2.85663672298278293
Ar 1.53007304829383051 9.28528179040142554 11.1777824543317941
Ar 11.9910225119590699 -7.48825329565798015 -9.96545306345559823
Ar -12.6782400030290496 -3.34105872014234606 4.07471097818485806
Ar -1.77046254278594462 -0.232459464264201887 13.2012946017273016
Ar 8.01761371186688443 -2.57249587730733298 -4.12720554747711432
Ar 8.57849517232300052 4.01396664624232002 5.57368821983998419
Ar -3.89200679277030925 -10.2930917801117356 -6.98640232289045482
Ar -3.35457160564444568 -16.1119619276890056 16.1358515626317427
Ar 9.78957155103081966 -16.2628264194939263 -5.69790857071688350
Ar 0.505143495414835719 -4.22978415759568183 12.4854171634357307
Ar 15.5632243939617503 -7.98048905093276240 2.20994708545912832
Ar -5.40741643995084953 -2.64764457113743079 -0.681485212640798199
Ar -0.983719068448489081E-01 -1.73674004862212694 -7.11915545117132265
Ar 7.52655781331927187 -5.52969969672439632 -12.8886150439489313
Ar -5.45655410995716128 0.564445754429787061 2.03902510096247536
Ar -11.8590998267164665 3.40407446386207724 3.72687933934436399
Ar 16.7175362589401821 -7.47132377347522780 -1.02274476672697889
Ar -20.4572129717055340 -5.73700807719791683 4.81845086375497811
Ar 14.8485522289272627 -1.41608633045414667 -16.0839111490847451
Ar 8.04379470511429595 -8.14033814842439263 -4.75543123809189261
Ar 12.2738439612049568 -1.70589834674486429 12.9622486199573572
Ar -0.421851806372696092 -11.1177490353157999 20.4545363332536283
Ar 2.28194341698637571 5.92083917539752136 -11.1732449877738436
Ar -13.9648466918215064 8.77923885764231926 8.07373370482465091
Ar -10.3147439499058429 6.38529561240966004 -15.3411964215061527
Ar -2.71899964647918457 -21.4890074469143855 10.8678096818980006
Ar -17.7923879123397271 -10.7840901151121251 -4.83954996524571968
Ar 5.23494138507746420 -6.79222906792632841 -6.07187690814296133
Ar 3.52448750638480446 -10.1225951872349782 2.96829048662758721
Ar -16.1586602901979361 -5.18274316385346445 8.57072694078649455
Ar -5.80982824422251287 4.32640193501643733 2.55599101868223322
Ar 6.29160109084684382 27.5741337288405717 15.0246410590392632
Ar -3.18741711710350684 23.2996469099840624 -16.8034854143018748
Ar -4.20225755039435622 9.36037725943080190 16.5891306154890081
Ar -7.64392908749747946 -9.52432384411045341 -29.8228731471089645
Ar 0.545352525792712428 13.9240554617015260 -0.383786780333776500
Ar -5.27432886808646906 -5.53813781787395865 -20.3014703747109415
Ar 22.9921850152838871 6.78619371666398941 -1.98289905290632484
Ar 19.7720034229251880 -10.2373337687313679 -3.33081818566269172
Ar 0.156776902886395425 6.59630118110908725 8.90749062505743083
Ar 5.57937381862174053 0.233106223140015806 1.02752287819280941
Ar -3.64343561800208793 3.96448881012491006 25.8752124557059595
Ar -0.248491698112870391 20.4489725648023182 -2.51220445353457666
Ar 2.93626708600658270 0.859812213376437984 9.96743307236779508
Ar 3.30384315693043895 -2.92421266591109408 -6.34927042371499883
Ar -6.15490235244551265 -6.84961480075890883 -6.46204144605644260
Ar -23.2388291761596619 -28.1213094673208666 7.13721047187827917
Ar 4.11526291325474780 2.71564143367947342 -0.852030043744060328
Ar 14.6194148692240713 2.80815182256426210 1.93601975975151541
Ar 18.9667954753247869 16.5700888519293095 13.3423444868082761
Ar -28.6124161416877705 2.84353637083477562 -9.23601973326721648
Ar -5.97004594556101331 -16.2230172568109978 -9.22928061840017477
Ar 10.0481077882725955 16.3854819569745231 5.12578711346205651
Ar -7.22508507825336643 6.34615422233080650 -0.680757463730119028
Ar -12.0138912984383506 -10.4653110276797570 -6.43434787584580103
Ar -8.53169926903037457 12.8976589212818862 -0.890361252446473683
Ar -25.3700692950848676 3.33119906434656077 -7.93917685683272722
Ar 2.90163480643285920 -12.9668181360039672 -7.94907759259854707
Ar -13.5963940986222074 11.9896580951935974 -3.55068754869933789
Ar 13.1416029517342476 4.97143783446568488 -3.50841252726170705
Ar -13.3295460955805254 16.0410015777677764 7.05282797577515375
Ar -4.15068335494176122 -19.5111913798076593 21.0255971827539376
Ar -8.42944270819351793 16.3065160593537009 -18.2887817284733885
Ar 0.788636333898691255 9.59016836817029095 22.1772606194495872
Ar -2.92606778628861974 -7.97408054890791007 -21.3519900334304964
Ar -6.39959865978756426 -4.56280461803643256 2.75533571094951402
Ar -4.04423878093174860 -14.9275965394452506 -5.58561473738824965
Ar -27.8524912514281482 0.802052180719123098 -3.02663789713126441
Ar -2.83966529645897792 7.11627121253196915 6.18547332762273783
Ar -8.68327887612401739 -6.67088300493855879 -9.15815450219801264
Ar -11.9620847111198501 -2.20956249614563038 -1.83979975374852245
Ar 22.6848553724304907 12.2047209420099971 1.01238797839832362
Ar 6.29501012040417507 -0.769712471349173866 -6.91454332254278281
Ar 3.49995546789933476 -8.00704920137973453 -0.426526631939732892
Ar 0.385154812289867643 17.8769740351009112 -17.4065226240143041
Ar 21.2288869131365736 10.2327102035561044 -13.0872200859088803
Ar 1.22082587001210396 5.83597435065779457 16.8450099266840283
Ar -7.08754036219628425 6.03412971863339109 -22.3251445579668015
Ar -0.244265849036998037E-01 17.4693605251376454 7.37116730966604194
Ar 15.0981822679441553 9.88940516251130397 -8.49382740142986670
Ar -6.57877688336587152 -15.0484532074656290 14.7230359830473887
Ar -2.22666666633409394 -4.18421900331013674 -2.47007887105670587
Ar 5.20621069851729867 -22.6565181989138011 7.39475674805799521
Ar -8.85828800414884299 -2.47510661993999781 2.35441398531938617
Ar 6.75202354538700167 0.430391383628436597 5.43492495261394382
Ar 11.9263127546080856 8.13267254152258445 2.40081132956567966
Ar -14.5507562394484040 -0.471540677239574602 -13.7058431104765983
Ar 14.1157692422228553 -2.98968593175088149 24.6842798176059546
Ar -3.35107336204723527 -0.681362546744063047 -7.37039916831594510
Ar 7.79269876443546838 3.30687615091469800 -0.732378021069576002E-01
Ar -1.13289059102623746 -17.1672835835708497 -12.9126466371968966
Ar -9.21054349522787241 -10.4846510042527843 -8.38485797788161591
Ar -6.47848777956778044 -3.90736653076878993 -10.6499668409808841
Ar 0.987874979233200667 13.7363585340729077 5.07209659800543733
Ar 8.86097814789463278 9.96103887786039799 1.09373795795780060
Ar -6.58068766844202013 -20.4019345282015756 -7.28935608176262662
Ar -0.448977062720621045 19.5862520159664086 11.0351198968750293
Ar 7.36056937465398153 -2.69594281683156067 7.26081874603436361
Ar 13.8791344546872004 12.1903465249438128 1.24889885444881155
Ar -3.65782753722175302 19.7829061761924159 -11.8161510229542408
Ar 1.49729450944005649 -5.39289977250827679 1.92445849672255198
Ar 18.5861605633917577 3.00868366398259690 2.06440131010935168
Ar 6.20730767975507014 -9.47418398815358032 5.54930507752316249
Ar 3.65054837888884753 3.43181054126032858 -4.31160813615129435
Ar 2.67862616463048520 2.29300605146530545 5.98502962150055051
Ar 24.5113122275150914 4.00733170976478448 13.1412501215423774
Ar -0.600233262008137092 3.62825631372324597 6.38411284716526772
&END COORD
&TOPOLOGY
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL LOW
PROGRAM FIST
PROJECT ar108
RUN_TYPE md
&END GLOBAL
&MOTION
&MD
ENSEMBLE NPT_I
STEPS 100
TIMESTEP 5.
TEMPERATURE 85.0
RESTART INIT
&BAROSTAT
PRESSURE 0.
TIMECON 1000
&END BAROSTAT
&NOSE
LENGTH 1
YOSHIDA 3
TIMECON 1000
MTS 2
&END NOSE
&END MD
&END MOTION

93
tests/Fist/regtest/butane.inp
View file

@ -1,46 +1,49 @@
&CP2K
PROGRAM FIST
PROJECT butane
IOLEVEL 1
FFTLIB FFTW
RUN_TYPE md
&END
&MD
ensemble: nve ensemble type (nve,nvt,npt_i,npt_f)
steps: 100 total number of steps
timestep: 2.5 fs time step [fs]
temperature: 298 temperature [K]
restart: init start type (init,pos,posvel)
constraints on
nose_parameter: &
length: 3 &
Yoshida: 3 &
timecon: 1000 fs &
mts: 2
print files 2
print screen 1
&END
&TOPOLOGY
coord_file ../sample_pdb/butane.pdb
coordinate pdb
CHARGE_BETA
&END
&EWALD
units angstrom
ewald_type spme
ewald_param .44 24 6
&END
&FORCE_FIELD
PARMFILE CHM ../sample_pot/butane.pot
&END
FIXME CHECK CHARGE
&CELL
UNIT ANGSTROM
ABC 24.955 24.955 24.955
&END
&FORCE_EVAL
&MM
&FORCEFIELD
parmfile ../sample_pot/butane.pot
parmtype CHM
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE spme
ALPHA .44
GMAX 24
O_SPLINE 6
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 24.955 24.955 24.955
UNIT ANGSTROM
&END CELL
&TOPOLOGY
CHARGE_BETA
COORD_FILE ../sample_pdb/butane.pdb
COORDINATE pdb
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROGRAM FIST
PROJECT butane
RUN_TYPE md
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 100
TIMESTEP 2.5
TEMPERATURE 298
RESTART INIT
&NOSE
LENGTH 3
YOSHIDA 3
TIMECON 1000
MTS 2
&END NOSE
&END MD
&END MOTION

146
tests/Fist/regtest/cu_eam_1.inp
View file

@ -1,73 +1,75 @@
&CP2K
PROGRAM FIST
PROJECT copper
IOLEVEL 1
FFTLIB FFTSG
RUN_TYPE md
&END
&MD
ensemble: nve ensemble type (nve,nvt,npt_i,npt_f)
steps: 5 total number of steps
timestep: 5. fs time step [fs]
temperature: 85.0 temperature [K]
restart: init start type (init,pos,posvel)
constraints off
print files 10
print screen 1
&END
&TOPOLOGY
FORCEFIELD ON
&END
&EWALD
units angstrom
ewald_type none
&END
&FORCE_FIELD
nonbonded
EAM Cu Cu ../EAM_LIB/CU.pot
end
&END
&CELL
UNIT ANGSTROM
ABC 7.206 7.206 7.206
&END
&COORD
Cu -3.602999926 -3.602999926 -3.602999926
Cu -1.801499963 -1.801499963 -3.602999926
Cu -1.801499963 -3.602999926 -1.801499963
Cu -3.602999926 -1.801499963 -1.801499963
Cu -3.602999926 -3.602999926 0.0000000000E+00
Cu -1.801499963 -1.801499963 0.0000000000E+00
Cu -1.801499963 -3.602999926 1.801499963
Cu -3.602999926 -1.801499963 1.801499963
Cu -3.602999926 0.0000000000E+00 -3.602999926
Cu -1.801499963 1.801499963 -3.602999926
Cu -1.801499963 0.0000000000E+00 -1.801499963
Cu -3.602999926 1.801499963 -1.801499963
Cu -3.602999926 0.0000000000E+00 0.0000000000E+00
Cu -1.801499963 1.801499963 0.0000000000E+00
Cu -1.801499963 0.0000000000E+00 1.801499963
Cu -3.602999926 1.801499963 1.801499963
Cu 0.0000000000E+00 -3.602999926 -3.602999926
Cu 1.801499963 -1.801499963 -3.602999926
Cu 1.801499963 -3.602999926 -1.801499963
Cu 0.0000000000E+00 -1.801499963 -1.801499963
Cu 0.0000000000E+00 -3.602999926 0.0000000000E+00
Cu 1.801499963 -1.801499963 0.0000000000E+00
Cu 1.801499963 -3.602999926 1.801499963
Cu 0.0000000000E+00 -1.801499963 1.801499963
Cu 0.0000000000E+00 0.0000000000E+00 -3.602999926
Cu 1.801499963 1.801499963 -3.602999926
Cu 1.801499963 0.0000000000E+00 -1.801499963
Cu 0.0000000000E+00 1.801499963 -1.801499963
Cu 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
Cu 1.801499963 1.801499963 0.0000000000E+00
Cu 1.801499963 0.0000000000E+00 1.801499963
Cu 0.0000000000E+00 1.801499963 1.801499963
&END
&FORCE_EVAL
&MM
&FORCEFIELD
&NONBONDED
&EAM
atom Cu Cu
PARMFILE ../EAM_LIB/CU.pot
&END EAM
&END NONBONDED
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE none
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 7.206 7.206 7.206
UNIT ANGSTROM
&END CELL
&COORD
Cu -3.602999926 -3.602999926 -3.602999926
Cu -1.801499963 -1.801499963 -3.602999926
Cu -1.801499963 -3.602999926 -1.801499963
Cu -3.602999926 -1.801499963 -1.801499963
Cu -3.602999926 -3.602999926 0.0000000000E+00
Cu -1.801499963 -1.801499963 0.0000000000E+00
Cu -1.801499963 -3.602999926 1.801499963
Cu -3.602999926 -1.801499963 1.801499963
Cu -3.602999926 0.0000000000E+00 -3.602999926
Cu -1.801499963 1.801499963 -3.602999926
Cu -1.801499963 0.0000000000E+00 -1.801499963
Cu -3.602999926 1.801499963 -1.801499963
Cu -3.602999926 0.0000000000E+00 0.0000000000E+00
Cu -1.801499963 1.801499963 0.0000000000E+00
Cu -1.801499963 0.0000000000E+00 1.801499963
Cu -3.602999926 1.801499963 1.801499963
Cu 0.0000000000E+00 -3.602999926 -3.602999926
Cu 1.801499963 -1.801499963 -3.602999926
Cu 1.801499963 -3.602999926 -1.801499963
Cu 0.0000000000E+00 -1.801499963 -1.801499963
Cu 0.0000000000E+00 -3.602999926 0.0000000000E+00
Cu 1.801499963 -1.801499963 0.0000000000E+00
Cu 1.801499963 -3.602999926 1.801499963
Cu 0.0000000000E+00 -1.801499963 1.801499963
Cu 0.0000000000E+00 0.0000000000E+00 -3.602999926
Cu 1.801499963 1.801499963 -3.602999926
Cu 1.801499963 0.0000000000E+00 -1.801499963
Cu 0.0000000000E+00 1.801499963 -1.801499963
Cu 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
Cu 1.801499963 1.801499963 0.0000000000E+00
Cu 1.801499963 0.0000000000E+00 1.801499963
Cu 0.0000000000E+00 1.801499963 1.801499963
&END COORD
&TOPOLOGY
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PROGRAM FIST
PROJECT copper
RUN_TYPE md
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 5
TIMESTEP 5.
TEMPERATURE 85.0
RESTART INIT
&END MD
&END MOTION

146
tests/Fist/regtest/cu_eam_2.inp
View file

@ -1,73 +1,75 @@
&CP2K
PROGRAM FIST
PROJECT copper
IOLEVEL 1
FFTLIB FFTSG
RUN_TYPE md
&END
&MD
ensemble: npt_i ensemble type (nve,nvt,npt_i,npt_f)
steps: 5 total number of steps
timestep: 5. fs time step [fs]
temperature: 85.0 temperature [K]
restart: init start type (init,pos,posvel)
constraints off
print files 10
print screen 1
&END
&TOPOLOGY
FORCEFIELD ON
&END
&EWALD
units angstrom
ewald_type none
&END
&FORCE_FIELD
nonbonded
EAM Cu Cu ../EAM_LIB/CU.pot
end
&END
&CELL
UNIT ANGSTROM
ABC 7.206 7.206 7.206
&END
&COORD
Cu -3.602999926 -3.602999926 -3.602999926
Cu -1.801499963 -1.801499963 -3.602999926
Cu -1.801499963 -3.602999926 -1.801499963
Cu -3.602999926 -1.801499963 -1.801499963
Cu -3.602999926 -3.602999926 0.0000000000E+00
Cu -1.801499963 -1.801499963 0.0000000000E+00
Cu -1.801499963 -3.602999926 1.801499963
Cu -3.602999926 -1.801499963 1.801499963
Cu -3.602999926 0.0000000000E+00 -3.602999926
Cu -1.801499963 1.801499963 -3.602999926
Cu -1.801499963 0.0000000000E+00 -1.801499963
Cu -3.602999926 1.801499963 -1.801499963
Cu -3.602999926 0.0000000000E+00 0.0000000000E+00
Cu -1.801499963 1.801499963 0.0000000000E+00
Cu -1.801499963 0.0000000000E+00 1.801499963
Cu -3.602999926 1.801499963 1.801499963
Cu 0.0000000000E+00 -3.602999926 -3.602999926
Cu 1.801499963 -1.801499963 -3.602999926
Cu 1.801499963 -3.602999926 -1.801499963
Cu 0.0000000000E+00 -1.801499963 -1.801499963
Cu 0.0000000000E+00 -3.602999926 0.0000000000E+00
Cu 1.801499963 -1.801499963 0.0000000000E+00
Cu 1.801499963 -3.602999926 1.801499963
Cu 0.0000000000E+00 -1.801499963 1.801499963
Cu 0.0000000000E+00 0.0000000000E+00 -3.602999926
Cu 1.801499963 1.801499963 -3.602999926
Cu 1.801499963 0.0000000000E+00 -1.801499963
Cu 0.0000000000E+00 1.801499963 -1.801499963
Cu 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
Cu 1.801499963 1.801499963 0.0000000000E+00
Cu 1.801499963 0.0000000000E+00 1.801499963
Cu 0.0000000000E+00 1.801499963 1.801499963
&END
&FORCE_EVAL
&MM
&FORCEFIELD
&NONBONDED
&EAM
atom Cu Cu
PARMFILE ../EAM_LIB/CU.pot
&END EAM
&END NONBONDED
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE none
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 7.206 7.206 7.206
UNIT ANGSTROM
&END CELL
&COORD
Cu -3.602999926 -3.602999926 -3.602999926
Cu -1.801499963 -1.801499963 -3.602999926
Cu -1.801499963 -3.602999926 -1.801499963
Cu -3.602999926 -1.801499963 -1.801499963
Cu -3.602999926 -3.602999926 0.0000000000E+00
Cu -1.801499963 -1.801499963 0.0000000000E+00
Cu -1.801499963 -3.602999926 1.801499963
Cu -3.602999926 -1.801499963 1.801499963
Cu -3.602999926 0.0000000000E+00 -3.602999926
Cu -1.801499963 1.801499963 -3.602999926
Cu -1.801499963 0.0000000000E+00 -1.801499963
Cu -3.602999926 1.801499963 -1.801499963
Cu -3.602999926 0.0000000000E+00 0.0000000000E+00
Cu -1.801499963 1.801499963 0.0000000000E+00
Cu -1.801499963 0.0000000000E+00 1.801499963
Cu -3.602999926 1.801499963 1.801499963
Cu 0.0000000000E+00 -3.602999926 -3.602999926
Cu 1.801499963 -1.801499963 -3.602999926
Cu 1.801499963 -3.602999926 -1.801499963
Cu 0.0000000000E+00 -1.801499963 -1.801499963
Cu 0.0000000000E+00 -3.602999926 0.0000000000E+00
Cu 1.801499963 -1.801499963 0.0000000000E+00
Cu 1.801499963 -3.602999926 1.801499963
Cu 0.0000000000E+00 -1.801499963 1.801499963
Cu 0.0000000000E+00 0.0000000000E+00 -3.602999926
Cu 1.801499963 1.801499963 -3.602999926
Cu 1.801499963 0.0000000000E+00 -1.801499963
Cu 0.0000000000E+00 1.801499963 -1.801499963
Cu 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
Cu 1.801499963 1.801499963 0.0000000000E+00
Cu 1.801499963 0.0000000000E+00 1.801499963
Cu 0.0000000000E+00 1.801499963 1.801499963
&END COORD
&TOPOLOGY
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PROGRAM FIST
PROJECT copper
RUN_TYPE md
&END GLOBAL
&MOTION
&MD
ENSEMBLE NPT_I
STEPS 5
TIMESTEP 5.
TEMPERATURE 85.0
RESTART INIT
&END MD
&END MOTION

84
tests/Fist/regtest/deca_ala.inp
View file

@ -1,43 +1,43 @@
&CP2K
PROGRAM FIST
PROJECT deca_ala
IOLEVEL 1
FFTLIB FFTSG
RUN_TYPE md
&END
&PRINT LOW
&END
&MD
ensemble: nve ensemble type (nve,nvt,npt_i,npt_f)
steps: 10 total number of steps
timestep: 2.5 fs time step [fs]
temperature: 298 temperature [K]
restart: init start type (init,pos,posvel)
constraints on
print files 100
print screen 1
&END
&TOPOLOGY
COORDINATE PDB
COORD_FILE_NAME ../sample_pdb/deca_ala.pdb
CHARGE_BETA
&END
&EWALD
units angstrom
ewald_type ewald
ewald_param .36 29 4
&END
&FORCE_FIELD
PARMFILE CHM ../sample_pot/deca_ala.pot
&END
&CELL
UNIT ANGSTROM
ABC 50.0 50.0 50.0
&END
&FORCE_EVAL
&MM
&FORCEFIELD
parmfile ../sample_pot/deca_ala.pot
parmtype CHM
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE ewald
ALPHA .36
GMAX 29
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 50.0 50.0 50.0
UNIT ANGSTROM
&END CELL
&TOPOLOGY
CHARGE_BETA
COORD_FILE_NAME ../sample_pdb/deca_ala.pdb
COORDINATE PDB
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL LOW
PROGRAM FIST
PROJECT deca_ala
RUN_TYPE md
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 10
TIMESTEP 2.5
TEMPERATURE 298
RESTART INIT
&END MD
&END MOTION

88
tests/Fist/regtest/deca_ala2.inp
View file

@ -1,45 +1,45 @@
&CP2K
PROGRAM FIST
PROJECT deca_ala2
IOLEVEL 1
FFTLIB FFTSG
RUN_TYPE md
&END
&PRINT LOW
&END
&MD
ensemble: nve ensemble type (nve,nvt,npt_i,npt_f)
steps: 10 total number of steps
timestep: 2.5 fs time step [fs]
temperature: 298 temperature [K]
restart: init start type (init,pos,posvel)
constraints on
print files 2
print screen 1
&END
&TOPOLOGY
CONNECTIVITY PSF
COORDINATE PDB
CONN_FILE deca_ala2.psf
COORD_FILE_NAME ../sample_pdb/deca_ala.pdb
CHARGE_BETA
&END
&EWALD
units angstrom
ewald_type ewald
ewald_param .36 29 4
&END
&FORCE_FIELD
PARMFILE CHM ../sample_pot/deca_ala.pot
&END
&CELL
UNIT ANGSTROM
ABC 50.0 50.0 50.0
&END
&FORCE_EVAL
&MM
&FORCEFIELD
parmfile ../sample_pot/deca_ala.pot
parmtype CHM
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE ewald
ALPHA .36
GMAX 29
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 50.0 50.0 50.0
UNIT ANGSTROM
&END CELL
&TOPOLOGY
CHARGE_BETA
CONN_FILE deca_ala2.psf
CONNECTIVITY PSF
COORD_FILE_NAME ../sample_pdb/deca_ala.pdb
COORDINATE PDB
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL LOW
PROGRAM FIST
PROJECT deca_ala2
RUN_TYPE md
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 10
TIMESTEP 2.5
TEMPERATURE 298
RESTART INIT
&END MD
&END MOTION

88
tests/Fist/regtest/deca_ala2_xyz.inp
View file

@ -1,45 +1,45 @@
&CP2K
PROGRAM FIST
PROJECT deca_ala3
IOLEVEL 1
FFTLIB FFTSG
RUN_TYPE md
&END
&PRINT HIGH
&END
&MD
ensemble: nve ensemble type (nve,nvt,npt_i,npt_f)
steps: 10 total number of steps
timestep: 2.5 fs time step [fs]
temperature: 298 temperature [K]
restart: init start type (init,pos,posvel)
constraints on
print files 2
print screen 1
&END
&TOPOLOGY
CONNECTIVITY PSF
COORDINATE XYZ
CONN_FILE deca_ala2.psf
COORD_FILE_NAME deca_ala2.xyz
CHARGE_BETA
&END
&EWALD
units angstrom
ewald_type ewald
ewald_param .36 29 4
&END
&FORCE_FIELD
PARMFILE CHM ../sample_pot/deca_ala.pot
&END
&CELL
UNIT ANGSTROM
ABC 50.0 50.0 50.0
&END
&FORCE_EVAL
&MM
&FORCEFIELD
parmfile ../sample_pot/deca_ala.pot
parmtype CHM
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE ewald
ALPHA .36
GMAX 29
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 50.0 50.0 50.0
UNIT ANGSTROM
&END CELL
&TOPOLOGY
CHARGE_BETA
CONN_FILE deca_ala2.psf
CONNECTIVITY PSF
COORD_FILE_NAME deca_ala2.xyz
COORDINATE XYZ
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL HIGH
PROGRAM FIST
PROJECT deca_ala3
RUN_TYPE md
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 10
TIMESTEP 2.5
TEMPERATURE 298
RESTART INIT
&END MD
&END MOTION

86
tests/Fist/regtest/deca_ala3.inp
View file

@ -1,44 +1,44 @@
&CP2K
PROGRAM FIST
PROJECT deca_ala
IOLEVEL 1
FFTLIB FFTSG
RUN_TYPE md
&END
&PRINT LOW
&END
&MD
ensemble: nve ensemble type (nve,nvt,npt_i,npt_f)
steps: 10 total number of steps
timestep: 2.5 fs time step [fs]
temperature: 298 temperature [K]
restart: init start type (init,pos,posvel)
constraints on
print files 100
print screen 1
&END
&TOPOLOGY
PARA_RES
COORDINATE PDB
COORD_FILE_NAME ../sample_pdb/deca_ala.pdb
CHARGE_BETA
&END
&EWALD
units angstrom
ewald_type ewald
ewald_param .36 29 4
&END
&FORCE_FIELD
PARMFILE CHM ../sample_pot/deca_ala.pot
&END
&CELL
UNIT ANGSTROM
ABC 50.0 50.0 50.0
&END
&FORCE_EVAL
&MM
&FORCEFIELD
parmfile ../sample_pot/deca_ala.pot
parmtype CHM
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE ewald
ALPHA .36
GMAX 29
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 50.0 50.0 50.0
UNIT ANGSTROM
&END CELL
&TOPOLOGY
CHARGE_BETA
COORD_FILE_NAME ../sample_pdb/deca_ala.pdb
COORDINATE PDB
PARA_RES
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL LOW
PROGRAM FIST
PROJECT deca_ala
RUN_TYPE md
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 10
TIMESTEP 2.5
TEMPERATURE 298
RESTART INIT
&END MD
&END MOTION

103
tests/Fist/regtest/ethene.inp
View file

@ -1,49 +1,56 @@
&CP2K
PROGRAM FIST
PROJECT ethene
IOLEVEL 1
FFTLIB FFTW
RUN_TYPE md
&END
&MD
ensemble: nve ensemble type (nve,nvt,npt_i,npt_f)
steps: 10 total number of steps
timestep: 0.5 fs time step [fs]
temperature: 298 temperature [K]
restart: init start type (init,pos,posvel)
constraints on
nose_parameter: &
length: 3 &
Yoshida: 3 &
timecon: 1000 fs &
mts: 2
print files 2
print screen 1
&END
&TOPOLOGY
coord_file ../sample_pdb/ethene.pdb
coordinate pdb
&END
&EWALD
units angstrom
ewald_type spme
ewald_param .44 24 6
&END
&FORCE_FIELD
PARMFILE CHM charmm.pot
CHARGES
CE2 -0.42
HE2 0.21
END CHARGE
&END
FIXME CHECK CHARGE
&CELL
UNIT ANGSTROM
ABC 24.955 24.955 24.955
&END
&FORCE_EVAL
&MM
&FORCEFIELD
parmfile charmm.pot
parmtype CHM
&CHARGE
ATOM CE2
CHARGE -0.42
&END CHARGE
&CHARGE
ATOM HE2
CHARGE 0.21
&END CHARGE
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE spme
ALPHA .44
GMAX 24
O_SPLINE 6
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 24.955 24.955 24.955
UNIT ANGSTROM
&END CELL
&TOPOLOGY
COORD_FILE ../sample_pdb/ethene.pdb
COORDINATE pdb
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROGRAM FIST
PROJECT ethene
RUN_TYPE md
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 10
TIMESTEP 0.5
TEMPERATURE 298
RESTART INIT
&NOSE
LENGTH 3
YOSHIDA 3
TIMECON 1000
MTS 2
&END NOSE
&END MD
&END MOTION

94
tests/Fist/regtest/h2po4.inp
View file

@ -1,46 +1,50 @@
&CP2K
PROGRAM FIST
PROJECT res_h2po4
IOLEVEL 1
FFTLIB FFTSG
RUN_TYPE md
&END
&MD
ensemble: nve ensemble type (nve,nvt,npt_i,npt_f)
steps: 10 total number of steps
timestep: 1.0 fs time step [fs]
temperature: 300 temperature [K]
restart: init start type (init,pos,posvel)
constraints on
nose_parameter: &
length: 3 &
Yoshida: 3 &
timecon: 1000 fs &
mts: 2
print files 2
print screen 1
&END
&TOPOLOGY
coord_file h2po4.pdb
coordinate pdb
connectivity PSF
CONN_FILE h2po4.psf
&END
&EWALD
units angstrom
ewald_type spme
ewald_param .44 64 6
&END
&FORCE_FIELD
PARMFILE CHM h2po4.pot
&END
&CELL
UNIT ANGSTROM
ABC 24.1317 24.1317 24.1317
&END
&FORCE_EVAL
&MM
&FORCEFIELD
parmfile h2po4.pot
parmtype CHM
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE spme
ALPHA .44
GMAX 64
O_SPLINE 6
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 24.1317 24.1317 24.1317
UNIT ANGSTROM
&END CELL
&TOPOLOGY
CONN_FILE h2po4.psf
CONNECTIVITY PSF
COORD_FILE h2po4.pdb
COORDINATE pdb
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PROGRAM FIST
PROJECT res_h2po4
RUN_TYPE md
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 10
TIMESTEP 1.0
TEMPERATURE 300
RESTART INIT
&NOSE
LENGTH 3
YOSHIDA 3
TIMECON 1000
MTS 2
&END NOSE
&END MD
&END MOTION

121
tests/Fist/regtest/nh3_4x6.inp
View file

@ -1,58 +1,65 @@
&CP2K
PROGRAM FIST
PROJECT NH3
IOLEVEL 1
FFTLIB FFTSG
RUN_TYPE MD
&END
&PRINT LOW
no_atomic_coordinates
&END
&MD
ensemble: nvt ensemble type (nve,nvt,npt_i,npt_f)
steps: 5 total number of steps
timestep: 2.5 fs time step [fs]
temperature: 298 temperature [K]
restart: init start type (init,pos,posvel)
constraints on
nose_parameter: &
length: 1 &
Yoshida: 3 &
timecon: 500 fs &
mts: 2
print files 10
print screen 1
&END
&TOPOLOGY
COORDINATE PDB
COORD_FILE_NAME ../sample_pdb/NH3.pdb
NHCOPT MOLECULE
&END
&EWALD
units angstrom
ewald_type ewald
ewald_param .5 21 4
&END
&CONSTRAINTS
g4x6 add 1 1 2 3 4 1.9275 1.9275 1.9275 3.1483 3.1483 3.1483
&END
&FORCE_FIELD
RCUT_NB 6.9
charges
NH3 -1.14
HC 0.38
end
PARMFILE CHM charmm.pot
&END
&CELL
UNIT ANGSTROM
ABC 13.858 13.858 13.858
&END
&FORCE_EVAL
&MM
&FORCEFIELD
rcut_nb 6.9
parmfile charmm.pot
parmtype CHM
&CHARGE
ATOM NH3
CHARGE -1.14
&END CHARGE
&CHARGE
ATOM HC
CHARGE 0.38
&END CHARGE
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE ewald
ALPHA .5
GMAX 21
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 13.858 13.858 13.858
UNIT ANGSTROM
&END CELL
&CONSTRAINT
&G4X6
DISTANCES 1.9275 1.9275 1.9275 3.1483 3.1483
MOLECULE 1
ATOMS 1 2 3 4
&END G4X6
&END CONSTRAINT
&TOPOLOGY
COORD_FILE_NAME ../sample_pdb/NH3.pdb
COORDINATE PDB
NHCOPT MOLECULE
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL LOW
PROGRAM FIST
PROJECT NH3
RUN_TYPE MD
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVT
STEPS 5
TIMESTEP 2.5
TEMPERATURE 298
RESTART INIT
&NOSE
LENGTH 1
YOSHIDA 3
TIMECON 500
MTS 2
&END NOSE
&END MD
&END MOTION

121
tests/Fist/regtest/nh3_4x6_npt.inp
View file

@ -1,58 +1,65 @@
&CP2K
PROGRAM FIST
PROJECT NH3
IOLEVEL 1
FFTLIB FFTSG
RUN_TYPE MD
&END
&PRINT LOW
no_atomic_coordinates
&END
&MD
ensemble: npt_i ensemble type (nve,nvt,npt_i,npt_f)
steps: 5 total number of steps
timestep: 2.5 fs time step [fs]
temperature: 298 temperature [K]
restart: init start type (init,pos,posvel)
constraints on
nose_parameter: &
length: 1 &
Yoshida: 3 &
timecon: 500 fs &
mts: 2
print files 10
print screen 1
&END
&TOPOLOGY
COORDINATE PDB
COORD_FILE_NAME ../sample_pdb/NH3.pdb
NHCOPT MOLECULE
&END
&EWALD
units angstrom
ewald_type ewald
ewald_param .5 21 4
&END
&CONSTRAINTS
g4x6 add 1 1 2 3 4 1.9275 1.9275 1.9275 3.1483 3.1483 3.1483
&END
&FORCE_FIELD
RCUT_NB 6.9
charges
NH3 -1.14
HC 0.38
end
PARMFILE CHM charmm.pot
&END
&CELL
UNIT ANGSTROM
ABC 13.858 13.858 13.858
&END
&FORCE_EVAL
&MM
&FORCEFIELD
rcut_nb 6.9
parmfile charmm.pot
parmtype CHM
&CHARGE
ATOM NH3
CHARGE -1.14
&END CHARGE
&CHARGE
ATOM HC
CHARGE 0.38
&END CHARGE
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE ewald
ALPHA .5
GMAX 21
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 13.858 13.858 13.858
UNIT ANGSTROM
&END CELL
&CONSTRAINT
&G4X6
DISTANCES 1.9275 1.9275 1.9275 3.1483 3.1483
MOLECULE 1
ATOMS 1 2 3 4
&END G4X6
&END CONSTRAINT
&TOPOLOGY
COORD_FILE_NAME ../sample_pdb/NH3.pdb
COORDINATE PDB
NHCOPT MOLECULE
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL LOW
PROGRAM FIST
PROJECT NH3
RUN_TYPE MD
&END GLOBAL
&MOTION
&MD
ENSEMBLE NPT_I
STEPS 5
TIMESTEP 2.5
TEMPERATURE 298
RESTART INIT
&NOSE
LENGTH 1
YOSHIDA 3
TIMECON 500
MTS 2
&END NOSE
&END MD
&END MOTION

153
tests/Fist/regtest/nh3_dist.inp
View file

@ -1,63 +1,92 @@
&CP2K
PROGRAM FIST
PROJECT NH3
IOLEVEL 1
FFTLIB FFTSG
RUN_TYPE MD
&END
&PRINT LOW
no_atomic_coordinates
&END
&MD
ensemble: nvt ensemble type (nve,nvt,npt_i,npt_f)
steps: 5 total number of steps
timestep: 2.5 fs time step [fs]
temperature: 298 temperature [K]
restart: init start type (init,pos,posvel)
constraints on
nose_parameter: &
length: 1 &
Yoshida: 3 &
timecon: 500 fs &
mts: 2
print files 10
print screen 1
&END
&TOPOLOGY
COORDINATE PDB
COORD_FILE_NAME ../sample_pdb/NH3.pdb
NHCOPT MOLECULE
&END
&EWALD
units angstrom
ewald_type ewald
ewald_param .5 21 4
&END
&CONSTRAINTS
dist add 1 1 2 1.9275
dist add 1 1 3 1.9275
dist add 1 1 4 1.9275
dist add 1 2 3 3.1483
dist add 1 2 4 3.1483
dist add 1 3 4 3.1483
&END
&FORCE_FIELD
RCUT_NB 6.9
charges
NH3 -1.14
HC 0.38
end
PARMFILE CHM charmm.pot
&END
&CELL
UNIT ANGSTROM
ABC 13.858 13.858 13.858
&END
&FORCE_EVAL
&MM
&FORCEFIELD
rcut_nb 6.9
parmfile charmm.pot
parmtype CHM
&CHARGE
ATOM NH3
CHARGE -1.14
&END CHARGE
&CHARGE
ATOM HC
CHARGE 0.38
&END CHARGE
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE ewald
ALPHA .5
GMAX 21
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 13.858 13.858 13.858
UNIT ANGSTROM
&END CELL
&CONSTRAINT
&INTERNALS
&DISTANCE
DISTANCE 1.9275
MOLECULE 1
ATOMS 1 2
&END DISTANCE
&DISTANCE
DISTANCE 1.9275
MOLECULE 1
ATOMS 1 3
&END DISTANCE
&DISTANCE
DISTANCE 1.9275
MOLECULE 1
ATOMS 1 4
&END DISTANCE
&DISTANCE
DISTANCE 3.1483
MOLECULE 1
ATOMS 2 3
&END DISTANCE
&DISTANCE
DISTANCE 3.1483
MOLECULE 1
ATOMS 2 4
&END DISTANCE
&DISTANCE
DISTANCE 3.1483
MOLECULE 1
ATOMS 3 4
&END DISTANCE
&END INTERNALS
&END CONSTRAINT
&TOPOLOGY
COORD_FILE_NAME ../sample_pdb/NH3.pdb
COORDINATE PDB
NHCOPT MOLECULE
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL LOW
PROGRAM FIST
PROJECT NH3
RUN_TYPE MD
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVT
STEPS 5
TIMESTEP 2.5
TEMPERATURE 298
RESTART INIT
&NOSE
LENGTH 1
YOSHIDA 3
TIMECON 500
MTS 2
&END NOSE
&END MD
&END MOTION

153
tests/Fist/regtest/nh3_dist_npt.inp
View file

@ -1,63 +1,92 @@
&CP2K
PROGRAM FIST
PROJECT NH3
IOLEVEL 1
FFTLIB FFTSG
RUN_TYPE MD
&END
&PRINT LOW
no_atomic_coordinates
&END
&MD
ensemble: npt_i ensemble type (nve,nvt,npt_i,npt_f)
steps: 5 total number of steps
timestep: 2.5 fs time step [fs]
temperature: 298 temperature [K]
restart: init start type (init,pos,posvel)
constraints on
nose_parameter: &
length: 1 &
Yoshida: 3 &
timecon: 500 fs &
mts: 2
print files 10
print screen 1
&END
&TOPOLOGY
COORDINATE PDB
COORD_FILE_NAME ../sample_pdb/NH3.pdb
NHCOPT MOLECULE
&END
&EWALD
units angstrom
ewald_type ewald
ewald_param .5 21 4
&END
&CONSTRAINTS
dist add 1 1 2 1.9275
dist add 1 1 3 1.9275
dist add 1 1 4 1.9275
dist add 1 2 3 3.1483
dist add 1 2 4 3.1483
dist add 1 3 4 3.1483
&END
&FORCE_FIELD
RCUT_NB 6.9
charges
NH3 -1.14
HC 0.38
end
PARMFILE CHM charmm.pot
&END
&CELL
UNIT ANGSTROM
ABC 13.858 13.858 13.858
&END
&FORCE_EVAL
&MM
&FORCEFIELD
rcut_nb 6.9
parmfile charmm.pot
parmtype CHM
&CHARGE
ATOM NH3
CHARGE -1.14
&END CHARGE
&CHARGE
ATOM HC
CHARGE 0.38
&END CHARGE
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE ewald
ALPHA .5
GMAX 21
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 13.858 13.858 13.858
UNIT ANGSTROM
&END CELL
&CONSTRAINT
&INTERNALS
&DISTANCE
DISTANCE 1.9275
MOLECULE 1
ATOMS 1 2
&END DISTANCE
&DISTANCE
DISTANCE 1.9275
MOLECULE 1
ATOMS 1 3
&END DISTANCE
&DISTANCE
DISTANCE 1.9275
MOLECULE 1
ATOMS 1 4
&END DISTANCE
&DISTANCE
DISTANCE 3.1483
MOLECULE 1
ATOMS 2 3
&END DISTANCE
&DISTANCE
DISTANCE 3.1483
MOLECULE 1
ATOMS 2 4
&END DISTANCE
&DISTANCE
DISTANCE 3.1483
MOLECULE 1
ATOMS 3 4
&END DISTANCE
&END INTERNALS
&END CONSTRAINT
&TOPOLOGY
COORD_FILE_NAME ../sample_pdb/NH3.pdb
COORDINATE PDB
NHCOPT MOLECULE
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL LOW
PROGRAM FIST
PROJECT NH3
RUN_TYPE MD
&END GLOBAL
&MOTION
&MD
ENSEMBLE NPT_I
STEPS 5
TIMESTEP 2.5
TEMPERATURE 298
RESTART INIT
&NOSE
LENGTH 1
YOSHIDA 3
TIMECON 500
MTS 2
&END NOSE
&END MD
&END MOTION

80
tests/Fist/regtest/pot_bend.inp
View file

@ -1,39 +1,43 @@
&CP2K
PROGRAM FIST
PROJECT pot_bend
IOLEVEL 1
FFTLIB FFTW
RUN_TYPE md
&END
&MD
ensemble: nve ensemble type (nve,nvt,npt_i,npt_f)
steps: 1 total number of steps
timestep: 0.5 fs time step [fs]
temperature: 298 temperature [K]
restart: init start type (init,pos,posvel)
constraints on
print files 2
print screen 1
&END
&TOPOLOGY
coord_file ../sample_pdb/butane.pdb
coordinate pdb
CHARGE_O
&END
&EWALD
units angstrom
ewald_type spme
ewald_param .44 24 6
&END
&FORCE_FIELD
PARMFILE CHM pot_bend.pot
&END
&CELL
UNIT ANGSTROM
ABC 24.955 24.955 24.955
&END
&FORCE_EVAL
&MM
&FORCEFIELD
parmfile pot_bend.pot
parmtype CHM
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE spme
ALPHA .44
GMAX 24
O_SPLINE 6
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 24.955 24.955 24.955
UNIT ANGSTROM
&END CELL
&TOPOLOGY
CHARGE_O
COORD_FILE ../sample_pdb/butane.pdb
COORDINATE pdb
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROGRAM FIST
PROJECT pot_bend
RUN_TYPE md
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 1
TIMESTEP 0.5
TEMPERATURE 298
RESTART INIT
&END MD
&END MOTION

80
tests/Fist/regtest/pot_bond.inp
View file

@ -1,39 +1,43 @@
&CP2K
PROGRAM FIST
PROJECT pot_bond
IOLEVEL 1
FFTLIB FFTW
RUN_TYPE md
&END
&MD
ensemble: nve ensemble type (nve,nvt,npt_i,npt_f)
steps: 1 total number of steps
timestep: 0.5 fs time step [fs]
temperature: 298 temperature [K]
restart: init start type (init,pos,posvel)
constraints on
print files 2
print screen 1
&END
&TOPOLOGY
coord_file ../sample_pdb/butane.pdb
coordinate pdb
CHARGE_O
&END
&EWALD
units angstrom
ewald_type spme
ewald_param .44 24 6
&END
&FORCE_FIELD
PARMFILE CHM pot_bond.pot
&END
&CELL
UNIT ANGSTROM
ABC 24.955 24.955 24.955
&END
&FORCE_EVAL
&MM
&FORCEFIELD
parmfile pot_bond.pot
parmtype CHM
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE spme
ALPHA .44
GMAX 24
O_SPLINE 6
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 24.955 24.955 24.955
UNIT ANGSTROM
&END CELL
&TOPOLOGY
CHARGE_O
COORD_FILE ../sample_pdb/butane.pdb
COORDINATE pdb
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROGRAM FIST
PROJECT pot_bond
RUN_TYPE md
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 1
TIMESTEP 0.5
TEMPERATURE 298
RESTART INIT
&END MD
&END MOTION

80
tests/Fist/regtest/pot_onfo.inp
View file

@ -1,39 +1,43 @@
&CP2K
PROGRAM FIST
PROJECT pot_onfo
IOLEVEL 1
FFTLIB FFTW
RUN_TYPE md
&END
&MD
ensemble: nve ensemble type (nve,nvt,npt_i,npt_f)
steps: 1 total number of steps
timestep: 0.5 fs time step [fs]
temperature: 298 temperature [K]
restart: init start type (init,pos,posvel)
constraints on
print files 2
print screen 1
&END
&TOPOLOGY
coord_file ../sample_pdb/butane.pdb
coordinate pdb
CHARGE_O
&END
&EWALD
units angstrom
ewald_type spme
ewald_param .44 24 6
&END
&FORCE_FIELD
PARMFILE CHM pot_onfo.pot
&END
&CELL
UNIT ANGSTROM
ABC 24.955 24.955 24.955
&END
&FORCE_EVAL
&MM
&FORCEFIELD
parmfile pot_onfo.pot
parmtype CHM
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE spme
ALPHA .44
GMAX 24
O_SPLINE 6
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 24.955 24.955 24.955
UNIT ANGSTROM
&END CELL
&TOPOLOGY
CHARGE_O
COORD_FILE ../sample_pdb/butane.pdb
COORDINATE pdb
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROGRAM FIST
PROJECT pot_onfo
RUN_TYPE md
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 1
TIMESTEP 0.5
TEMPERATURE 298
RESTART INIT
&END MD
&END MOTION

82
tests/Fist/regtest/pot_onfo_elec.inp
View file

@ -1,40 +1,44 @@
&CP2K
PROGRAM FIST
PROJECT pot_onfo
IOLEVEL 1
FFTLIB FFTW
RUN_TYPE md
&END
&MD
ensemble: nve ensemble type (nve,nvt,npt_i,npt_f)
steps: 1 total number of steps
timestep: 0.5 fs time step [fs]
temperature: 298 temperature [K]
restart: init start type (init,pos,posvel)
constraints on
print files 2
print screen 1
&END
&TOPOLOGY
coord_file ../sample_pdb/butane.pdb
coordinate pdb
CHARGE_O
&END
&EWALD
units angstrom
ewald_type spme
ewald_param .44 24 6
&END
&FORCE_FIELD
PARMFILE CHM pot_onfo.pot
EI_SCALE 1.0
&END
&CELL
UNIT ANGSTROM
ABC 24.955 24.955 24.955
&END
&FORCE_EVAL
&MM
&FORCEFIELD
parmfile pot_onfo.pot
parmtype CHM
ei_scale14 1.0
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE spme
ALPHA .44
GMAX 24
O_SPLINE 6
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 24.955 24.955 24.955
UNIT ANGSTROM
&END CELL
&TOPOLOGY
CHARGE_O
COORD_FILE ../sample_pdb/butane.pdb
COORDINATE pdb
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROGRAM FIST
PROJECT pot_onfo
RUN_TYPE md
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 1
TIMESTEP 0.5
TEMPERATURE 298
RESTART INIT
&END MD
&END MOTION

80
tests/Fist/regtest/pot_tor.inp
View file

@ -1,39 +1,43 @@
&CP2K
PROGRAM FIST
PROJECT pot_tor
IOLEVEL 1
FFTLIB FFTW
RUN_TYPE md
&END
&MD
ensemble: nve ensemble type (nve,nvt,npt_i,npt_f)
steps: 1 total number of steps
timestep: 0.5 fs time step [fs]
temperature: 298 temperature [K]
restart: init start type (init,pos,posvel)
constraints on
print files 2
print screen 1
&END
&TOPOLOGY
coord_file ../sample_pdb/butane.pdb
coordinate pdb
CHARGE_O
&END
&EWALD
units angstrom
ewald_type spme
ewald_param .44 24 6
&END
&FORCE_FIELD
PARMFILE CHM pot_tor.pot
&END
&CELL
UNIT ANGSTROM
ABC 24.955 24.955 24.955
&END
&FORCE_EVAL
&MM
&FORCEFIELD
parmfile pot_tor.pot
parmtype CHM
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE spme
ALPHA .44
GMAX 24
O_SPLINE 6
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 24.955 24.955 24.955
UNIT ANGSTROM
&END CELL
&TOPOLOGY
CHARGE_O
COORD_FILE ../sample_pdb/butane.pdb
COORDINATE pdb
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROGRAM FIST
PROJECT pot_tor
RUN_TYPE md
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 1
TIMESTEP 0.5
TEMPERATURE 298
RESTART INIT
&END MD
&END MOTION

80
tests/Fist/regtest/pot_ub.inp
View file

@ -1,39 +1,43 @@
&CP2K
PROGRAM FIST
PROJECT pot_ub
IOLEVEL 1
FFTLIB FFTW
RUN_TYPE md
&END
&MD
ensemble: nve ensemble type (nve,nvt,npt_i,npt_f)
steps: 1 total number of steps
timestep: 0.5 fs time step [fs]
temperature: 298 temperature [K]
restart: init start type (init,pos,posvel)
constraints on
print files 2
print screen 1
&END
&TOPOLOGY
coord_file ../sample_pdb/butane.pdb
coordinate pdb
CHARGE_O
&END
&EWALD
units angstrom
ewald_type spme
ewald_param .44 24 6
&END
&FORCE_FIELD
PARMFILE CHM pot_ub.pot
&END
&CELL
UNIT ANGSTROM
ABC 24.955 24.955 24.955
&END
&FORCE_EVAL
&MM
&FORCEFIELD
parmfile pot_ub.pot
parmtype CHM
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE spme
ALPHA .44
GMAX 24
O_SPLINE 6
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 24.955 24.955 24.955
UNIT ANGSTROM
&END CELL
&TOPOLOGY
CHARGE_O
COORD_FILE ../sample_pdb/butane.pdb
COORDINATE pdb
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROGRAM FIST
PROJECT pot_ub
RUN_TYPE md
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 1
TIMESTEP 0.5
TEMPERATURE 298
RESTART INIT
&END MD
&END MOTION

127
tests/Fist/regtest/silicon_cluster.inp
View file

@ -1,46 +1,83 @@
&CP2K
PROGRAM FIST
PROJECT res_silica
IOLEVEL 1
FFTLIB FFTSG
RUN_TYPE GEO_OPT
&END
&GEOOPT
OPTIMIZER BFGS
MAX_ITER 1
&END
&PRINT MEDIUM
&END
&TOPOLOGY
FORCEFIELD ON
COORDINATE PDB
CONNECTIVITY PSF
COORD_FILE silicon_cluster.pdb
CONN_FILE silicon_cluster.psf
&END
&EWALD
units angstrom
ewald_type ewald
ewald_param .44 21 6
&END
&FORCE_FIELD
nonbonded
WILLIAMS SI O 208920748.3395 4.87318 1549614.30961 36.0
WILLIAMS SI H 0.0 0.0 0.0 36.0
WILLIAMS SI SI 0.0 0.0 0.0 36.0
WILLIAMS O H 1350000.7166855 3.24430 1450.53575 36.0
WILLIAMS O O 16115719.1363 2.76000 2030750.05696 36.0
WILLIAMS H H 0.0 0.0 0.0 36.0
end
&END
&CELL
UNIT ANGSTROM
ABC 11.24 10.80 8.40
&END
&FORCE_EVAL
&MM
&FORCEFIELD
&NONBONDED
&WILLIAMS
atom SI O
A 208920748.3395
B 4.87318
C 1549614.30961
RCUT 36.0
&END WILLIAMS
&WILLIAMS
atom SI H
A 0.0
B 0.0
C 0.0
RCUT 36.0
&END WILLIAMS
&WILLIAMS
atom SI SI
A 0.0
B 0.0
C 0.0
RCUT 36.0
&END WILLIAMS
&WILLIAMS
atom O H
A 1350000.7166855
B 3.24430
C 1450.53575
RCUT 36.0
&END WILLIAMS
&WILLIAMS
atom O O
A 16115719.1363
B 2.76000
C 2030750.05696
RCUT 36.0
&END WILLIAMS
&WILLIAMS
atom H H
A 0.0
B 0.0
C 0.0
RCUT 36.0
&END WILLIAMS
&END NONBONDED
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE ewald
ALPHA .44
GMAX 21
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 11.24 10.80 8.40
UNIT ANGSTROM
&END CELL
&TOPOLOGY
CONN_FILE silicon_cluster.psf
CONNECTIVITY PSF
COORD_FILE silicon_cluster.pdb
COORDINATE PDB
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL MEDIUM
PROGRAM FIST
PROJECT res_silica
RUN_TYPE GEO_OPT
&END GLOBAL
&MOTION
&GEOOPT
MAX_ITER 1
OPTIMIZER BFGS
&END GEOOPT
&END MOTION

147
tests/Fist/regtest/silicon_cluster_2.inp
View file

@ -1,57 +1,92 @@
&CP2K
PROGRAM FIST
PROJECT res_silica
IOLEVEL 1
FFTLIB FFTSG
RUN_TYPE MD
&END
&MD
ensemble: nve ensemble type (nve,nvt,npt_i,npt_f)
steps: 5 total number of steps
timestep: 0.5 fs time step [fs]
temperature: 298 temperature [K]
restart: init start type (init,pos,posvel)
nose_parameter: &
length: 3 &
Yoshida: 3 &
timecon: 1000 fs &
mts: 2
print files 2
print screen 1
&END
&PRINT MEDIUM
&END
&TOPOLOGY
FORCEFIELD ON
COORDINATE PDB
CONNECTIVITY PSF
COORD_FILE silicon_cluster.pdb
CONN_FILE silicon_cluster.psf
&END
&EWALD
units angstrom
ewald_type ewald
ewald_param .44 21 6
&END
&FORCE_FIELD
nonbonded
WILLIAMS SI O 208920748.3395 4.87318 1549614.30961 36.0
WILLIAMS SI H 0.0 0.0 0.0 36.0
WILLIAMS SI SI 0.0 0.0 0.0 36.0
WILLIAMS O H 1350000.7166855 3.24430 1450.53575 36.0
WILLIAMS O O 16115719.1363 2.76000 2030750.05696 36.0
WILLIAMS H H 0.0 0.0 0.0 36.0
end
&END
&CELL
UNIT ANGSTROM
ABC 11.24 10.80 8.40
&END
&FORCE_EVAL
&MM
&FORCEFIELD
&NONBONDED
&WILLIAMS
atom SI O
A 208920748.3395
B 4.87318
C 1549614.30961
RCUT 36.0
&END WILLIAMS
&WILLIAMS
atom SI H
A 0.0
B 0.0
C 0.0
RCUT 36.0
&END WILLIAMS
&WILLIAMS
atom SI SI
A 0.0
B 0.0
C 0.0
RCUT 36.0
&END WILLIAMS
&WILLIAMS
atom O H
A 1350000.7166855
B 3.24430
C 1450.53575
RCUT 36.0
&END WILLIAMS
&WILLIAMS
atom O O
A 16115719.1363
B 2.76000
C 2030750.05696
RCUT 36.0
&END WILLIAMS
&WILLIAMS
atom H H
A 0.0
B 0.0
C 0.0
RCUT 36.0
&END WILLIAMS
&END NONBONDED
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE ewald
ALPHA .44
GMAX 21
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 11.24 10.80 8.40
UNIT ANGSTROM
&END CELL
&TOPOLOGY
CONN_FILE silicon_cluster.psf
CONNECTIVITY PSF
COORD_FILE silicon_cluster.pdb
COORDINATE PDB
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL MEDIUM
PROGRAM FIST
PROJECT res_silica
RUN_TYPE MD
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 5
TIMESTEP 0.5
TEMPERATURE 298
RESTART INIT
&NOSE
LENGTH 3
YOSHIDA 3
TIMECON 1000
MTS 2
&END NOSE
&END MD
&END MOTION

103
tests/Fist/regtest/water_1.inp
View file

@ -1,49 +1,56 @@
&CP2K
PROGRAM FIST
PROJECT water_1
IOLEVEL 1
FFTLIB FFTW
RUN_TYPE md
&END
&MD
ensemble: nve ensemble type (nve,nvt,npt_i,npt_f)
steps: 100 total number of steps
timestep: 2.5 fs time step [fs]
temperature: 298 temperature [K]
restart: init start type (init,pos,posvel)
constraints on
nose_parameter: &
length: 3 &
Yoshida: 3 &
timecon: 1000 fs &
mts: 2
print files 2
print screen 1
&END
&TOPOLOGY
coord_file ../sample_pdb/water_1.pdb
coordinate pdb
&END
&EWALD
units angstrom
ewald_type spme
ewald_param .44 24 6
&END
&FORCE_FIELD
PARMFILE CHM ../sample_pot/water.pot
CHARGES
OT -0.8476
HT 0.4238
END CHARGE
&END
FIXME CHECK CHARGE
&CELL
UNIT ANGSTROM
ABC 24.955 24.955 24.955
&END
&FORCE_EVAL
&MM
&FORCEFIELD
parmfile ../sample_pot/water.pot
parmtype CHM
&CHARGE
ATOM OT
CHARGE -0.8476
&END CHARGE
&CHARGE
ATOM HT
CHARGE 0.4238
&END CHARGE
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE spme
ALPHA .44
GMAX 24
O_SPLINE 6
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 24.955 24.955 24.955
UNIT ANGSTROM
&END CELL
&TOPOLOGY
COORD_FILE ../sample_pdb/water_1.pdb
COORDINATE pdb
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROGRAM FIST
PROJECT water_1
RUN_TYPE md
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 100
TIMESTEP 2.5
TEMPERATURE 298
RESTART INIT
&NOSE
LENGTH 3
YOSHIDA 3
TIMECON 1000
MTS 2
&END NOSE
&END MD
&END MOTION

103
tests/Fist/regtest/water_1_res_1.inp
View file

@ -1,49 +1,56 @@
&CP2K
PROGRAM FIST
PROJECT water_1
IOLEVEL 1
FFTLIB FFTW
RUN_TYPE md
&END
&MD
ensemble: nve ensemble type (nve,nvt,npt_i,npt_f)
steps: 10 total number of steps
timestep: 2.5 fs time step [fs]
temperature: 298 temperature [K]
restart: pos start type (init,pos,posvel)
constraints on
nose_parameter: &
length: 3 &
Yoshida: 3 &
timecon: 1000 fs &
mts: 2
print files 2
print screen 1
&END
&TOPOLOGY
coord_file ../sample_pdb/water_1.pdb
coordinate pdb
&END
&EWALD
units angstrom
ewald_type spme
ewald_param .44 24 6
&END
&FORCE_FIELD
PARMFILE CHM ../sample_pot/water.pot
CHARGES
OT -0.8476
HT 0.4238
END CHARGE
&END
FIXME CHECK CHARGE
&CELL
UNIT ANGSTROM
ABC 24.955 24.955 24.955
&END
&FORCE_EVAL
&MM
&FORCEFIELD
parmfile ../sample_pot/water.pot
parmtype CHM
&CHARGE
ATOM OT
CHARGE -0.8476
&END CHARGE
&CHARGE
ATOM HT
CHARGE 0.4238
&END CHARGE
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE spme
ALPHA .44
GMAX 24
O_SPLINE 6
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 24.955 24.955 24.955
UNIT ANGSTROM
&END CELL
&TOPOLOGY
COORD_FILE ../sample_pdb/water_1.pdb
COORDINATE pdb
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROGRAM FIST
PROJECT water_1
RUN_TYPE md
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 10
TIMESTEP 2.5
TEMPERATURE 298
RESTART POS
&NOSE
LENGTH 3
YOSHIDA 3
TIMECON 1000
MTS 2
&END NOSE
&END MD
&END MOTION

103
tests/Fist/regtest/water_1_res_2.inp
View file

@ -1,49 +1,56 @@
&CP2K
PROGRAM FIST
PROJECT water_1
IOLEVEL 1
FFTLIB FFTW
RUN_TYPE md
&END
&MD
ensemble: nve ensemble type (nve,nvt,npt_i,npt_f)
steps: 10 total number of steps
timestep: 2.5 fs time step [fs]
temperature: 298 temperature [K]
restart: posvel start type (init,pos,posvel)
constraints on
nose_parameter: &
length: 3 &
Yoshida: 3 &
timecon: 1000 fs &
mts: 2
print files 2
print screen 1
&END
&TOPOLOGY
coord_file ../sample_pdb/water_1.pdb
coordinate pdb
&END
&EWALD
units angstrom
ewald_type spme
ewald_param .44 24 6
&END
&FORCE_FIELD
PARMFILE CHM ../sample_pot/water.pot
CHARGES
OT -0.8476
HT 0.4238
END CHARGE
&END
FIXME CHECK CHARGE
&CELL
UNIT ANGSTROM
ABC 24.955 24.955 24.955
&END
&FORCE_EVAL
&MM
&FORCEFIELD
parmfile ../sample_pot/water.pot
parmtype CHM
&CHARGE
ATOM OT
CHARGE -0.8476
&END CHARGE
&CHARGE
ATOM HT
CHARGE 0.4238
&END CHARGE
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE spme
ALPHA .44
GMAX 24
O_SPLINE 6
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 24.955 24.955 24.955
UNIT ANGSTROM
&END CELL
&TOPOLOGY
COORD_FILE ../sample_pdb/water_1.pdb
COORDINATE pdb
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROGRAM FIST
PROJECT water_1
RUN_TYPE md
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 10
TIMESTEP 2.5
TEMPERATURE 298
RESTART POSVEL
&NOSE
LENGTH 3
YOSHIDA 3
TIMECON 1000
MTS 2
&END NOSE
&END MD
&END MOTION

103
tests/Fist/regtest/water_1_res_3.inp
View file

@ -1,49 +1,56 @@
&CP2K
PROGRAM FIST
PROJECT water_1
IOLEVEL 1
FFTLIB FFTW
RUN_TYPE md
&END
&MD
ensemble: nve ensemble type (nve,nvt,npt_i,npt_f)
steps: 10 total number of steps
timestep: 2.5 fs time step [fs]
temperature: 298 temperature [K]
restart: all start type (init,pos,posvel)
constraints on
nose_parameter: &
length: 3 &
Yoshida: 3 &
timecon: 1000 fs &
mts: 2
print files 2
print screen 1
&END
&TOPOLOGY
coord_file ../sample_pdb/water_1.pdb
coordinate pdb
&END
&EWALD
units angstrom
ewald_type spme
ewald_param .44 24 6
&END
&FORCE_FIELD
PARMFILE CHM ../sample_pot/water.pot
CHARGES
OT -0.8476
HT 0.4238
END CHARGE
&END
FIXME CHECK CHARGE
&CELL
UNIT ANGSTROM
ABC 24.955 24.955 24.955
&END
&FORCE_EVAL
&MM
&FORCEFIELD
parmfile ../sample_pot/water.pot
parmtype CHM
&CHARGE
ATOM OT
CHARGE -0.8476
&END CHARGE
&CHARGE
ATOM HT
CHARGE 0.4238
&END CHARGE
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE spme
ALPHA .44
GMAX 24
O_SPLINE 6
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 24.955 24.955 24.955
UNIT ANGSTROM
&END CELL
&TOPOLOGY
COORD_FILE ../sample_pdb/water_1.pdb
COORDINATE pdb
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROGRAM FIST
PROJECT water_1
RUN_TYPE md
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 10
TIMESTEP 2.5
TEMPERATURE 298
RESTART ALL
&NOSE
LENGTH 3
YOSHIDA 3
TIMECON 1000
MTS 2
&END NOSE
&END MD
&END MOTION

102
tests/Fist/regtest/water_2.inp
View file

@ -1,48 +1,56 @@
&CP2K
PROGRAM FIST
PROJECT water_2
IOLEVEL 1
FFTLIB FFTW
RUN_TYPE md
&END
&MD
ensemble: nve ensemble type (nve,nvt,npt_i,npt_f)
steps: 100 total number of steps
timestep: 2.5 fs time step [fs]
temperature: 298 temperature [K]
restart: init start type (init,pos,posvel)
constraints on
nose_parameter: &
length: 3 &
Yoshida: 3 &
timecon: 1000 fs &
mts: 2
print files 2
print screen 1
&END
&TOPOLOGY
coord_file ../sample_pdb/water_2.pdb
coordinate pdb
&END
&EWALD
units angstrom
ewald_type spme
ewald_param .44 24 6
&END
&FORCE_FIELD
PARMFILE CHM ../sample_pot/water.pot
CHARGES
OT -0.8476
HT 0.4238
END CHARGE
&END
&CELL
UNIT ANGSTROM
ABC 24.955 24.955 24.955
&END
&FORCE_EVAL
&MM
&FORCEFIELD
parmfile ../sample_pot/water.pot
parmtype CHM
&CHARGE
ATOM OT
CHARGE -0.8476
&END CHARGE
&CHARGE
ATOM HT
CHARGE 0.4238
&END CHARGE
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE spme
ALPHA .44
GMAX 24
O_SPLINE 6
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 24.955 24.955 24.955
UNIT ANGSTROM
&END CELL
&TOPOLOGY
COORD_FILE ../sample_pdb/water_2.pdb
COORDINATE pdb
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROGRAM FIST
PROJECT water_2
RUN_TYPE md
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 100
TIMESTEP 2.5
TEMPERATURE 298
RESTART INIT
&NOSE
LENGTH 3
YOSHIDA 3
TIMECON 1000
MTS 2
&END NOSE
&END MD
&END MOTION

102
tests/Fist/regtest/water_3.inp
View file

@ -1,49 +1,55 @@
&CP2K
PROGRAM FIST
PROJECT water_1
IOLEVEL 1
FFTLIB FFTSG
RUN_TYPE MD
&END
&MD
ensemble: nve ensemble type (nve,nvt,npt_i,npt_f)
steps: 10 total number of steps
timestep: 2.5 fs time step [fs]
temperature: 298 temperature [K]
restart: init start type (init,pos,posvel)
constraints on
nose_parameter: &
length: 3 &
Yoshida: 3 &
timecon: 1000 fs &
mts: 2
print files 2
print screen 1
&END
&TOPOLOGY
coord_file ../sample_pdb/water_2.pdb
coordinate pdb
&END
&EWALD
units angstrom
ewald_type pme
ewald_param .44 25
&END
&FORCE_FIELD
PARMFILE CHM ../sample_pot/water.pot
CHARGES
OT -0.8476
HT 0.4238
END CHARGE
&END
&CELL
UNIT ANGSTROM
ABC 24.955 24.955 24.955
&END
&FORCE_EVAL
&MM
&FORCEFIELD
parmfile ../sample_pot/water.pot
parmtype CHM
&CHARGE
ATOM OT
CHARGE -0.8476
&END CHARGE
&CHARGE
ATOM HT
CHARGE 0.4238
&END CHARGE
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE pme
ALPHA .44
NS_MAX 25
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 24.955 24.955 24.955
UNIT ANGSTROM
&END CELL
&TOPOLOGY
COORD_FILE ../sample_pdb/water_2.pdb
COORDINATE pdb
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PROGRAM FIST
PROJECT water_1
RUN_TYPE MD
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 10
TIMESTEP 2.5
TEMPERATURE 298
RESTART INIT
&NOSE
LENGTH 3
YOSHIDA 3
TIMECON 1000
MTS 2
&END NOSE
&END MD
&END MOTION

127
tests/Fist/regtest/water_3_dist.inp
View file

@ -1,55 +1,74 @@
&CP2K
PROGRAM FIST
PROJECT water_3
IOLEVEL 1
FFTLIB FFTSG
RUN_TYPE MD
&END
&MD
ensemble: nve ensemble type (nve,nvt,npt_i,npt_f)
steps: 10 total number of steps
timestep: 2.5 fs time step [fs]
temperature: 298 temperature [K]
restart: init start type (init,pos,posvel)
constraints on
nose_parameter: &
length: 3 &
Yoshida: 3 &
timecon: 1000 fs &
mts: 2
print files 2
print screen 1
&END
&TOPOLOGY
coord_file ../sample_pdb/water_2.pdb
coordinate pdb
&END
&EWALD
units angstrom
ewald_type pme
ewald_param .44 25
&END
&CONSTRAINTS
dist add 1 1 2 1.8897268
dist add 1 1 3 1.8897268
dist add 1 2 3 3.0859239
&END
&FORCE_FIELD
PARMFILE CHM ../sample_pot/water.pot
CHARGES
OT -0.8476
HT 0.4238
END CHARGE
&END
&CELL
UNIT ANGSTROM
ABC 24.955 24.955 24.955
&END
&FORCE_EVAL
&MM
&FORCEFIELD
parmfile ../sample_pot/water.pot
parmtype CHM
&CHARGE
ATOM OT
CHARGE -0.8476
&END CHARGE
&CHARGE
ATOM HT
CHARGE 0.4238
&END CHARGE
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE pme
ALPHA .44
NS_MAX 25
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 24.955 24.955 24.955
UNIT ANGSTROM
&END CELL
&CONSTRAINT
&INTERNALS
&DISTANCE
DISTANCE 1.8897268
MOLECULE 1
ATOMS 1 2
&END DISTANCE
&DISTANCE
DISTANCE 1.8897268
MOLECULE 1
ATOMS 1 3
&END DISTANCE
&DISTANCE
DISTANCE 3.0859239
MOLECULE 1
ATOMS 2 3
&END DISTANCE
&END INTERNALS
&END CONSTRAINT
&TOPOLOGY
COORD_FILE ../sample_pdb/water_2.pdb
COORDINATE pdb
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PROGRAM FIST
PROJECT water_3
RUN_TYPE MD
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 10
TIMESTEP 2.5
TEMPERATURE 298
RESTART INIT
&NOSE
LENGTH 3
YOSHIDA 3
TIMECON 1000
MTS 2
&END NOSE
&END MD
&END MOTION

113
tests/Fist/regtest/water_3_g3x3.inp
View file

@ -1,53 +1,62 @@
&CP2K
PROGRAM FIST
PROJECT water_3
IOLEVEL 1
FFTLIB FFTSG
RUN_TYPE MD
&END
&MD
ensemble: nve ensemble type (nve,nvt,npt_i,npt_f)
steps: 10 total number of steps
timestep: 2.5 fs time step [fs]
temperature: 298 temperature [K]
restart: init start type (init,pos,posvel)
constraints on
nose_parameter: &
length: 3 &
Yoshida: 3 &
timecon: 1000 fs &
mts: 2
print files 2
print screen 1
&END
&TOPOLOGY
coord_file ../sample_pdb/water_2.pdb
coordinate pdb
&END
&EWALD
units angstrom
ewald_type pme
ewald_param .44 25
&END
&CONSTRAINTS
g3x3 add 1 1 2 3 1.8897268 1.8897268 3.0859239
&END
&FORCE_FIELD
PARMFILE CHM ../sample_pot/water.pot
CHARGES
OT -0.8476
HT 0.4238
END CHARGE
&END
&CELL
UNIT ANGSTROM
ABC 24.955 24.955 24.955
&END
&FORCE_EVAL
&MM
&FORCEFIELD
parmfile ../sample_pot/water.pot
parmtype CHM
&CHARGE
ATOM OT
CHARGE -0.8476
&END CHARGE
&CHARGE
ATOM HT
CHARGE 0.4238
&END CHARGE
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE pme
ALPHA .44
NS_MAX 25
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 24.955 24.955 24.955
UNIT ANGSTROM
&END CELL
&CONSTRAINT
&G3X3
DISTANCES 1.8897268 1.8897268 3.0859239
MOLECULE 1
ATOMS 1 2 3
&END G3X3
&END CONSTRAINT
&TOPOLOGY
COORD_FILE ../sample_pdb/water_2.pdb
COORDINATE pdb
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PROGRAM FIST
PROJECT water_3
RUN_TYPE MD
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 10
TIMESTEP 2.5
TEMPERATURE 298
RESTART INIT
&NOSE
LENGTH 3
YOSHIDA 3
TIMECON 1000
MTS 2
&END NOSE
&END MD
&END MOTION

161
tests/Fist/regtest/water_IPBV.inp
View file

@ -1,71 +1,92 @@
&CP2K
PROGRAM FIST
PROJECT IPBV
IOLEVEL 1
FFTLIB FFTW
RUN_TYPE MD
&END
&MD
ensemble: npt_i ensemble type (nve,nvt,npt_i,npt_f)
steps: 3 total number of steps
timestep: 2.5 fs time step [fs]
temperature: 298 temperature [K]
restart: init start type (init,pos,posvel)
constraints on
nose_parameter: &
length: 3 &
Yoshida: 3 &
timecon: 1000 fs &
mts: 2
barostat_parameter: &
pressure: 0. &
timecon: 1000 fs
print files 1
print screen 1
&END
&TOPOLOGY
coord_file ipbv.pdb
coordinate pdb
connectivity PSF
CONN_FILE ipbv.psf
NHCOPT MOLECULE
&END
&EWALD
units angstrom
ewald_type spme
ewald_param .44 25 4
&END
&CONSTRAINTS
g3x3 add 1 1 2 3 1.87366 1.87366 2.982877
&END
&FORCE_FIELD
charges
O -0.7699784
H 0.3849892
end
bonds
harmonic O H 0.0 0.0
end
bends
harmonic H O H 0. 1.8
end
nonbonded
IPBV O O 7.8
IPBV H O 7.8
IPBV H H 7.8
end
&END
&CELL
UNIT ANGSTROM
ABC 24.955 24.955 24.955
&END
&PRINT
no_atomic_coordinates
&END
&FORCE_EVAL
&MM
&FORCEFIELD
&BEND
ATOMS H O H
K 0.
THETA0 1.8
&END BEND
&BOND
ATOMS O H
K 0.0
R0 0.0
&END BOND
&CHARGE
ATOM O
CHARGE -0.7699784
&END CHARGE
&CHARGE
ATOM H
CHARGE 0.3849892
&END CHARGE
&NONBONDED
&IPBV
atom O O
RCUT 7.8
&END IPBV
&IPBV
atom H O
RCUT 7.8
&END IPBV
&IPBV
atom H H
RCUT 7.8
&END IPBV
&END NONBONDED
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE spme
ALPHA .44
GMAX 25
O_SPLINE 4
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 24.955 24.955 24.955
UNIT ANGSTROM
&END CELL
&CONSTRAINT
&G3X3
DISTANCES 1.87366 1.87366 2.982877
MOLECULE 1
ATOMS 1 2 3
&END G3X3
&END CONSTRAINT
&TOPOLOGY
CONN_FILE ipbv.psf
CONNECTIVITY PSF
COORD_FILE ipbv.pdb
COORDINATE pdb
NHCOPT MOLECULE
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROGRAM FIST
PROJECT IPBV
RUN_TYPE MD
&END GLOBAL
&MOTION
&MD
ENSEMBLE NPT_I
STEPS 3
TIMESTEP 2.5
TEMPERATURE 298
RESTART INIT
&BAROSTAT
PRESSURE 0.
TIMECON 1000
&END BAROSTAT
&NOSE
LENGTH 3
YOSHIDA 3
TIMECON 1000
MTS 2
&END NOSE
&END MD
&END MOTION

145
tests/Fist/regtest/water_IPBV_flex.inp
View file

@ -1,63 +1,84 @@
&CP2K
PROGRAM FIST
PROJECT IPBV
IOLEVEL 1
FFTLIB FFTW
RUN_TYPE MD
&END
&MD
ensemble: npt_i ensemble type (nve,nvt,npt_i,npt_f)
steps: 3 total number of steps
timestep: 0.5 fs time step [fs]
temperature: 298 temperature [K]
restart: init start type (init,pos,posvel)
nose_parameter: &
length: 3 &
Yoshida: 3 &
timecon: 1000 fs &
mts: 2
barostat_parameter: &
pressure: 0. &
timecon: 1000 fs
print files 100
print screen 1
&END
&TOPOLOGY
coord_file ipbv.pdb
coordinate pdb
connectivity PSF
CONN_FILE ipbv_flex.psf
&END
&EWALD
units angstrom
ewald_type spme
ewald_param .44 25 4
&END
&FORCE_FIELD
charges
O -0.7699784
H 0.3849892
end
bonds
QUARTIC O H 0.4015204 0.0 0.0 1.812
QUARTIC H H 0.02384043 -0.0506033 0.0287044 3.0699
end
nonbonded
IPBV O O 7.8
IPBV H O 7.8
IPBV H H 7.8
end
&END
&CELL
UNIT ANGSTROM
ABC 24.955 24.955 24.955
&END
&PRINT
no_atomic_coordinates
&END
&FORCE_EVAL
&MM
&FORCEFIELD
&BOND
ATOMS O H
K 0.4015204
R0 0.0
&END BOND
&BOND
ATOMS H H
K 0.02384043
R0 -0.0506033
&END BOND
&CHARGE
ATOM O
CHARGE -0.7699784
&END CHARGE
&CHARGE
ATOM H
CHARGE 0.3849892
&END CHARGE
&NONBONDED
&IPBV
atom O O
RCUT 7.8
&END IPBV
&IPBV
atom H O
RCUT 7.8
&END IPBV
&IPBV
atom H H
RCUT 7.8
&END IPBV
&END NONBONDED
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE spme
ALPHA .44
GMAX 25
O_SPLINE 4
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 24.955 24.955 24.955
UNIT ANGSTROM
&END CELL
&TOPOLOGY
CONN_FILE ipbv_flex.psf
CONNECTIVITY PSF
COORD_FILE ipbv.pdb
COORDINATE pdb
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROGRAM FIST
PROJECT IPBV
RUN_TYPE MD
&END GLOBAL
&MOTION
&MD
ENSEMBLE NPT_I
STEPS 3
TIMESTEP 0.5
TEMPERATURE 298
RESTART INIT
&BAROSTAT
PRESSURE 0.
TIMECON 1000
&END BAROSTAT
&NOSE
LENGTH 3
YOSHIDA 3
TIMECON 1000
MTS 2
&END NOSE
&END MD
&END MOTION

153
tests/Fist/water.inp
View file

@ -1,68 +1,87 @@
&CP2K
PROGRAM FIST
PROJECT water3
IOLEVEL 1
FFTLIB FFTW
RUN_TYPE md
&END
&MD
ensemble: nve ensemble type (nve,nvt,npt_i,npt_f)
steps: 10 total number of steps
timestep: 2.5 fs time step [fs]
temperature: 298 temperature [K]
restart: init start type (init,pos,posvel)
constraints on
print files 100
print screen 1
&END
&TOPOLOGY
FORCEFIELD ON
&END
&EWALD
units angstrom
ewald_type spme
ewald_param .44 20 6
&END
&FORCE_FIELD
constraints
g3x3 add 1 1 2 3 1.8897268 1.8897268 3.0859239
end constraints
charges
O -0.8476
H 0.4238
end
bonds
harmonic O H 0. 1.8
end
bends
harmonic H O H 0. 1.8
end
nonbonded
LENNARD-JONES O O 78.198 3.166 11.4
LENNARD-JONES O H 0.0 3.6705 11.4
LENNARD-JONES H H 0.0 3.30523 11.4
end
&END
&CELL
UNIT ANGSTROM
ABC 24.955 24.955 24.955
&END
&COORD
O 22.9836691917178939 6.93183557997552668 0.754607553842305823 H2O
H 23.1493887587765457 6.38145839360815526 1.57291188465716791 H2O
H 23.8522379765498265 7.11351376960166615 0.293542155628028989 H2O
O 9.55748115579216773 10.1625527712466361 -12.8321807856825103 H2O
H 9.48825863164111638 10.8031673228011336 -13.5969168437373611 H2O
H 8.66207900403075648 9.75244702889359871 -12.6587787478834102 H2O
O 19.8436465738885985 10.0378451904347870 9.93036518412813862 H2O
H 19.1357369126550836 9.37699136789161081 9.68109397285001450 H2O
H 19.9908902622388958 10.0115791753817565 10.9191166153261410 H2O
&END
&FORCE_EVAL
&MM
&FORCEFIELD
&BEND
ATOMS H O H
K 0.
THETA0 1.8
&END BEND
&BOND
ATOMS O H
K 0.
R0 1.8
&END BOND
&CHARGE
ATOM O
CHARGE -0.8476
&END CHARGE
&CHARGE
ATOM H
CHARGE 0.4238
&END CHARGE
&NONBONDED
&LENNARD-JONES
atom O O
EPSILON 78.198
SIGMA 3.166
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atom O H
EPSILON 0.0
SIGMA 3.6705
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atom H H
EPSILON 0.0
SIGMA 3.30523
RCUT 11.4
&END LENNARD-JONES
&END NONBONDED
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE spme
ALPHA .44
GMAX 20
O_SPLINE 6
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 24.955 24.955 24.955
UNIT ANGSTROM
&END CELL
&COORD
O 22.9836691917178939 6.93183557997552668 0.754607553842305823 H2O
H 23.1493887587765457 6.38145839360815526 1.57291188465716791 H2O
H 23.8522379765498265 7.11351376960166615 0.293542155628028989 H2O
O 9.55748115579216773 10.1625527712466361 -12.8321807856825103 H2O
H 9.48825863164111638 10.8031673228011336 -13.5969168437373611 H2O
H 8.66207900403075648 9.75244702889359871 -12.6587787478834102 H2O
O 19.8436465738885985 10.0378451904347870 9.93036518412813862 H2O
H 19.1357369126550836 9.37699136789161081 9.68109397285001450 H2O
H 19.9908902622388958 10.0115791753817565 10.9191166153261410 H2O
&END COORD
&TOPOLOGY
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROGRAM FIST
PROJECT water3
RUN_TYPE md
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 10
TIMESTEP 2.5
TEMPERATURE 298
RESTART INIT
&END MD
&END MOTION

173
tests/Fist/water3.inp
View file

@ -1,75 +1,100 @@
&CP2K
PROGRAM FIST
PROJECT water3
IOLEVEL 1
FFTLIB FFTSG
RUN_TYPE md
&END
&MD
ensemble: nvt ensemble type (nve,nvt,npt_i,npt_f)
steps: 2 total number of steps
timestep: 2.5 fs time step [fs]
temperature: 298 temperature [K]
restart: init start type (init,pos,posvel)
constraints on
nose_parameter: &
length: 3 &
Yoshida: 3 &
timecon: 1000 fs &
mts: 2
print files 1
print screen 1
&END
&TOPOLOGY
FORCEFIELD ON
NHCOPT MOLECULE
&END
&EWALD
units angstrom
ewald_type ewald
ewald_param .44 21 6
&END
&CONSTRAINTS
g3x3 add 1 1 2 3 1.8897268 1.8897268 3.0859239
&END
&FORCE_FIELD
charges
O -0.8476
H 0.4238
end
bonds
harmonic O H 0. 1.8
end
bends
harmonic H O H 0. 1.8
end
nonbonded
LENNARD-JONES O O 78.198 3.166 11.4
LENNARD-JONES O H 0.0 3.6705 11.4
LENNARD-JONES H H 0.0 3.30523 11.4
end
&END
&CELL
UNIT ANGSTROM
ABC 24.955 24.955 24.955
&END
&COORD
O 22.9836691917178939 6.93183557997552668 0.754607553842305823 H2O
H 23.1493887587765457 6.38145839360815526 1.57291188465716791 H2O
H 23.8522379765498265 7.11351376960166615 0.293542155628028989 H2O
O 9.55748115579216773 10.1625527712466361 -12.8321807856825103 H2O
H 9.48825863164111638 10.8031673228011336 -13.5969168437373611 H2O
H 8.66207900403075648 9.75244702889359871 -12.6587787478834102 H2O
O 19.8436465738885985 10.0378451904347870 9.93036518412813862 H2O
H 19.1357369126550836 9.37699136789161081 9.68109397285001450 H2O
H 19.9908902622388958 10.0115791753817565 10.9191166153261410 H2O
&END
&FORCE_EVAL
&MM
&FORCEFIELD
&BEND
ATOMS H O H
K 0.
THETA0 1.8
&END BEND
&BOND
ATOMS O H
K 0.
R0 1.8
&END BOND
&CHARGE
ATOM O
CHARGE -0.8476
&END CHARGE
&CHARGE
ATOM H
CHARGE 0.4238
&END CHARGE
&NONBONDED
&LENNARD-JONES
atom O O
EPSILON 78.198
SIGMA 3.166
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atom O H
EPSILON 0.0
SIGMA 3.6705
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atom H H
EPSILON 0.0
SIGMA 3.30523
RCUT 11.4
&END LENNARD-JONES
&END NONBONDED
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE ewald
ALPHA .44
GMAX 21
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 24.955 24.955 24.955
UNIT ANGSTROM
&END CELL
&CONSTRAINT
&G3X3
DISTANCES 1.8897268 1.8897268 3.0859239
MOLECULE 1
ATOMS 1 2 3
&END G3X3
&END CONSTRAINT
&COORD
O 22.9836691917178939 6.93183557997552668 0.754607553842305823 H2O
H 23.1493887587765457 6.38145839360815526 1.57291188465716791 H2O
H 23.8522379765498265 7.11351376960166615 0.293542155628028989 H2O
O 9.55748115579216773 10.1625527712466361 -12.8321807856825103 H2O
H 9.48825863164111638 10.8031673228011336 -13.5969168437373611 H2O
H 8.66207900403075648 9.75244702889359871 -12.6587787478834102 H2O
O 19.8436465738885985 10.0378451904347870 9.93036518412813862 H2O
H 19.1357369126550836 9.37699136789161081 9.68109397285001450 H2O
H 19.9908902622388958 10.0115791753817565 10.9191166153261410 H2O
&END COORD
&TOPOLOGY
NHCOPT MOLECULE
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PROGRAM FIST
PROJECT water3
RUN_TYPE md
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVT
STEPS 2
TIMESTEP 2.5
TEMPERATURE 298
RESTART INIT
&NOSE
LENGTH 3
YOSHIDA 3
TIMECON 1000
MTS 2
&END NOSE
&END MD
&END MOTION

3226
tests/Fist/water512.inp
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File diff suppressed because it is too large Load diff

49315
tests/Fist/water8192.inp
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File diff suppressed because it is too large Load diff

104
tests/Fist/water_1.inp
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@ -1,50 +1,56 @@
&CP2K
PROGRAM FIST
PROJECT water512
IOLEVEL 1
FFTLIB FFTW
RUN_TYPE debug
&END
RUN_TYPE md
&MD
ensemble: nve ensemble type (nve,nvt,npt_i,npt_f)
steps: 100 total number of steps
timestep: 2.5 fs time step [fs]
temperature: 298 temperature [K]
restart: init start type (init,pos,posvel)
constraints on
nose_parameter: &
length: 3 &
Yoshida: 3 &
timecon: 1000 fs &
mts: 2
print files 2
print screen 1
&END
&TOPOLOGY
coord_file sample_pdb/water_1.pdb
coordinate pdb
&END
&EWALD
units angstrom
ewald_type spme
ewald_param .44 24 6
&END
&FORCE_FIELD
PARMFILE CHM sample_pot/water.pot
CHARGES
OT -0.8476
HT 0.4238
END CHARGE
&END
FIXME CHECK CHARGE
&CELL
UNIT ANGSTROM
ABC 24.955 24.955 24.955
&END
&FORCE_EVAL
&MM
&FORCEFIELD
parmfile sample_pot/water.pot
parmtype CHM
&CHARGE
ATOM OT
CHARGE -0.8476
&END CHARGE
&CHARGE
ATOM HT
CHARGE 0.4238
&END CHARGE
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE spme
ALPHA .44
GMAX 24
O_SPLINE 6
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 24.955 24.955 24.955
UNIT ANGSTROM
&END CELL
&TOPOLOGY
COORD_FILE sample_pdb/water_1.pdb
COORDINATE pdb
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROGRAM FIST
PROJECT water512
RUN_TYPE debug
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 100
TIMESTEP 2.5
TEMPERATURE 298
RESTART INIT
&NOSE
LENGTH 3
YOSHIDA 3
TIMECON 1000
MTS 2
&END NOSE
&END MD
&END MOTION

103
tests/Fist/water_2.inp
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@ -1,49 +1,56 @@
&CP2K
PROGRAM FIST
PROJECT water512
IOLEVEL 1
FFTLIB FFTW
RUN_TYPE debug
&END
RUN_TYPE md
&MD
ensemble: nve ensemble type (nve,nvt,npt_i,npt_f)
steps: 100 total number of steps
timestep: 2.5 fs time step [fs]
temperature: 298 temperature [K]
restart: init start type (init,pos,posvel)
constraints on
nose_parameter: &
length: 3 &
Yoshida: 3 &
timecon: 1000 fs &
mts: 2
print files 2
print screen 1
&END
&TOPOLOGY
coord_file sample_pdb/water_2.pdb
coordinate pdb
&END
&EWALD
units angstrom
ewald_type spme
ewald_param .44 24 6
&END
&FORCE_FIELD
PARMFILE CHM sample_pot/water.pot
CHARGES
OT -0.8476
HT 0.4238
END CHARGE
&END
&CELL
UNIT ANGSTROM
ABC 24.955 24.955 24.955
&END
&FORCE_EVAL
&MM
&FORCEFIELD
parmfile sample_pot/water.pot
parmtype CHM
&CHARGE
ATOM OT
CHARGE -0.8476
&END CHARGE
&CHARGE
ATOM HT
CHARGE 0.4238
&END CHARGE
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE spme
ALPHA .44
GMAX 24
O_SPLINE 6
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 24.955 24.955 24.955
UNIT ANGSTROM
&END CELL
&TOPOLOGY
COORD_FILE sample_pdb/water_2.pdb
COORDINATE pdb
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROGRAM FIST
PROJECT water512
RUN_TYPE debug
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 100
TIMESTEP 2.5
TEMPERATURE 298
RESTART INIT
&NOSE
LENGTH 3
YOSHIDA 3
TIMECON 1000
MTS 2
&END NOSE
&END MD
&END MOTION

162
tests/Fist/water_IPBV.inp
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@ -1,72 +1,92 @@
&CP2K
PROGRAM FIST
PROJECT IPBV
IOLEVEL 1
FFTLIB FFTW
RUN_TYPE MD
&END
&MD
ensemble: npt_i ensemble type (nve,nvt,npt_i,npt_f)
steps: 3000 total number of steps
timestep: 2.5 fs time step [fs]
temperature: 298 temperature [K]
restart: all start type (init,pos,posvel)
constraints on
nose_parameter: &
length: 3 &
Yoshida: 3 &
timecon: 1000 fs &
mts: 2
barostat_parameter: &
pressure: 0. &
timecon: 1000 fs
print files 10
print screen 10
&END
&TOPOLOGY
coord_file ipbv.pdb
coordinate pdb
connectivity PSF
CONN_FILE ipbv.psf
NHCOPT MOLECULE
&END
DUMP_TOP
&EWALD
units angstrom
ewald_type spme
ewald_param .44 25 4
&END
&CONSTRAINTS
g3x3 add 1 1 2 3 1.87366 1.87366 2.982877
&END
&FORCE_FIELD
charges
O -0.7699784
H 0.3849892
end
bonds
harmonic O H 0.0 0.0
end
bends
harmonic H O H 0. 1.8
end
nonbonded
IPBV O O 7.8
IPBV H O 7.8
IPBV H H 7.8
end
&END
&CELL
UNIT ANGSTROM
ABC 24.955 24.955 24.955
&END
&PRINT
no_atomic_coordinates
&END
&FORCE_EVAL
&MM
&FORCEFIELD
&BEND
ATOMS H O H
K 0.
THETA0 1.8
&END BEND
&BOND
ATOMS O H
K 0.0
R0 0.0
&END BOND
&CHARGE
ATOM O
CHARGE -0.7699784
&END CHARGE
&CHARGE
ATOM H
CHARGE 0.3849892
&END CHARGE
&NONBONDED
&IPBV
atom O O
RCUT 7.8
&END IPBV
&IPBV
atom H O
RCUT 7.8
&END IPBV
&IPBV
atom H H
RCUT 7.8
&END IPBV
&END NONBONDED
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE spme
ALPHA .44
GMAX 25
O_SPLINE 4
&END EWALD
&END POISSON_MM
&END MM
&SUBSYS
&CELL
ABC 24.955 24.955 24.955
UNIT ANGSTROM
&END CELL
&CONSTRAINT
&G3X3
DISTANCES 1.87366 1.87366 2.982877
MOLECULE 1
ATOMS 1 2 3
&END G3X3
&END CONSTRAINT
&TOPOLOGY
CONN_FILE ipbv.psf
CONNECTIVITY PSF
COORD_FILE ipbv.pdb
COORDINATE pdb
NHCOPT MOLECULE
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTW
PROGRAM FIST
PROJECT IPBV
RUN_TYPE MD
&END GLOBAL
&MOTION
&MD
ENSEMBLE NPT_I
STEPS 3000
TIMESTEP 2.5
TEMPERATURE 298
RESTART ALL
&BAROSTAT
PRESSURE 0.
TIMECON 1000
&END BAROSTAT
&NOSE
LENGTH 3
YOSHIDA 3
TIMECON 1000
MTS 2
&END NOSE
&END MD
&END MOTION

152
tests/KG/regtest/h2o.inp
View file

@ -1,86 +1,68 @@
&CP2K
PROJECT h2o
PROGRAM kg
IOLEVEL 4
RUN_TYPE MD
FFTLIB FFTSG
&END
&DFT
X-FUNCTIONAL none
C-FUNCTIONAL pade
KE-FUNCTIONAL llp
density_cutoff 1.0E-10
gradient_cutoff 1.0E-10
&END
&KG
cutoff 40.0
eps_core_charge 1.0E-96
eps_ppl 1.0E-96
eps_pgf_orb 1.0E-10
eps_gvg_rspace 1.0E-10
eps_rho 1.0E-10
method KG_NOPOL
ngrid_level 1
&END
&CONSTRAINTS
g3x3 add 1 1 2 3 1.872719336 1.872719336 2.981376694
&END CONSTRAINTS
&PRINT low
BASIS_SET
CORE_CHARGE_RADII
RADII
POTENTIALS
PW_GRID_INFORMATION
CUBE
&END
&KIND O
BASIS_SET KG-FEDPD-BARKER
POTENTIAL ELP
&END
&KIND H
BASIS_SET KG-FEDPD-BARKER
POTENTIAL ELP
&END
&MD
ensemble: nvt (nve,nvt,npt_i,npt_f)
steps: 2
timestep: 1.0 fs time step [fs]
temperature: 300.0000 temperature [K]
restart: init start type (pos,posvel)
output_format: atomic
constraints: on
nose_parameter &
length: 1 &
Yoshida: 3 &
timecon: 1000. fs &
mts: 2
barostat_parameter: &
pressure: 0. &
timecon: 1000.
print files 1
print screen 1
&END
&CELL
UNIT ANGSTROM
ABC 7.0 7.0 7.0
SUBCELLS 0.
&END
&COORD
O .00000000 .00000000 .00000000 H2O
H .99100000 .00000000 .00000000 H2O
H -.26483324 .95495778 .00000000 H2O
O .00000000 .00000000 3.09649992 H2O
H .99100000 .00000000 3.09649992 H2O
H -.26483324 .95495778 3.09649992 H2O
&END
&FORCE_EVAL
&DFT
C-FUNCTIONAL pade
KE-FUNCTIONAL llp
X-FUNCTIONAL none
&XC
DENSITY_CUTOFF 1.0E-10
GRADIENT_CUTOFF 1.0E-10
&END XC
&END DFT
&SUBSYS
&CELL
ABC 7.0 7.0 7.0
SUBCELLS 0.
UNIT ANGSTROM
&END CELL
&CONSTRAINT
&G3X3
DISTANCES 1.872719336 1.872719336 2.981376694
MOLECULE 1
ATOMS 1 2 3
&END G3X3
&END CONSTRAINT
&COORD
O .00000000 .00000000 .00000000 H2O
H .99100000 .00000000 .00000000 H2O
H -.26483324 .95495778 .00000000 H2O
O .00000000 .00000000 3.09649992 H2O
H .99100000 .00000000 3.09649992 H2O
H -.26483324 .95495778 3.09649992 H2O
&END COORD
&KIND O
BASIS_SET KG-FEDPD-BARKER
POTENTIAL ELP
&END KIND
&KIND H
BASIS_SET KG-FEDPD-BARKER
POTENTIAL ELP
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PROGRAM kg
PROJECT h2o
RUN_TYPE MD
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVT
STEPS 2
TIMESTEP 1.0
TEMPERATURE 300.0000
RESTART INIT
&BAROSTAT
PRESSURE 0.
TIMECON 1000.
&END BAROSTAT
&NOSE
LENGTH 1
YOSHIDA 3
TIMECON 1000.
MTS 2
&END NOSE
&END MD
&END MOTION

97
tests/KG/regtest/kg_gpw_1H2O_TF.inp
View file

@ -1,56 +1,43 @@
&CP2K
PROGRAM Kim-Gordon
PROJECT H2O
FFTLIB FFTSG
RUN_TYPE WAVEFUNCTION_OPTIMIZATION
&END
&IO
BASIS_SET_FILE_NAME ./QS_BASIS_SET
POTENTIAL_FILE_NAME ./QS_POTENTIAL
&END
&DFT
FUNCTIONAL Pade
KE-FUNCTIONAL TF
&END
&KG
METHOD KG_GPW
CUTOFF 10
NGRID 1
EXTRAPOLATION USE_GUESS
&END
&SCF
GUESS ATOMIC
EPS_SCF 5.0E-4
MAX_SCF 5
MIXING 0.4
EPS_DIIS 0.4
&END
&PRINT medium
&END
&KIND H
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q1
&END
&KIND O
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q6
&END
&CELL
UNIT ANGSTROM
ABC 9.865 9.865 9.865
&END
&COORD
O -1.583 5.333 1.560 H2O
H -0.777 5.331 0.943 H2O
H -2.081 4.589 1.176 H2O
&END
&FORCE_EVAL
&DFT
KE-FUNCTIONAL TF
&SCF
EPS_DIIS 0.4
EPS_SCF 5.0E-4
MAX_SCF 5
MIXING 0.4
SCF_GUESS ATOMIC
&END SCF
&XC
&XC_FUNCTIONAL Pade
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 9.865 9.865 9.865
UNIT ANGSTROM
&END CELL
&COORD
O -1.583 5.333 1.560 H2O
H -0.777 5.331 0.943 H2O
H -2.081 4.589 1.176 H2O
&END COORD
&KIND H
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q1
&END KIND
&KIND O
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PROGRAM Kim-Gordon
PROJECT H2O
RUN_TYPE WAVEFUNCTION_OPTIMIZATION
PRINT_LEVEL MEDIUM
&END GLOBAL

120
tests/KG/regtest/kg_gpw_2H2O_llp.inp
View file

@ -1,68 +1,54 @@
&CP2K
PROGRAM Kim-Gordon
PROJECT H2O
FFTLIB FFTSG
RUN_TYPE GEO_OPT
&END
&IO
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME QS_POTENTIAL
&END
&DFT
FUNCTIONAL BP
KE-FUNCTIONAL LLP
XC_SMOOTH_RHO NN10
XC_DERIV NN6_SMOOTH
&END
&KG
METHOD KG_GPW
CUTOFF 50
NGRID 1
EXTRAPOLATION USE_PREV_P
&END
&SCF
GUESS ATOMIC
MIXING 0.4
EPS_DIIS 0.4
MAX_SCF 2
&END
&PRINT medium
COORD
DISTANCES
CELL
&END
&GEOOPT
MAX_ITER 1
&END
&KIND H
BASIS_SET DZVP-GTH
POTENTIAL GTH-BP-q1
&END
&KIND O
BASIS_SET DZVP-GTH
POTENTIAL GTH-BP-q6
&END
&CELL
UNIT ANGSTROM
ABC 10.0 10.0 10.0
&END
&COORD
O -1.7337966306 5.3885627144 1.7224082741 H2O
H -1.0348039486 5.2693826598 1.0344579918 H2O
H -2.5047943630 4.9619148224 1.2901395183 H2O
O 0.0562938540 4.0497886321 -0.0583389488 H2O
H 0.0641138350 3.2566608292 0.5181946353 H2O
H 0.5003075125 3.7477489178 -0.8791401554 H2O
&END
&FORCE_EVAL
&DFT
KE-FUNCTIONAL LLP
&SCF
EPS_DIIS 0.4
MAX_SCF 2
MIXING 0.4
SCF_GUESS ATOMIC
&END SCF
&XC
&XC_FUNCTIONAL BP
&END XC_FUNCTIONAL
&XC_GRID
XC_DERIV NN6_SMOOTH
XC_SMOOTH_RHO NN10
&END XC_GRID
&END XC
&END DFT
&SUBSYS
&CELL
ABC 10.0 10.0 10.0
UNIT ANGSTROM
&END CELL
&COORD
O -1.7337966306 5.3885627144 1.7224082741 H2O
H -1.0348039486 5.2693826598 1.0344579918 H2O
H -2.5047943630 4.9619148224 1.2901395183 H2O
O 0.0562938540 4.0497886321 -0.0583389488 H2O
H 0.0641138350 3.2566608292 0.5181946353 H2O
H 0.5003075125 3.7477489178 -0.8791401554 H2O
&END COORD
&KIND H
BASIS_SET DZVP-GTH
POTENTIAL GTH-BP-q1
&END KIND
&KIND O
BASIS_SET DZVP-GTH
POTENTIAL GTH-BP-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PROGRAM Kim-Gordon
PROJECT H2O
RUN_TYPE GEO_OPT
PRINT_LEVEL MEDIUM
&END GLOBAL
&MOTION
&GEOOPT
MAX_ITER 1
&END GEOOPT
&END MOTION

115
tests/KG/regtest/kg_gpw_2H2O_llp_new.inp
View file

@ -1,79 +1,70 @@
&GLOBAL
PROGRAM Kim_Gordon
PROJECT H2O
FFTLIB FFTSG
RUN_TYPE GEO_OPT
&END
&SCF
GUESS ATOMIC
MIXING 0.4
EPS_DIIS 0.4
MAX_SCF 2
&END
&FORCE_EVAL
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME QS_POTENTIAL
&MGRID
CUTOFF 50
NGRIDS 1
&END MGRID
&QS
EXTRAPOLATION USE_PREV_P
METHOD KG_GPW
&END QS
&SCF
EPS_DIIS 0.4
MAX_SCF 2
MIXING 0.4
SCF_GUESS ATOMIC
&END SCF
&XC
&XC_FUNCTIONAL
&BECKE88
&END
&P86C
&END
&END BECKE88
&KE_GGA
FUNCTIONAL LLP
&END
&END
&END KE_GGA
&P86C
&END P86C
&END XC_FUNCTIONAL
&XC_GRID
XC_DERIV NN6_SMOOTH
XC_DERIV NN6_SMOOTH
XC_SMOOTH_RHO NN10
&END
&END
&QS
METHOD KG_GPW
EXTRAPOLATION USE_PREV_P
&END
&MGRID
CUTOFF 50
NGRIDS 1
&END
&END SECTION DFT
&END XC_GRID
&END XC
&END DFT
&SUBSYS
&CELL
UNIT ANGSTROM
ABC 10.0 10.0 10.0
ABC 10.0 10.0 10.0
UNIT ANGSTROM
&END CELL
&COORD
O -1.7337966306 5.3885627144 1.7224082741 H2O
H -1.0348039486 5.2693826598 1.0344579918 H2O
H -2.5047943630 4.9619148224 1.2901395183 H2O
O 0.0562938540 4.0497886321 -0.0583389488 H2O
H 0.0641138350 3.2566608292 0.5181946353 H2O
H 0.5003075125 3.7477489178 -0.8791401554 H2O
&END COORD
&KIND H
BASIS_SET DZVP-GTH
POTENTIAL GTH-BP-q1
&END KIND
&KIND O
BASIS_SET DZVP-GTH
POTENTIAL GTH-BP-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL
&PRINT medium
COORD
DISTANCES
CELL
&END
&GEOOPT
MAX_ITER 1
&END
&KIND H
BASIS_SET DZVP-GTH
POTENTIAL GTH-BP-q1
&END
&KIND O
BASIS_SET DZVP-GTH
POTENTIAL GTH-BP-q6
&END
&COORD
O -1.7337966306 5.3885627144 1.7224082741 H2O
H -1.0348039486 5.2693826598 1.0344579918 H2O
H -2.5047943630 4.9619148224 1.2901395183 H2O
O 0.0562938540 4.0497886321 -0.0583389488 H2O
H 0.0641138350 3.2566608292 0.5181946353 H2O
H 0.5003075125 3.7477489178 -0.8791401554 H2O
&END
&GLOBAL
FFTLIB FFTSG
PROGRAM Kim_Gordon
PROJECT H2O
RUN_TYPE GEO_OPT
PRINT_LEVEL MEDIUM
&END GLOBAL
&MOTION
&GEOOPT
MAX_ITER 1
&END GEOOPT
&END MOTION

185
tests/KG/regtest/nai-0.inp
View file

@ -1,116 +1,71 @@
&CP2K
PROJECT nai
PROGRAM kg
IOLEVEL 4
RUN_TYPE WFN_OPT
FFTLIB FFTSG
&END
&DFT
X-FUNCTIONAL none
C-FUNCTIONAL pade
KE-FUNCTIONAL tf
density_cutoff 1.0E-10
gradient_cutoff 1.0E-10
&END
&TOPOLOGY
nhcopt GLOBAL
&END
&KG
cutoff 20.0
eps_core_charge 1.0E-96
eps_ppl 1.0E-96
eps_pgf_orb 1.0E-16
eps_gvg_rspace 1.0E-16
eps_rho 1.0E-16
method KG_POL
ngrid_level 1
&END
&PRINT low
BASIS_SET
CORE_CHARGE_RADII
RADII
POTENTIALS
PW_GRID_INFORMATION
CUBE
&END
&KIND Na
BASIS_SET KG-PDM-CPMD
POTENTIAL ELP
&END
&KIND I
BASIS_SET KG-PDM-CPMD
AUX_BASIS_SET I_DRHO
POTENTIAL ELP
&END
&SCF
GUESS atomic
EPS_SCF 1.0E-5
MAX_SCF 300
MAX_DIIS 5
WRITE_RESTART_EACH 100
&END
&MD_NEW
timestep 1.0
ensemble nvt
temperature 300.0000
restart init
steps 10
&KG_COEFF
ENSEMBLE NVT
NHCOPT GLOBAL
storage global
temperature 2.0
mass 250.0
RESTART posvel
&NOSE
length 1
Yoshida 3
timeconstant 100.
mts 2
&END
&END
&END
&MD
output_format: atomic
ensemble: nvt (nve,nvt,npt_i,npt_f)
steps: 10
timestep: 0.5 fs time step [fs]
temperature: 300.0000 temperature [K]
restart: init start type (pos,posvel)
constraints: off
shake: 1.e-10
nose_parameter &
length: 1 &
Yoshida: 3 &
timecon: 1000. fs &
mts: 2
barostat_parameter: &
pressure: 0. &
timecon: 1000.
print files 1
print screen 1
&END
&CELL
UNIT ANGSTROM
ABC 7.940 7.940 7.940
SUBCELLS 0.
&END
&COORD
I 0.05444808 -0.15740044 0.24414683
Na 3.31665718 -0.15142475 -0.25449516
&END
bondparm COVALENT 0.01
&FORCE_EVAL
&DFT
C-FUNCTIONAL pade
KE-FUNCTIONAL tf
X-FUNCTIONAL none
&SCF
EPS_SCF 1.0E-5
MAX_DIIS 5
MAX_SCF 300
SCF_GUESS atomic
WRITE_RESTART_EACH 100
&END SCF
&XC
DENSITY_CUTOFF 1.0E-10
GRADIENT_CUTOFF 1.0E-10
&END XC
&END DFT
&SUBSYS
&CELL
ABC 7.940 7.940 7.940
SUBCELLS 0.
UNIT ANGSTROM
&END CELL
&CONSTRAINT
SHAKE 1.E-10
&END CONSTRAINT
&COORD
I 0.05444808 -0.15740044 0.24414683
Na 3.31665718 -0.15142475 -0.25449516
&END COORD
&KIND Na
BASIS_SET KG-PDM-CPMD
POTENTIAL ELP
&END KIND
&KIND I
AUX_BASIS_SET I_DRHO
BASIS_SET KG-PDM-CPMD
POTENTIAL ELP
&END KIND
&TOPOLOGY
NHCOPT GLOBAL
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PROGRAM kg
PROJECT nai
RUN_TYPE WFN_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVT
STEPS 10
TIMESTEP 0.5
TEMPERATURE 300.0000
RESTART INIT
&BAROSTAT
PRESSURE 0.
TIMECON 1000.
&END BAROSTAT
&NOSE
LENGTH 1
YOSHIDA 3
TIMECON 1000.
MTS 2
&END NOSE
&END MD
&END MOTION

151
tests/KG/regtest/nai-1.inp
View file

@ -1,112 +1,93 @@
&GLOBAL
PROJECT nai
PROGRAM kg
IOLEVEL LOW
RUN_TYPE MD
FFTLIB FFTSG
OUTPUT atomic
&END
&TOPOLOGY
nhcopt GLOBAL
&END
&PRINT low
BASIS_SET
CORE_CHARGE_RADII
RADII
POTENTIALS
PW_GRID_INFORMATION
CUBE
&END
&KIND Na
BASIS_SET KG-PDM-CPMD
POTENTIAL ELP
&END
&KIND I
BASIS_SET KG-PDM-CPMD
AUX_BASIS_SET I_DRHO
POTENTIAL ELP
&END
&SCF
GUESS atomic
EPS_SCF 1.0E-5
MAX_SCF 300
MAX_DIIS 5
WRITE_RESTART_EACH 100
&END
&FORCE_EVAL
&DFT
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 20.0
NGRIDS 1
&END MGRID
&QS
EPS_CORE_CHARGE 1.0E-96
EPS_GVG_RSPACE 1.0E-16
EPS_PGF_ORB 1.0E-16
EPS_PPL 1.0E-96
EPS_RHO 1.0E-16
METHOD KG_POL
&END QS
&SCF
EPS_SCF 1.0E-5
MAX_DIIS 5
MAX_SCF 300
SCF_GUESS atomic
WRITE_RESTART_EACH 100
&END SCF
&XC
&XC_FUNCTIONAL
&PADE
&END
&END PADE
&TF
&END
&END
&END
&QS
eps_core_charge 1.0E-96
eps_ppl 1.0E-96
eps_pgf_orb 1.0E-16
eps_gvg_rspace 1.0E-16
eps_rho 1.0E-16
method KG_POL
&END
&MGRID
cutoff 20.0
ngrids 1
&END
&END SECTION DFT
&END TF
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
UNIT ANGSTROM
ABC 7.940 7.940 7.940
ABC 7.940 7.940 7.940
UNIT ANGSTROM
&END CELL
&COORD
I 0.05444808 -0.15740044 0.24414683
Na 3.31665718 -0.15142475 -0.25449516
&END COORD
&KIND Na
BASIS_SET KG-PDM-CPMD
POTENTIAL ELP
&END KIND
&KIND I
AUX_BASIS_SET I_DRHO
BASIS_SET KG-PDM-CPMD
POTENTIAL ELP
&END KIND
&TOPOLOGY
NHCOPT GLOBAL
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
OUTPUT atomic
PROGRAM kg
PROJECT nai
RUN_TYPE MD
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&MD_NEW
timestep 0.5
ensemble nvt
temperature 300.0000
restart init
steps 5
ENSEMBLE nvt
RESTART init
STEPS 5
TEMPERATURE 300.0000
TIMESTEP 0.5
&KG_COEFF
ENSEMBLE NVT
MASS 250.0
NHCOPT GLOBAL
storage global
temperature 2.0
mass 250.0
RESTART pos
STORAGE global
TEMPERATURE 2.0
&NOSE
length 1
Yoshida 3
timecon [fs] 100.
mts 2
LENGTH 1
MTS 2
TIMECON [fs] 100.
YOSHIDA 3
&END NOSE
&END KG_COEFF
&NOSE
length 1
Yoshida 3
timecon [fs] 1000.
mts 2
LENGTH 1
MTS 2
TIMECON [fs] 1000.
YOSHIDA 3
&END NOSE
&END MD_NEW
&END MOTION
&COORD
I 0.05444808 -0.15740044 0.24414683
Na 3.31665718 -0.15142475 -0.25449516
&END
bondparm COVALENT 0.01

160
tests/MC/regtest/MC_qs_moves.inp
View file

@ -1,80 +1,82 @@
&CP2K
PROGRAM Quickstep
PROJECT H2O_MC
IOLEVEL 0
FFTLIB FFTSG
RUN_TYPE MC
&END
&PRINT low
&END
&MC
program: traditional (traditional)
nstep: 2
lstop: yes (yes or no)
lbias: no
nmoves: 1
nvolmoves: 1
rmbond: 0.074 (angstroms)
rmangle: 3.0 (degrees)
rmtrans: 0.38 (angstroms)
rmrot: 26.0 (degrees)
rmvolume: 100.5 (cubic angstroms)
iupvolume: 3200000
iuptrans: 6400000
pmvolume: 0.00
pmswap: 0.0
pmtraion: 0.33
pmtrans: 0.67
temp: 298.0 (Kelvin)
pressure: 1.013 (bar)
restart: no
restart_file: mc_restart_1
&END
&DFT
FUNCTIONAL Pade
XC_SMOOTH_RHO NONE
XC_DERIV SPLINE2
&END
&QS
CUTOFF 100
&END
&TOPOLOGY
CONNECTIVITY PSF
CONN_FILE topology_3.psf
&END
&SCF
GUESS ATOMIC
&END
&KIND H
BASIS_SET DZVP-GTH-Pade
POTENTIAL GTH-BLYP-q1
&END
&KIND O
BASIS_SET DZVP-GTH-Pade
POTENTIAL GTH-BLYP-q6
&END
&CELL
UNIT ANGSTROM
ABC 5.54977 5.54977 5.54977
&END
&COORD
O 1.2800787584 4.9190590225 5.4068869361 H2O
H 0.3351791612 4.6586967171 5.6190711999 H2O
H 1.4116643764 4.4305766295 4.5105787575 H2O
O 4.4875783856 1.4836711271 3.0006603483 H2O
H 4.9671230827 1.7095861893 3.8177730188 H2O
H 5.1098422204 0.8203811616 2.5526968144 H2O
O 2.4481880011 0.6611554391 2.0397458635 H2O
H 3.1297716132 -0.0493997260 2.1196285754 H2O
H 2.6496458696 1.1605962687 1.2407561637 H2O
&END
&FORCE_EVAL
&DFT
&MGRID
CUTOFF 100
&END MGRID
&QS
&END QS
&SCF
SCF_GUESS ATOMIC
&END SCF
&XC
&XC_FUNCTIONAL Pade
&END XC_FUNCTIONAL
&XC_GRID
XC_DERIV SPLINE2
XC_SMOOTH_RHO NONE
&END XC_GRID
&END XC
&END DFT
&SUBSYS
&CELL
ABC 5.54977 5.54977 5.54977
UNIT ANGSTROM
&END CELL
&COORD
O 1.2800787584 4.9190590225 5.4068869361 H2O
H 0.3351791612 4.6586967171 5.6190711999 H2O
H 1.4116643764 4.4305766295 4.5105787575 H2O
O 4.4875783856 1.4836711271 3.0006603483 H2O
H 4.9671230827 1.7095861893 3.8177730188 H2O
H 5.1098422204 0.8203811616 2.5526968144 H2O
O 2.4481880011 0.6611554391 2.0397458635 H2O
H 3.1297716132 -0.0493997260 2.1196285754 H2O
H 2.6496458696 1.1605962687 1.2407561637 H2O
&END COORD
&KIND H
BASIS_SET DZVP-GTH-Pade
POTENTIAL GTH-BLYP-q1
&END KIND
&KIND O
BASIS_SET DZVP-GTH-Pade
POTENTIAL GTH-BLYP-q6
&END KIND
&TOPOLOGY
CONN_FILE topology_3.psf
CONNECTIVITY PSF
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PROGRAM Quickstep
PROJECT H2O_MC
RUN_TYPE MC
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&MC
IUPTRANS 6400000
IUPVOLUME 3200000
LBIAS no
LSTOP yes
NMOVES 1
NSTEP 2
NVOLMOVES 1
PMSWAP 0.0
PMTRAION 0.33
PMTRANS 0.67
PMVOLUME 0.00
PRESSURE 1.013
PROGRAM traditional
RESTART no
RESTART_FILE mc_restart_1
RMANGLE 3.0
RMBOND 0.074
RMROT 26.0
RMTRANS 0.38
RMVOLUME 100.5
TEMP 298.0
&END MC
&END MOTION

165
tests/MC/regtest/MC_volume.inp
View file

@ -1,85 +1,82 @@
&CP2K
PROGRAM Quickstep
PROJECT H2O_MC
IOLEVEL 0
FFTLIB FFTSG
RUN_TYPE MC
&END
&PRINT low
&END
&MC
program: traditional (traditional)
nstep: 2
lstop: yes (yes or no)
lbias: no
nmoves: 8
nvolmoves: 1
rmbond: 0.074 (angstroms)
rmangle: 3.0 (degrees)
rmtrans: 0.38 (angstroms)
rmrot: 26.0 (degrees)
rmvolume: 1.5 (cubic angstroms)
iupvolume: 3200000
iuptrans: 6400000
pmvolume: 1.00
pmswap: 0.0
pmtraion: 0.00
pmtrans: 0.00
temp: 298.0 (Kelvin)
pressure: 1.013 (bar)
restart: no
restart_file: mc_restart_1
&END
&DFT
FUNCTIONAL Pade
XC_SMOOTH_RHO NONE
XC_DERIV SPLINE2
&END
&QS
CUTOFF 100
&END
&TOPOLOGY
CONNECTIVITY PSF
CONN_FILE topology_3.psf
&END
&SCF
GUESS ATOMIC
&END
&KIND H
BASIS_SET DZVP-GTH-Pade
POTENTIAL GTH-BLYP-q1
&END
&KIND O
BASIS_SET DZVP-GTH-Pade
POTENTIAL GTH-BLYP-q6
&END
&CELL
UNIT ANGSTROM
ABC 5.04977 5.04977 5.04977
&END
&CELL_REF
UNIT ANGSTROM
ABC 4.42 4.42 4.42
&END
&COORD
O 1.8618391587 2.1262212638 0.8067716497
H 2.7885812039 2.2213178792 0.4837188849
H 1.4050791412 2.6367607407 0.0086990777
O 1.2482936756 0.6926552354 3.5876311084
H 2.0049860962 0.0755517129 3.2546387846
H 1.1567427889 1.2966422959 2.8169934311
O 1.8631825886 4.1751225282 1.5320584673
H 1.0339593053 4.7472306483 1.6023778687
H 1.5959779716 3.3785364775 1.1011958798
&END
&FORCE_EVAL
&DFT
&MGRID
CUTOFF 100
&END MGRID
&QS
&END QS
&SCF
SCF_GUESS ATOMIC
&END SCF
&XC
&XC_FUNCTIONAL Pade
&END XC_FUNCTIONAL
&XC_GRID
XC_DERIV SPLINE2
XC_SMOOTH_RHO NONE
&END XC_GRID
&END XC
&END DFT
&SUBSYS
&CELL
ABC 5.04977 5.04977 5.04977
UNIT ANGSTROM
&END CELL
&COORD
O 1.8618391587 2.1262212638 0.8067716497
H 2.7885812039 2.2213178792 0.4837188849
H 1.4050791412 2.6367607407 0.0086990777
O 1.2482936756 0.6926552354 3.5876311084
H 2.0049860962 0.0755517129 3.2546387846
H 1.1567427889 1.2966422959 2.8169934311
O 1.8631825886 4.1751225282 1.5320584673
H 1.0339593053 4.7472306483 1.6023778687
H 1.5959779716 3.3785364775 1.1011958798
&END COORD
&KIND H
BASIS_SET DZVP-GTH-Pade
POTENTIAL GTH-BLYP-q1
&END KIND
&KIND O
BASIS_SET DZVP-GTH-Pade
POTENTIAL GTH-BLYP-q6
&END KIND
&TOPOLOGY
CONN_FILE topology_3.psf
CONNECTIVITY PSF
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PROGRAM Quickstep
PROJECT H2O_MC
RUN_TYPE MC
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&MC
IUPTRANS 6400000
IUPVOLUME 3200000
LBIAS no
LSTOP yes
NMOVES 8
NSTEP 2
NVOLMOVES 1
PMSWAP 0.0
PMTRAION 0.00
PMTRANS 0.00
PMVOLUME 1.00
PRESSURE 1.013
PROGRAM traditional
RESTART no
RESTART_FILE mc_restart_1
RMANGLE 3.0
RMBOND 0.074
RMROT 26.0
RMTRANS 0.38
RMVOLUME 1.5
TEMP 298.0
&END MC
&END MOTION

358
tests/QMMM/QS/regtest/Ar-qmmm.inp
View file

@ -1,184 +1,180 @@
&CP2K
PROGRAM QMMM
PROJECT ar108
IOLEVEL 3
FFTLIB FFTSG
RUN_TYPE md
&END
&FORCE_EVAL
&QMMM
ABC_QM 8.0 8.0 8.0
&QM_KIND He
mm_index 49 105
&END QM_KIND
NOCOMPATIBILITY
&END QMMM
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 50
&END MGRID
&QS
&END QS
&SCF
SCF_GUESS atomic
&END SCF
&XC
&XC_FUNCTIONAL pade
&END XC_FUNCTIONAL
&END XC
&END DFT
&MM
&FORCEFIELD
&NONBONDED
&LENNARD-JONES
atom Ar Ar
EPSILON 119.8
SIGMA 3.405
RCUT 8.4
&END LENNARD-JONES
&END NONBONDED
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE none
&END EWALD
&END POISSON_MM
&END MM
&QMMM
ABC_QM 8.0 8.0 8.0
NOCOMPATIBILITY
&QM_KIND He
MM_INDEX 49 105
&END QM_KIND
&END QMMM
&SUBSYS
&CELL
ABC 17.1580 17.158 17.158
UNIT ANGSTROM
&END CELL
&COORD
Ar -8.53869012951987116 -15.5816257770688615 2.85663672298278293 Ar1
Ar 1.53007304829383051 9.28528179040142554 11.1777824543317941 Ar1
Ar 11.9910225119590699 -7.48825329565798015 -9.96545306345559823 Ar1
Ar -12.6782400030290496 -3.34105872014234606 4.07471097818485806 Ar1
Ar -1.77046254278594462 -0.232459464264201887 13.2012946017273016 Ar1
Ar 8.01761371186688443 -2.57249587730733298 -4.12720554747711432 Ar1
Ar 8.57849517232300052 4.01396664624232002 5.57368821983998419 Ar1
Ar -3.89200679277030925 -10.2930917801117356 -6.98640232289045482 Ar1
Ar -3.35457160564444568 -16.1119619276890056 16.1358515626317427 Ar1
Ar 9.78957155103081966 -16.2628264194939263 -5.69790857071688350 Ar1
Ar 0.505143495414835719 -4.22978415759568183 12.4854171634357307 Ar1
Ar 15.5632243939617503 -7.98048905093276240 2.20994708545912832 Ar1
Ar -5.40741643995084953 -2.64764457113743079 -0.681485212640798199 Ar1
Ar -0.983719068448489081E-01 -1.73674004862212694 -7.11915545117132265 Ar1
Ar 7.52655781331927187 -5.52969969672439632 -12.8886150439489313 Ar1
Ar -5.45655410995716128 0.564445754429787061 2.03902510096247536 Ar1
Ar -11.8590998267164665 3.40407446386207724 3.72687933934436399 Ar1
Ar 16.7175362589401821 -7.47132377347522780 -1.02274476672697889 Ar1
Ar -20.4572129717055340 -5.73700807719791683 4.81845086375497811 Ar1
Ar 14.8485522289272627 -1.41608633045414667 -16.0839111490847451 Ar1
Ar 8.04379470511429595 -8.14033814842439263 -4.75543123809189261 Ar1
Ar 12.2738439612049568 -1.70589834674486429 12.9622486199573572 Ar1
Ar -0.421851806372696092 -11.1177490353157999 20.4545363332536283 Ar1
Ar 2.28194341698637571 5.92083917539752136 -11.1732449877738436 Ar1
Ar -13.9648466918215064 8.77923885764231926 8.07373370482465091 Ar1
Ar -10.3147439499058429 6.38529561240966004 -15.3411964215061527 Ar1
Ar -2.71899964647918457 -21.4890074469143855 10.8678096818980006 Ar1
Ar -17.7923879123397271 -10.7840901151121251 -4.83954996524571968 Ar1
Ar 5.23494138507746420 -6.79222906792632841 -6.07187690814296133 Ar1
Ar 3.52448750638480446 -10.1225951872349782 2.96829048662758721 Ar1
Ar -16.1586602901979361 -5.18274316385346445 8.57072694078649455 Ar1
Ar -5.80982824422251287 4.32640193501643733 2.55599101868223322 Ar1
Ar 6.29160109084684382 27.5741337288405717 15.0246410590392632 Ar1
Ar -3.18741711710350684 23.2996469099840624 -16.8034854143018748 Ar1
Ar -4.20225755039435622 9.36037725943080190 16.5891306154890081 Ar1
Ar -7.64392908749747946 -9.52432384411045341 -29.8228731471089645 Ar1
Ar 0.545352525792712428 13.9240554617015260 -0.383786780333776500 Ar1
Ar -5.27432886808646906 -5.53813781787395865 -20.3014703747109415 Ar1
Ar 22.9921850152838871 6.78619371666398941 -1.98289905290632484 Ar1
Ar 19.7720034229251880 -10.2373337687313679 -3.33081818566269172 Ar1
Ar 0.156776902886395425 6.59630118110908725 8.90749062505743083 Ar1
Ar 5.57937381862174053 0.233106223140015806 1.02752287819280941 Ar1
Ar -3.64343561800208793 3.96448881012491006 25.8752124557059595 Ar1
Ar -0.248491698112870391 20.4489725648023182 -2.51220445353457666 Ar1
Ar 2.93626708600658270 0.859812213376437984 9.96743307236779508 Ar1
Ar 3.30384315693043895 -2.92421266591109408 -6.34927042371499883 Ar1
Ar -6.15490235244551265 -6.84961480075890883 -6.46204144605644260 Ar1
Ar -23.2388291761596619 -28.1213094673208666 7.13721047187827917 Ar1
Ar 4.11526291325474780 2.71564143367947342 -0.852030043744060328 ArQM1
Ar 14.6194148692240713 2.80815182256426210 1.93601975975151541 Ar1
Ar 18.9667954753247869 16.5700888519293095 13.3423444868082761 Ar1
Ar -28.6124161416877705 2.84353637083477562 -9.23601973326721648 Ar1
Ar -5.97004594556101331 -16.2230172568109978 -9.22928061840017477 Ar1
Ar 10.0481077882725955 16.3854819569745231 5.12578711346205651 Ar1
Ar -7.22508507825336643 6.34615422233080650 -0.680757463730119028 Ar1
Ar -12.0138912984383506 -10.4653110276797570 -6.43434787584580103 Ar1
Ar -8.53169926903037457 12.8976589212818862 -0.890361252446473683 Ar1
Ar -25.3700692950848676 3.33119906434656077 -7.93917685683272722 Ar1
Ar 2.90163480643285920 -12.9668181360039672 -7.94907759259854707 Ar1
Ar -13.5963940986222074 11.9896580951935974 -3.55068754869933789 Ar1
Ar 13.1416029517342476 4.97143783446568488 -3.50841252726170705 Ar1
Ar -13.3295460955805254 16.0410015777677764 7.05282797577515375 Ar1
Ar -4.15068335494176122 -19.5111913798076593 21.0255971827539376 Ar1
Ar -8.42944270819351793 16.3065160593537009 -18.2887817284733885 Ar1
Ar 0.788636333898691255 9.59016836817029095 22.1772606194495872 Ar1
Ar -2.92606778628861974 -7.97408054890791007 -21.3519900334304964 Ar1
Ar -6.39959865978756426 -4.56280461803643256 2.75533571094951402 Ar1
Ar -4.04423878093174860 -14.9275965394452506 -5.58561473738824965 Ar1
Ar -27.8524912514281482 0.802052180719123098 -3.02663789713126441 Ar1
Ar -2.83966529645897792 7.11627121253196915 6.18547332762273783 Ar1
Ar -8.68327887612401739 -6.67088300493855879 -9.15815450219801264 Ar1
Ar -11.9620847111198501 -2.20956249614563038 -1.83979975374852245 Ar1
Ar 22.6848553724304907 12.2047209420099971 1.01238797839832362 Ar1
Ar 6.29501012040417507 -0.769712471349173866 -6.91454332254278281 Ar1
Ar 3.49995546789933476 -8.00704920137973453 -0.426526631939732892 Ar1
Ar 0.385154812289867643 17.8769740351009112 -17.4065226240143041 Ar1
Ar 21.2288869131365736 10.2327102035561044 -13.0872200859088803 Ar1
Ar 1.22082587001210396 5.83597435065779457 16.8450099266840283 Ar1
Ar -7.08754036219628425 6.03412971863339109 -22.3251445579668015 Ar1
Ar -0.244265849036998037E-01 17.4693605251376454 7.37116730966604194 Ar1
Ar 15.0981822679441553 9.88940516251130397 -8.49382740142986670 Ar1
Ar -6.57877688336587152 -15.0484532074656290 14.7230359830473887 Ar1
Ar -2.22666666633409394 -4.18421900331013674 -2.47007887105670587 Ar1
Ar 5.20621069851729867 -22.6565181989138011 7.39475674805799521 Ar1
Ar -8.85828800414884299 -2.47510661993999781 2.35441398531938617 Ar1
Ar 6.75202354538700167 0.430391383628436597 5.43492495261394382 Ar1
Ar 11.9263127546080856 8.13267254152258445 2.40081132956567966 Ar1
Ar -14.5507562394484040 -0.471540677239574602 -13.7058431104765983 Ar1
Ar 14.1157692422228553 -2.98968593175088149 24.6842798176059546 Ar1
Ar -3.35107336204723527 -0.681362546744063047 -7.37039916831594510 Ar1
Ar 7.79269876443546838 3.30687615091469800 -0.732378021069576002E-01 Ar1
Ar -1.13289059102623746 -17.1672835835708497 -12.9126466371968966 Ar1
Ar -9.21054349522787241 -10.4846510042527843 -8.38485797788161591 Ar1
Ar -6.47848777956778044 -3.90736653076878993 -10.6499668409808841 Ar1
Ar 0.987874979233200667 13.7363585340729077 5.07209659800543733 Ar1
Ar 8.86097814789463278 9.96103887786039799 1.09373795795780060 Ar1
Ar -6.58068766844202013 -20.4019345282015756 -7.28935608176262662 Ar1
Ar -0.448977062720621045 19.5862520159664086 11.0351198968750293 Ar1
Ar 7.36056937465398153 -2.69594281683156067 7.26081874603436361 Ar1
Ar 13.8791344546872004 12.1903465249438128 1.24889885444881155 Ar1
Ar -3.65782753722175302 19.7829061761924159 -11.8161510229542408 Ar1
Ar 1.49729450944005649 -5.39289977250827679 1.92445849672255198 Ar1
Ar 18.5861605633917577 3.00868366398259690 2.06440131010935168 Ar1
Ar 6.20730767975507014 -9.47418398815358032 5.54930507752316249 Ar1
Ar 3.65054837888884753 3.43181054126032858 -4.31160813615129435 ArQM2
Ar 2.67862616463048520 2.29300605146530545 5.98502962150055051 Ar1
Ar 24.5113122275150914 4.00733170976478448 13.1412501215423774 Ar1
Ar -0.600233262008137092 3.62825631372324597 6.38411284716526772 Ar1
&END COORD
&KIND He
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q2
&END KIND
&TOPOLOGY
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&MD
ensemble: nve ensemble type (nve,nvt,npt_i,npt_f)
steps: 2 total number of steps
timestep: 5. fs time step [fs]
temperature: 85.0 temperature [K]
restart: init start type (init,pos,posvel)
constraints off
print files 100
print screen 1
&END
&IO
BASIS_SET_FILE GTH_BASIS_SETS
POTENTIAL_FILE POTENTIAL
&END
&TOPOLOGY
FORCEFIELD ON
&END
&EWALD
units angstrom
ewald_type none
&END
&FORCE_FIELD
nonbonded
LENNARD-JONES Ar Ar 119.8 3.405 8.4
end
&END
&DFT
FUNCTIONAL pade
&END
&QS
CUTOFF 50
&END
&SCF
GUESS atomic
&END
&CELL
UNIT ANGSTROM
ABC 17.1580 17.158 17.158
&END
&KIND He
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q2
&END
&COORD
Ar -8.53869012951987116 -15.5816257770688615 2.85663672298278293 Ar1
Ar 1.53007304829383051 9.28528179040142554 11.1777824543317941 Ar1
Ar 11.9910225119590699 -7.48825329565798015 -9.96545306345559823 Ar1
Ar -12.6782400030290496 -3.34105872014234606 4.07471097818485806 Ar1
Ar -1.77046254278594462 -0.232459464264201887 13.2012946017273016 Ar1
Ar 8.01761371186688443 -2.57249587730733298 -4.12720554747711432 Ar1
Ar 8.57849517232300052 4.01396664624232002 5.57368821983998419 Ar1
Ar -3.89200679277030925 -10.2930917801117356 -6.98640232289045482 Ar1
Ar -3.35457160564444568 -16.1119619276890056 16.1358515626317427 Ar1
Ar 9.78957155103081966 -16.2628264194939263 -5.69790857071688350 Ar1
Ar 0.505143495414835719 -4.22978415759568183 12.4854171634357307 Ar1
Ar 15.5632243939617503 -7.98048905093276240 2.20994708545912832 Ar1
Ar -5.40741643995084953 -2.64764457113743079 -0.681485212640798199 Ar1
Ar -0.983719068448489081E-01 -1.73674004862212694 -7.11915545117132265 Ar1
Ar 7.52655781331927187 -5.52969969672439632 -12.8886150439489313 Ar1
Ar -5.45655410995716128 0.564445754429787061 2.03902510096247536 Ar1
Ar -11.8590998267164665 3.40407446386207724 3.72687933934436399 Ar1
Ar 16.7175362589401821 -7.47132377347522780 -1.02274476672697889 Ar1
Ar -20.4572129717055340 -5.73700807719791683 4.81845086375497811 Ar1
Ar 14.8485522289272627 -1.41608633045414667 -16.0839111490847451 Ar1
Ar 8.04379470511429595 -8.14033814842439263 -4.75543123809189261 Ar1
Ar 12.2738439612049568 -1.70589834674486429 12.9622486199573572 Ar1
Ar -0.421851806372696092 -11.1177490353157999 20.4545363332536283 Ar1
Ar 2.28194341698637571 5.92083917539752136 -11.1732449877738436 Ar1
Ar -13.9648466918215064 8.77923885764231926 8.07373370482465091 Ar1
Ar -10.3147439499058429 6.38529561240966004 -15.3411964215061527 Ar1
Ar -2.71899964647918457 -21.4890074469143855 10.8678096818980006 Ar1
Ar -17.7923879123397271 -10.7840901151121251 -4.83954996524571968 Ar1
Ar 5.23494138507746420 -6.79222906792632841 -6.07187690814296133 Ar1
Ar 3.52448750638480446 -10.1225951872349782 2.96829048662758721 Ar1
Ar -16.1586602901979361 -5.18274316385346445 8.57072694078649455 Ar1
Ar -5.80982824422251287 4.32640193501643733 2.55599101868223322 Ar1
Ar 6.29160109084684382 27.5741337288405717 15.0246410590392632 Ar1
Ar -3.18741711710350684 23.2996469099840624 -16.8034854143018748 Ar1
Ar -4.20225755039435622 9.36037725943080190 16.5891306154890081 Ar1
Ar -7.64392908749747946 -9.52432384411045341 -29.8228731471089645 Ar1
Ar 0.545352525792712428 13.9240554617015260 -0.383786780333776500 Ar1
Ar -5.27432886808646906 -5.53813781787395865 -20.3014703747109415 Ar1
Ar 22.9921850152838871 6.78619371666398941 -1.98289905290632484 Ar1
Ar 19.7720034229251880 -10.2373337687313679 -3.33081818566269172 Ar1
Ar 0.156776902886395425 6.59630118110908725 8.90749062505743083 Ar1
Ar 5.57937381862174053 0.233106223140015806 1.02752287819280941 Ar1
Ar -3.64343561800208793 3.96448881012491006 25.8752124557059595 Ar1
Ar -0.248491698112870391 20.4489725648023182 -2.51220445353457666 Ar1
Ar 2.93626708600658270 0.859812213376437984 9.96743307236779508 Ar1
Ar 3.30384315693043895 -2.92421266591109408 -6.34927042371499883 Ar1
Ar -6.15490235244551265 -6.84961480075890883 -6.46204144605644260 Ar1
Ar -23.2388291761596619 -28.1213094673208666 7.13721047187827917 Ar1
Ar 4.11526291325474780 2.71564143367947342 -0.852030043744060328 ArQM1
Ar 14.6194148692240713 2.80815182256426210 1.93601975975151541 Ar1
Ar 18.9667954753247869 16.5700888519293095 13.3423444868082761 Ar1
Ar -28.6124161416877705 2.84353637083477562 -9.23601973326721648 Ar1
Ar -5.97004594556101331 -16.2230172568109978 -9.22928061840017477 Ar1
Ar 10.0481077882725955 16.3854819569745231 5.12578711346205651 Ar1
Ar -7.22508507825336643 6.34615422233080650 -0.680757463730119028 Ar1
Ar -12.0138912984383506 -10.4653110276797570 -6.43434787584580103 Ar1
Ar -8.53169926903037457 12.8976589212818862 -0.890361252446473683 Ar1
Ar -25.3700692950848676 3.33119906434656077 -7.93917685683272722 Ar1
Ar 2.90163480643285920 -12.9668181360039672 -7.94907759259854707 Ar1
Ar -13.5963940986222074 11.9896580951935974 -3.55068754869933789 Ar1
Ar 13.1416029517342476 4.97143783446568488 -3.50841252726170705 Ar1
Ar -13.3295460955805254 16.0410015777677764 7.05282797577515375 Ar1
Ar -4.15068335494176122 -19.5111913798076593 21.0255971827539376 Ar1
Ar -8.42944270819351793 16.3065160593537009 -18.2887817284733885 Ar1
Ar 0.788636333898691255 9.59016836817029095 22.1772606194495872 Ar1
Ar -2.92606778628861974 -7.97408054890791007 -21.3519900334304964 Ar1
Ar -6.39959865978756426 -4.56280461803643256 2.75533571094951402 Ar1
Ar -4.04423878093174860 -14.9275965394452506 -5.58561473738824965 Ar1
Ar -27.8524912514281482 0.802052180719123098 -3.02663789713126441 Ar1
Ar -2.83966529645897792 7.11627121253196915 6.18547332762273783 Ar1
Ar -8.68327887612401739 -6.67088300493855879 -9.15815450219801264 Ar1
Ar -11.9620847111198501 -2.20956249614563038 -1.83979975374852245 Ar1
Ar 22.6848553724304907 12.2047209420099971 1.01238797839832362 Ar1
Ar 6.29501012040417507 -0.769712471349173866 -6.91454332254278281 Ar1
Ar 3.49995546789933476 -8.00704920137973453 -0.426526631939732892 Ar1
Ar 0.385154812289867643 17.8769740351009112 -17.4065226240143041 Ar1
Ar 21.2288869131365736 10.2327102035561044 -13.0872200859088803 Ar1
Ar 1.22082587001210396 5.83597435065779457 16.8450099266840283 Ar1
Ar -7.08754036219628425 6.03412971863339109 -22.3251445579668015 Ar1
Ar -0.244265849036998037E-01 17.4693605251376454 7.37116730966604194 Ar1
Ar 15.0981822679441553 9.88940516251130397 -8.49382740142986670 Ar1
Ar -6.57877688336587152 -15.0484532074656290 14.7230359830473887 Ar1
Ar -2.22666666633409394 -4.18421900331013674 -2.47007887105670587 Ar1
Ar 5.20621069851729867 -22.6565181989138011 7.39475674805799521 Ar1
Ar -8.85828800414884299 -2.47510661993999781 2.35441398531938617 Ar1
Ar 6.75202354538700167 0.430391383628436597 5.43492495261394382 Ar1
Ar 11.9263127546080856 8.13267254152258445 2.40081132956567966 Ar1
Ar -14.5507562394484040 -0.471540677239574602 -13.7058431104765983 Ar1
Ar 14.1157692422228553 -2.98968593175088149 24.6842798176059546 Ar1
Ar -3.35107336204723527 -0.681362546744063047 -7.37039916831594510 Ar1
Ar 7.79269876443546838 3.30687615091469800 -0.732378021069576002E-01 Ar1
Ar -1.13289059102623746 -17.1672835835708497 -12.9126466371968966 Ar1
Ar -9.21054349522787241 -10.4846510042527843 -8.38485797788161591 Ar1
Ar -6.47848777956778044 -3.90736653076878993 -10.6499668409808841 Ar1
Ar 0.987874979233200667 13.7363585340729077 5.07209659800543733 Ar1
Ar 8.86097814789463278 9.96103887786039799 1.09373795795780060 Ar1
Ar -6.58068766844202013 -20.4019345282015756 -7.28935608176262662 Ar1
Ar -0.448977062720621045 19.5862520159664086 11.0351198968750293 Ar1
Ar 7.36056937465398153 -2.69594281683156067 7.26081874603436361 Ar1
Ar 13.8791344546872004 12.1903465249438128 1.24889885444881155 Ar1
Ar -3.65782753722175302 19.7829061761924159 -11.8161510229542408 Ar1
Ar 1.49729450944005649 -5.39289977250827679 1.92445849672255198 Ar1
Ar 18.5861605633917577 3.00868366398259690 2.06440131010935168 Ar1
Ar 6.20730767975507014 -9.47418398815358032 5.54930507752316249 Ar1
Ar 3.65054837888884753 3.43181054126032858 -4.31160813615129435 ArQM2
Ar 2.67862616463048520 2.29300605146530545 5.98502962150055051 Ar1
Ar 24.5113122275150914 4.00733170976478448 13.1412501215423774 Ar1
Ar -0.600233262008137092 3.62825631372324597 6.38411284716526772 Ar1
&END
&GLOBAL
FFTLIB FFTSG
PROGRAM QMMM
PROJECT ar108
RUN_TYPE md
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 2
TIMESTEP 5.
TEMPERATURE 85.0
RESTART INIT
&END MD
&END MOTION

242
tests/QMMM/QS/regtest/C11H24-qmmm-gauss-0.inp
View file

@ -1,125 +1,123 @@
&CP2K
PROGRAM QMMM
PROJECT undecane
IOLEVEL 1
FFTLIB FFTSG
RUN_TYPE GEO_OPT
&END
&PRINT MEDIUM
&END
&GEOOPT
OPTIMIZER BFGS
MAX_ITER 0
&END
&TOPOLOGY
coord_file C11H24.pdb
coordinate pdb
CHARGE_BETA
&END
&EWALD
units angstrom
ewald_type spme
ewald_param .44 24 6
&END
&FORCE_FIELD
PARMFILE CHM butane.pot
&END
&CELL
UNIT ANGSTROM
ABC 15.0 15.0 15.0
&END
&IO
BASIS_SET_FILE GTH_BASIS_SETS
POTENTIAL_FILE POTENTIAL
MM_POTENTIAL_FILE MM_POTENTIAL
&END
&DFT
FUNCTIONAL pade
&END
&QS
CUTOFF 50
COMMENSURATE
&END
&SCF
GUESS atomic
&END
&KIND H
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q1
&END
&KIND C
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q4
&END
&FORCE_EVAL
&QMMM
NOCOMPATIBILITY
&INTERPOLATOR
EPS_R 1.0e-14
EPS_X 1.0e-14
MAXITER 100
&END INTERPOLATOR
ECOUPL GAUSS
ABC_QM 10.0 10.0 10.0
#
# QM_KINDS
#
&QM_KIND C
mm_index 14 17 20 23
&END QM_KIND
&QM_KIND H
mm_index 15 16 18 19 21 22 24 25
&END QM_KIND
#
# MM_KINDS
#
&MM_KIND CTL2
radius 0.78
&END MM_KIND
&MM_KIND CTL3
radius 0.78
&END MM_KIND
&MM_KIND HAL2
radius 0.78
&END MM_KIND
&MM_KIND HAL3
radius 0.78
&END MM_KIND
#
# LINKS
#
&LINK
LINK_TYPE IMOMM
QM_INDEX 14
MM_INDEX 11
ALPHA 1.50
QMMM_SCALE_FACTOR 0.0
FIST_SCALE_FACTOR 0.0
RADIUS 0.80
&END LINK
&LINK
LINK_TYPE IMOMM
QM_INDEX 23
MM_INDEX 26
ALPHA 1.50
QMMM_SCALE_FACTOR 0.0
FIST_SCALE_FACTOR 0.0
RADIUS 0.80
&END LINK
#
&END QMMM
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 50
&END MGRID
&QS
&END QS
&SCF
SCF_GUESS atomic
&END SCF
&XC
&XC_FUNCTIONAL pade
&END XC_FUNCTIONAL
&END XC
&END DFT
&MM
&FORCEFIELD
parmfile butane.pot
parmtype CHM
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE spme
ALPHA .44
GMAX 24
O_SPLINE 6
&END EWALD
&END POISSON_MM
&END MM
&QMMM
ABC_QM 10.0 10.0 10.0
ECOUPL GAUSS
NOCOMPATIBILITY
MM_POTENTIAL_FILE_NAME MM_POTENTIAL
&INTERPOLATOR
EPS_R 1.0e-14
EPS_X 1.0e-14
MAXITER 100
&END INTERPOLATOR
&LINK
ALPHA 1.50
FIST_SCALE_FACTOR 0.0
LINK_TYPE IMOMM
MM_INDEX 11
QM_INDEX 14
QMMM_SCALE_FACTOR 0.0
RADIUS 0.80
&END LINK
&LINK
ALPHA 1.50
FIST_SCALE_FACTOR 0.0
LINK_TYPE IMOMM
MM_INDEX 26
QM_INDEX 23
QMMM_SCALE_FACTOR 0.0
RADIUS 0.80
&END LINK
&MM_KIND CTL2
RADIUS 0.78
&END MM_KIND
&MM_KIND CTL3
RADIUS 0.78
&END MM_KIND
&MM_KIND HAL2
RADIUS 0.78
&END MM_KIND
&MM_KIND HAL3
RADIUS 0.78
&END MM_KIND
&QM_KIND C
MM_INDEX 14 17 20 23
&END QM_KIND
&QM_KIND H
MM_INDEX 15 16 18 19 21 22 24 25
&END QM_KIND
#
# QM_KINDS
#
#
# MM_KINDS
#
#
# LINKS
#
#
&END QMMM
&SUBSYS
&CELL
ABC 15.0 15.0 15.0
UNIT ANGSTROM
&END CELL
&KIND H
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q1
&END KIND
&KIND C
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q4
&END KIND
&TOPOLOGY
CHARGE_BETA
COORD_FILE C11H24.pdb
COORDINATE pdb
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL MEDIUM
PROGRAM QMMM
PROJECT undecane
RUN_TYPE GEO_OPT
&END GLOBAL
&MOTION
&GEOOPT
MAX_ITER 0
OPTIMIZER BFGS
&END GEOOPT
&END MOTION

126
tests/QMMM/QS/regtest/C4H10-qmmm-gauss-0.inp
View file

@ -1,65 +1,63 @@
&CP2K
PROGRAM QS
PROJECT butane
IOLEVEL 1
FFTLIB FFTSG
RUN_TYPE GEO_OPT
&END
&PRINT MEDIUM
&END
&GEOOPT
OPTIMIZER BFGS
MAX_ITER 0
&END
&CELL
UNIT ANGSTROM
ABC 7.0 7.0 7.0
&END
&IO
BASIS_SET_FILE GTH_BASIS_SETS
POTENTIAL_FILE POTENTIAL
&END
&DFT
FUNCTIONAL pade
&END
&QS
CUTOFF 50
COMMENSURATE
&END
&SCF
GUESS atomic
&END
&KIND H
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q1
&END
&KIND C
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q4
&END
&COORD
C 2.613500 1.706000 3.004500
C 2.455500 3.240000 3.180500
C 3.612500 3.755000 4.046500
C 4.408500 4.809000 3.305500
H 3.641500 1.437000 3.081500
H 2.169500 1.377000 2.134500
H 2.046500 1.221000 3.696500
H 1.561500 3.506000 3.783500
H 2.435500 3.725000 2.256500
H 4.272500 3.023000 4.358500
H 3.093500 4.265000 4.865500
H 5.438500 4.649000 3.456500
H 4.113500 5.779000 3.625500
H 4.185500 4.695000 2.283500
&END
&FORCE_EVAL
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 50
&END MGRID
&QS
&END QS
&SCF
SCF_GUESS atomic
&END SCF
&XC
&XC_FUNCTIONAL pade
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 7.0 7.0 7.0
UNIT ANGSTROM
&END CELL
&COORD
C 2.613500 1.706000 3.004500
C 2.455500 3.240000 3.180500
C 3.612500 3.755000 4.046500
C 4.408500 4.809000 3.305500
H 3.641500 1.437000 3.081500
H 2.169500 1.377000 2.134500
H 2.046500 1.221000 3.696500
H 1.561500 3.506000 3.783500
H 2.435500 3.725000 2.256500
H 4.272500 3.023000 4.358500
H 3.093500 4.265000 4.865500
H 5.438500 4.649000 3.456500
H 4.113500 5.779000 3.625500
H 4.185500 4.695000 2.283500
&END COORD
&KIND H
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q1
&END KIND
&KIND C
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q4
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PROGRAM QS
PROJECT butane
RUN_TYPE GEO_OPT
PRINT_LEVEL MEDIUM
&END GLOBAL
&MOTION
&GEOOPT
MAX_ITER 0
OPTIMIZER BFGS
&END GEOOPT
&END MOTION

193
tests/QMMM/QS/regtest/C4H10-qmmm-gauss-1.inp
View file

@ -1,101 +1,98 @@
&CP2K
PROGRAM QMMM
PROJECT butane
IOLEVEL 1
FFTLIB FFTSG
RUN_TYPE GEO_OPT
&END
&PRINT MEDIUM
&END
&GEOOPT
OPTIMIZER BFGS
MAX_ITER 0
&END
&TOPOLOGY
coord_file butane.pdb
coordinate pdb
CHARGE_BETA
&END
&EWALD
units angstrom
ewald_type spme
ewald_param .44 24 6
&END
&FORCE_FIELD
PARMFILE CHM butane.pot
&END
FIXME CHECK CHARGE
&CELL
UNIT ANGSTROM
ABC 24.955 24.955 24.955
&END
&IO
BASIS_SET_FILE GTH_BASIS_SETS
POTENTIAL_FILE POTENTIAL
&END
&DFT
FUNCTIONAL pade
&END
&QS
CUTOFF 50
COMMENSURATE
&END
&SCF
GUESS atomic
&END
&KIND H
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q1
&END
&KIND C
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q4
&END
&FORCE_EVAL
&QMMM
NOCOMPATIBILITY
&INTERPOLATOR
EPS_R 1.0e-14
EPS_X 1.0e-14
MAXITER 100
&END INTERPOLATOR
ECOUPL GAUSS
ABC_QM 7.0 7.0 7.0
#
# QM_KINDS
#
&QM_KIND C
mm_index 1 5 8 11
&END QM_KIND
&QM_KIND H
mm_index 2 3 4 6 7 9 10 12 13 14
&END QM_KIND
#
# MM_KINDS
#
&MM_KIND CTL3
radius 0.78
&END MM_KIND
&MM_KIND HAL3
radius 0.78
&END MM_KIND
#
# LINKS
#
#
&END QMMM
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 50
&END MGRID
&QS
&END QS
&SCF
SCF_GUESS atomic
&END SCF
&XC
&XC_FUNCTIONAL pade
&END XC_FUNCTIONAL
&END XC
&END DFT
&MM
&FORCEFIELD
parmfile butane.pot
parmtype CHM
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE spme
ALPHA .44
GMAX 24
O_SPLINE 6
&END EWALD
&END POISSON_MM
&END MM
&QMMM
ABC_QM 7.0 7.0 7.0
ECOUPL GAUSS
NOCOMPATIBILITY
&INTERPOLATOR
EPS_R 1.0e-14
EPS_X 1.0e-14
MAXITER 100
&END INTERPOLATOR
&MM_KIND CTL3
RADIUS 0.78
&END MM_KIND
&MM_KIND HAL3
RADIUS 0.78
&END MM_KIND
&QM_KIND C
MM_INDEX 1 5 8 11
&END QM_KIND
&QM_KIND H
MM_INDEX 2 3 4 6 7 9 10 12 13 14
&END QM_KIND
#
# QM_KINDS
#
#
# MM_KINDS
#
#
# LINKS
#
#
&END QMMM
&SUBSYS
&CELL
ABC 24.955 24.955 24.955
UNIT ANGSTROM
&END CELL
&KIND H
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q1
&END KIND
&KIND C
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q4
&END KIND
&TOPOLOGY
CHARGE_BETA
COORD_FILE butane.pdb
COORDINATE pdb
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL MEDIUM
PROGRAM QMMM
PROJECT butane
RUN_TYPE GEO_OPT
&END GLOBAL
&MOTION
&GEOOPT
MAX_ITER 0
OPTIMIZER BFGS
&END GEOOPT
&END MOTION

238
tests/QMMM/QS/regtest/C4H10-qmmm-gauss-10.inp
View file

@ -1,124 +1,120 @@
&CP2K
PROGRAM QMMM
PROJECT butane
IOLEVEL 1
FFTLIB FFTSG
RUN_TYPE GEO_OPT
&END
&PRINT MEDIUM
V_QMMM
&END
&GEOOPT
OPTIMIZER BFGS
MAX_ITER 1
&END
&TOPOLOGY
coord_file butane.pdb
coordinate pdb
CHARGE_BETA
&END
&EWALD
units angstrom
ewald_type spme
ewald_param .44 24 6
&END
&FORCE_FIELD
PARMFILE CHM butane.pot
&END
&CELL
UNIT ANGSTROM
ABC 15.0 15.0 15.0
&END
&IO
BASIS_SET_FILE GTH_BASIS_SETS
POTENTIAL_FILE POTENTIAL
&END
&DFT
FUNCTIONAL pade
&END
&QS
CUTOFF 50
COMMENSURATE
&END
&SCF
GUESS atomic
&END
&KIND F
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q7
&END
&KIND H
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q1
&END
&KIND C
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q4
&END
&FORCE_EVAL
&QMMM
NOCOMPATIBILITY
&INTERPOLATOR
EPS_R 1.0e-14
EPS_X 1.0e-14
MAXITER 100
&END INTERPOLATOR
ECOUPL GAUSS
ABC_QM 7.0 7.0 7.0
#
# QM_KINDS
#
&QM_KIND C
mm_index 5 8
&END QM_KIND
&QM_KIND H
mm_index 6 7 9 10
&END QM_KIND
#
# MM_KINDS
#
&MM_KIND CTL3
radius 0.78
&END MM_KIND
&MM_KIND HAL3
radius 0.78
&END MM_KIND
#
# LINKS
#
&LINK
LINK_TYPE IMOMM
QM_INDEX 5
MM_INDEX 1
ALPHA 1.50
QM_KIND F
FIST_SCALE_FACTOR 0.0
RADIUS 0.80
&END LINK
&LINK
LINK_TYPE IMOMM
QM_INDEX 8
QM_KIND F
MM_INDEX 11
ALPHA 1.50
FIST_SCALE_FACTOR 0.0
RADIUS 0.80
&END LINK
#
&END QMMM
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 50
&END MGRID
&QS
&END QS
&SCF
SCF_GUESS atomic
&END SCF
&XC
&XC_FUNCTIONAL pade
&END XC_FUNCTIONAL
&END XC
&END DFT
&MM
&FORCEFIELD
parmfile butane.pot
parmtype CHM
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE spme
ALPHA .44
GMAX 24
O_SPLINE 6
&END EWALD
&END POISSON_MM
&END MM
&QMMM
ABC_QM 7.0 7.0 7.0
ECOUPL GAUSS
NOCOMPATIBILITY
&INTERPOLATOR
EPS_R 1.0e-14
EPS_X 1.0e-14
MAXITER 100
&END INTERPOLATOR
&LINK
ALPHA 1.50
FIST_SCALE_FACTOR 0.0
LINK_TYPE IMOMM
MM_INDEX 1
QM_INDEX 5
QM_KIND F
RADIUS 0.80
&END LINK
&LINK
ALPHA 1.50
FIST_SCALE_FACTOR 0.0
LINK_TYPE IMOMM
MM_INDEX 11
QM_INDEX 8
QM_KIND F
RADIUS 0.80
&END LINK
&MM_KIND CTL3
RADIUS 0.78
&END MM_KIND
&MM_KIND HAL3
RADIUS 0.78
&END MM_KIND
&QM_KIND C
MM_INDEX 5 8
&END QM_KIND
&QM_KIND H
MM_INDEX 6 7 9 10
&END QM_KIND
#
# QM_KINDS
#
#
# MM_KINDS
#
#
# LINKS
#
#
&END QMMM
&SUBSYS
&CELL
ABC 15.0 15.0 15.0
UNIT ANGSTROM
&END CELL
&KIND F
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q7
&END KIND
&KIND H
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q1
&END KIND
&KIND C
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q4
&END KIND
&TOPOLOGY
CHARGE_BETA
COORD_FILE butane.pdb
COORDINATE pdb
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL MEDIUM
PROGRAM QMMM
PROJECT butane
RUN_TYPE GEO_OPT
&END GLOBAL
&MOTION
&GEOOPT
MAX_ITER 1
OPTIMIZER BFGS
&END GEOOPT
&END MOTION

226
tests/QMMM/QS/regtest/C4H10-qmmm-gauss-11.inp
View file

@ -1,118 +1,114 @@
&CP2K
PROGRAM QMMM
PROJECT butane
IOLEVEL 1
FFTLIB FFTSG
RUN_TYPE GEO_OPT
&END
&PRINT MEDIUM
V_QMMM
&END
&GEOOPT
OPTIMIZER BFGS
MAX_ITER 1
&END
&TOPOLOGY
coord_file butane.pdb
coordinate pdb
CHARGE_BETA
&END
&EWALD
units angstrom
ewald_type spme
ewald_param .44 24 6
&END
&FORCE_FIELD
PARMFILE CHM butane.pot
&END
&CELL
UNIT ANGSTROM
ABC 15.0 15.0 15.0
&END
&IO
BASIS_SET_FILE GTH_BASIS_SETS
POTENTIAL_FILE POTENTIAL
&END
&DFT
FUNCTIONAL pade
&END
&QS
CUTOFF 50
COMMENSURATE
&END
&SCF
GUESS atomic
&END
&KIND F
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q7
&END
&KIND H
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q1
&END
&KIND C
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q4
&END
&FORCE_EVAL
&QMMM
NOCOMPATIBILITY
&INTERPOLATOR
EPS_R 1.0e-14
EPS_X 1.0e-14
MAXITER 100
&END INTERPOLATOR
ECOUPL GAUSS
ABC_QM 7.0 7.0 7.0
#
# QM_KINDS
#
&QM_KIND C
mm_index 5 8
&END QM_KIND
&QM_KIND H
mm_index 6 7 9 10
&END QM_KIND
#
# MM_KINDS
#
&MM_KIND CTL3
radius 0.78
&END MM_KIND
&MM_KIND HAL3
radius 0.78
&END MM_KIND
#
# LINKS
#
&LINK
LINK_TYPE PSEUDO
QM_INDEX 5
MM_INDEX 1
QM_KIND F
&END LINK
&LINK
LINK_TYPE PSEUDO
QM_INDEX 8
MM_INDEX 11
QM_KIND F
&END LINK
#
&END QMMM
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 50
&END MGRID
&QS
&END QS
&SCF
SCF_GUESS atomic
&END SCF
&XC
&XC_FUNCTIONAL pade
&END XC_FUNCTIONAL
&END XC
&END DFT
&MM
&FORCEFIELD
parmfile butane.pot
parmtype CHM
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE spme
ALPHA .44
GMAX 24
O_SPLINE 6
&END EWALD
&END POISSON_MM
&END MM
&QMMM
ABC_QM 7.0 7.0 7.0
ECOUPL GAUSS
NOCOMPATIBILITY
&INTERPOLATOR
EPS_R 1.0e-14
EPS_X 1.0e-14
MAXITER 100
&END INTERPOLATOR
&LINK
LINK_TYPE PSEUDO
MM_INDEX 1
QM_INDEX 5
QM_KIND F
&END LINK
&LINK
LINK_TYPE PSEUDO
MM_INDEX 11
QM_INDEX 8
QM_KIND F
&END LINK
&MM_KIND CTL3
RADIUS 0.78
&END MM_KIND
&MM_KIND HAL3
RADIUS 0.78
&END MM_KIND
&QM_KIND C
MM_INDEX 5 8
&END QM_KIND
&QM_KIND H
MM_INDEX 6 7 9 10
&END QM_KIND
#
# QM_KINDS
#
#
# MM_KINDS
#
#
# LINKS
#
#
&END QMMM
&SUBSYS
&CELL
ABC 15.0 15.0 15.0
UNIT ANGSTROM
&END CELL
&KIND F
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q7
&END KIND
&KIND H
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q1
&END KIND
&KIND C
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q4
&END KIND
&TOPOLOGY
CHARGE_BETA
COORD_FILE butane.pdb
COORDINATE pdb
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL MEDIUM
PROGRAM QMMM
PROJECT butane
RUN_TYPE GEO_OPT
&END GLOBAL
&MOTION
&GEOOPT
MAX_ITER 1
OPTIMIZER BFGS
&END GEOOPT
&END MOTION

225
tests/QMMM/QS/regtest/C4H10-qmmm-gauss-2.inp
View file

@ -1,117 +1,114 @@
&CP2K
PROGRAM QMMM
PROJECT butane
IOLEVEL 1
FFTLIB FFTSG
RUN_TYPE GEO_OPT
&END
&PRINT MEDIUM
V_QMMM
&END
&GEOOPT
OPTIMIZER BFGS
MAX_ITER 1
&END
&TOPOLOGY
coord_file butane.pdb
coordinate pdb
CHARGE_BETA
&END
&EWALD
units angstrom
ewald_type spme
ewald_param .44 24 6
&END
&FORCE_FIELD
PARMFILE CHM butane.pot
&END
&CELL
UNIT ANGSTROM
ABC 15.0 15.0 15.0
&END
&IO
BASIS_SET_FILE GTH_BASIS_SETS
POTENTIAL_FILE POTENTIAL
&END
&DFT
FUNCTIONAL pade
&END
&QS
CUTOFF 50
COMMENSURATE
&END
&SCF
GUESS atomic
&END
&KIND H
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q1
&END
&KIND C
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q4
&END
&FORCE_EVAL
&QMMM
NOCOMPATIBILITY
&INTERPOLATOR
EPS_R 1.0e-14
EPS_X 1.0e-14
MAXITER 100
&END INTERPOLATOR
ECOUPL GAUSS
ABC_QM 7.0 7.0 7.0
#
# QM_KINDS
#
&QM_KIND C
mm_index 5 8
&END QM_KIND
&QM_KIND H
mm_index 6 7 9 10
&END QM_KIND
#
# MM_KINDS
#
&MM_KIND CTL3
radius 0.78
&END MM_KIND
&MM_KIND HAL3
radius 0.78
&END MM_KIND
#
# LINKS
#
&LINK
LINK_TYPE IMOMM
QM_INDEX 5
MM_INDEX 1
ALPHA 1.50
FIST_SCALE_FACTOR 0.0
RADIUS 0.80
&END LINK
&LINK
LINK_TYPE IMOMM
QM_INDEX 8
MM_INDEX 11
ALPHA 1.50
FIST_SCALE_FACTOR 0.0
RADIUS 0.80
&END LINK
#
&END QMMM
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 50
&END MGRID
&QS
&END QS
&SCF
SCF_GUESS atomic
&END SCF
&XC
&XC_FUNCTIONAL pade
&END XC_FUNCTIONAL
&END XC
&END DFT
&MM
&FORCEFIELD
parmfile butane.pot
parmtype CHM
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE spme
ALPHA .44
GMAX 24
O_SPLINE 6
&END EWALD
&END POISSON_MM
&END MM
&QMMM
ABC_QM 7.0 7.0 7.0
ECOUPL GAUSS
NOCOMPATIBILITY
&INTERPOLATOR
EPS_R 1.0e-14
EPS_X 1.0e-14
MAXITER 100
&END INTERPOLATOR
&LINK
ALPHA 1.50
FIST_SCALE_FACTOR 0.0
LINK_TYPE IMOMM
MM_INDEX 1
QM_INDEX 5
RADIUS 0.80
&END LINK
&LINK
ALPHA 1.50
FIST_SCALE_FACTOR 0.0
LINK_TYPE IMOMM
MM_INDEX 11
QM_INDEX 8
RADIUS 0.80
&END LINK
&MM_KIND CTL3
RADIUS 0.78
&END MM_KIND
&MM_KIND HAL3
RADIUS 0.78
&END MM_KIND
&QM_KIND C
MM_INDEX 5 8
&END QM_KIND
&QM_KIND H
MM_INDEX 6 7 9 10
&END QM_KIND
#
# QM_KINDS
#
#
# MM_KINDS
#
#
# LINKS
#
#
&END QMMM
&SUBSYS
&CELL
ABC 15.0 15.0 15.0
UNIT ANGSTROM
&END CELL
&KIND H
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q1
&END KIND
&KIND C
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q4
&END KIND
&TOPOLOGY
CHARGE_BETA
COORD_FILE butane.pdb
COORDINATE pdb
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL MEDIUM
PROGRAM QMMM
PROJECT butane
RUN_TYPE GEO_OPT
&END GLOBAL
&MOTION
&GEOOPT
MAX_ITER 1
OPTIMIZER BFGS
&END GEOOPT
&END MOTION

236
tests/QMMM/QS/regtest/C4H10-qmmm-gauss-3.inp
View file

@ -1,123 +1,119 @@
&CP2K
PROGRAM QMMM
PROJECT butane
IOLEVEL 1
FFTLIB FFTSG
RUN_TYPE MD
&END
&PRINT MEDIUM
&END
&MD
ensemble: nve ensemble type (nve,nvt,npt_i,npt_f)
steps: 3 total number of steps
timestep: 0.5 fs time step [fs]
temperature: 298 temperature [K]
restart: init start type (init,pos,posvel)
print files 100
print screen 1
&END
&TOPOLOGY
coord_file butane.pdb
coordinate pdb
CHARGE_BETA
&END
&EWALD
units angstrom
ewald_type spme
ewald_param .44 24 6
&END
&FORCE_FIELD
PARMFILE CHM butane.pot
&END
&CELL
UNIT ANGSTROM
ABC 15.0 15.0 15.0
&END
&IO
BASIS_SET_FILE GTH_BASIS_SETS
POTENTIAL_FILE POTENTIAL
&END
&DFT
FUNCTIONAL pade
&END
&QS
CUTOFF 50
COMMENSURATE
&END
&SCF
GUESS atomic
&END
&KIND H
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q1
&END
&KIND C
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q4
&END
&FORCE_EVAL
&QMMM
NOCOMPATIBILITY
&INTERPOLATOR
EPS_R 1.0e-14
EPS_X 1.0e-14
MAXITER 100
&END INTERPOLATOR
ECOUPL GAUSS
ABC_QM 7.0 7.0 7.0
#
# QM_KINDS
#
&QM_KIND C
mm_index 5 8
&END QM_KIND
&QM_KIND H
mm_index 6 7 9 10
&END QM_KIND
#
# MM_KINDS
#
&MM_KIND CTL3
radius 0.78
&END MM_KIND
&MM_KIND HAL3
radius 0.78
&END MM_KIND
#
# LINKS
#
&LINK
LINK_TYPE IMOMM
QM_INDEX 5
MM_INDEX 1
ALPHA 1.50
QMMM_SCALE_FACTOR 0.0
FIST_SCALE_FACTOR 0.0
RADIUS 0.80
&END LINK
&LINK
LINK_TYPE IMOMM
QM_INDEX 8
MM_INDEX 11
ALPHA 1.50
QMMM_SCALE_FACTOR 0.0
FIST_SCALE_FACTOR 0.0
RADIUS 0.80
&END LINK
#
&END QMMM
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 50
&END MGRID
&QS
&END QS
&SCF
SCF_GUESS atomic
&END SCF
&XC
&XC_FUNCTIONAL pade
&END XC_FUNCTIONAL
&END XC
&END DFT
&MM
&FORCEFIELD
parmfile butane.pot
parmtype CHM
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE spme
ALPHA .44
GMAX 24
O_SPLINE 6
&END EWALD
&END POISSON_MM
&END MM
&QMMM
ABC_QM 7.0 7.0 7.0
ECOUPL GAUSS
NOCOMPATIBILITY
&INTERPOLATOR
EPS_R 1.0e-14
EPS_X 1.0e-14
MAXITER 100
&END INTERPOLATOR
&LINK
ALPHA 1.50
FIST_SCALE_FACTOR 0.0
LINK_TYPE IMOMM
MM_INDEX 1
QM_INDEX 5
QMMM_SCALE_FACTOR 0.0
RADIUS 0.80
&END LINK
&LINK
ALPHA 1.50
FIST_SCALE_FACTOR 0.0
LINK_TYPE IMOMM
MM_INDEX 11
QM_INDEX 8
QMMM_SCALE_FACTOR 0.0
RADIUS 0.80
&END LINK
&MM_KIND CTL3
RADIUS 0.78
&END MM_KIND
&MM_KIND HAL3
RADIUS 0.78
&END MM_KIND
&QM_KIND C
MM_INDEX 5 8
&END QM_KIND
&QM_KIND H
MM_INDEX 6 7 9 10
&END QM_KIND
#
# QM_KINDS
#
#
# MM_KINDS
#
#
# LINKS
#
#
&END QMMM
&SUBSYS
&CELL
ABC 15.0 15.0 15.0
UNIT ANGSTROM
&END CELL
&KIND H
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q1
&END KIND
&KIND C
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q4
&END KIND
&TOPOLOGY
CHARGE_BETA
COORD_FILE butane.pdb
COORDINATE pdb
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL MEDIUM
PROGRAM QMMM
PROJECT butane
RUN_TYPE MD
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 3
TIMESTEP 0.5
TEMPERATURE 298
RESTART INIT
&END MD
&END MOTION

228
tests/QMMM/QS/regtest/C4H10-qmmm-gauss-4.inp
View file

@ -1,119 +1,115 @@
&CP2K
PROGRAM QMMM
PROJECT butane
IOLEVEL 1
FFTLIB FFTSG
RUN_TYPE MD
&END
&PRINT MEDIUM
&END
&MD
ensemble: nve ensemble type (nve,nvt,npt_i,npt_f)
steps: 3 total number of steps
timestep: 0.5 fs time step [fs]
temperature: 298 temperature [K]
restart: init start type (init,pos,posvel)
print files 100
print screen 1
&END
&TOPOLOGY
coord_file butane.pdb
coordinate pdb
CHARGE_BETA
&END
&EWALD
units angstrom
ewald_type spme
ewald_param .44 24 6
&END
&FORCE_FIELD
PARMFILE CHM butane.pot
&END
&CELL
UNIT ANGSTROM
ABC 15.0 15.0 15.0
&END
&IO
BASIS_SET_FILE GTH_BASIS_SETS
POTENTIAL_FILE POTENTIAL
&END
&DFT
FUNCTIONAL pade
&END
&QS
CUTOFF 50
COMMENSURATE
&END
&SCF
GUESS atomic
&END
&KIND H
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q1
&END
&KIND C
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q4
&END
&FORCE_EVAL
&QMMM
NOCOMPATIBILITY
&INTERPOLATOR
EPS_R 1.0e-14
EPS_X 1.0e-14
MAXITER 100
&END INTERPOLATOR
ECOUPL GAUSS
ABC_QM 7.0 7.0 7.0
#
# QM_KINDS
#
&QM_KIND C
mm_index 5 8
&END QM_KIND
&QM_KIND H
mm_index 6 7 9 10
&END QM_KIND
#
# MM_KINDS
#
&MM_KIND CTL3
radius 0.78
&END MM_KIND
&MM_KIND HAL3
radius 0.78
&END MM_KIND
#
# LINKS
#
&LINK
LINK_TYPE IMOMM
QM_INDEX 5
MM_INDEX 1
ALPHA 1.50
RADIUS 0.80
&END LINK
&LINK
LINK_TYPE IMOMM
QM_INDEX 8
MM_INDEX 11
ALPHA 1.50
RADIUS 0.80
&END LINK
#
&END QMMM
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 50
&END MGRID
&QS
&END QS
&SCF
SCF_GUESS atomic
&END SCF
&XC
&XC_FUNCTIONAL pade
&END XC_FUNCTIONAL
&END XC
&END DFT
&MM
&FORCEFIELD
parmfile butane.pot
parmtype CHM
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE spme
ALPHA .44
GMAX 24
O_SPLINE 6
&END EWALD
&END POISSON_MM
&END MM
&QMMM
ABC_QM 7.0 7.0 7.0
ECOUPL GAUSS
NOCOMPATIBILITY
&INTERPOLATOR
EPS_R 1.0e-14
EPS_X 1.0e-14
MAXITER 100
&END INTERPOLATOR
&LINK
ALPHA 1.50
LINK_TYPE IMOMM
MM_INDEX 1
QM_INDEX 5
RADIUS 0.80
&END LINK
&LINK
ALPHA 1.50
LINK_TYPE IMOMM
MM_INDEX 11
QM_INDEX 8
RADIUS 0.80
&END LINK
&MM_KIND CTL3
RADIUS 0.78
&END MM_KIND
&MM_KIND HAL3
RADIUS 0.78
&END MM_KIND
&QM_KIND C
MM_INDEX 5 8
&END QM_KIND
&QM_KIND H
MM_INDEX 6 7 9 10
&END QM_KIND
#
# QM_KINDS
#
#
# MM_KINDS
#
#
# LINKS
#
#
&END QMMM
&SUBSYS
&CELL
ABC 15.0 15.0 15.0
UNIT ANGSTROM
&END CELL
&KIND H
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q1
&END KIND
&KIND C
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q4
&END KIND
&TOPOLOGY
CHARGE_BETA
COORD_FILE butane.pdb
COORDINATE pdb
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL MEDIUM
PROGRAM QMMM
PROJECT butane
RUN_TYPE MD
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 3
TIMESTEP 0.5
TEMPERATURE 298
RESTART INIT
&END MD
&END MOTION

238
tests/QMMM/QS/regtest/C4H10-qmmm-gauss-5.inp
View file

@ -1,124 +1,120 @@
&CP2K
PROGRAM QMMM
PROJECT butane
IOLEVEL 1
FFTLIB FFTSG
RUN_TYPE MD
&END
&PRINT MEDIUM
&END
&MD
ensemble: nve ensemble type (nve,nvt,npt_i,npt_f)
steps: 3 total number of steps
timestep: 0.5 fs time step [fs]
temperature: 298 temperature [K]
restart: init start type (init,pos,posvel)
print files 100
print screen 1
&END
&TOPOLOGY
coord_file butane.pdb
coordinate pdb
CHARGE_BETA
&END
&EWALD
units angstrom
ewald_type spme
ewald_param .44 24 6
&END
&FORCE_FIELD
PARMFILE CHM butane.pot
&END
&CELL
UNIT ANGSTROM
ABC 15.0 15.0 15.0
&END
&IO
BASIS_SET_FILE GTH_BASIS_SETS
POTENTIAL_FILE POTENTIAL
&END
&DFT
FUNCTIONAL pade
&END
&QS
CUTOFF 50
COMMENSURATE
&END
&SCF
GUESS atomic
&END
&KIND H
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q1
&END
&KIND C
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q4
&END
&FORCE_EVAL
&QMMM
NOCOMPATIBILITY
&INTERPOLATOR
EPS_R 1.0e-14
EPS_X 1.0e-14
MAXITER 100
&END INTERPOLATOR
ECOUPL GAUSS
ABC_QM 7.0 7.0 7.0
#
# QM_KINDS
#
&QM_KIND C
mm_index 5 8
&END QM_KIND
&QM_KIND H
mm_index 6 7 9 10
&END QM_KIND
#
# MM_KINDS
#
&MM_KIND CTL3
radius 0.78
&END MM_KIND
&MM_KIND HAL3
radius 0.78
&END MM_KIND
#
# LINKS
#
&LINK
LINK_TYPE IMOMM
QM_INDEX 5
MM_INDEX 1
ALPHA 1.50
RADIUS 0.80
&MOVE_MM_CHARGE
MM1 1
MM2 2
ALPHA 0.5
&END MOVE_MM_CHARGE
&END LINK
&LINK
LINK_TYPE IMOMM
QM_INDEX 8
MM_INDEX 11
ALPHA 1.50
RADIUS 0.80
&END LINK
#
&END QMMM
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 50
&END MGRID
&QS
&END QS
&SCF
SCF_GUESS atomic
&END SCF
&XC
&XC_FUNCTIONAL pade
&END XC_FUNCTIONAL
&END XC
&END DFT
&MM
&FORCEFIELD
parmfile butane.pot
parmtype CHM
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE spme
ALPHA .44
GMAX 24
O_SPLINE 6
&END EWALD
&END POISSON_MM
&END MM
&QMMM
ABC_QM 7.0 7.0 7.0
ECOUPL GAUSS
NOCOMPATIBILITY
&INTERPOLATOR
EPS_R 1.0e-14
EPS_X 1.0e-14
MAXITER 100
&END INTERPOLATOR
&LINK
ALPHA 1.50
LINK_TYPE IMOMM
MM_INDEX 1
QM_INDEX 5
RADIUS 0.80
&MOVE_MM_CHARGE
ALPHA 0.5
MM1 1
MM2 2
&END MOVE_MM_CHARGE
&END LINK
&LINK
ALPHA 1.50
LINK_TYPE IMOMM
MM_INDEX 11
QM_INDEX 8
RADIUS 0.80
&END LINK
&MM_KIND CTL3
RADIUS 0.78
&END MM_KIND
&MM_KIND HAL3
RADIUS 0.78
&END MM_KIND
&QM_KIND C
MM_INDEX 5 8
&END QM_KIND
&QM_KIND H
MM_INDEX 6 7 9 10
&END QM_KIND
#
# QM_KINDS
#
#
# MM_KINDS
#
#
# LINKS
#
#
&END QMMM
&SUBSYS
&CELL
ABC 15.0 15.0 15.0
UNIT ANGSTROM
&END CELL
&KIND H
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q1
&END KIND
&KIND C
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q4
&END KIND
&TOPOLOGY
CHARGE_BETA
COORD_FILE butane.pdb
COORDINATE pdb
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL MEDIUM
PROGRAM QMMM
PROJECT butane
RUN_TYPE MD
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 3
TIMESTEP 0.5
TEMPERATURE 298
RESTART INIT
&END MD
&END MOTION

258
tests/QMMM/QS/regtest/C4H10-qmmm-gauss-6.inp
View file

@ -1,134 +1,130 @@
&CP2K
PROGRAM QMMM
PROJECT butane
IOLEVEL 1
FFTLIB FFTSG
RUN_TYPE MD
&END
&PRINT MEDIUM
&END
&MD
ensemble: nve ensemble type (nve,nvt,npt_i,npt_f)
steps: 3 total number of steps
timestep: 0.5 fs time step [fs]
temperature: 298 temperature [K]
restart: init start type (init,pos,posvel)
print files 100
print screen 1
&END
&TOPOLOGY
coord_file butane.pdb
coordinate pdb
CHARGE_BETA
&END
&EWALD
units angstrom
ewald_type spme
ewald_param .44 24 6
&END
&FORCE_FIELD
PARMFILE CHM butane.pot
&END
&CELL
UNIT ANGSTROM
ABC 15.0 15.0 15.0
&END
&IO
BASIS_SET_FILE GTH_BASIS_SETS
POTENTIAL_FILE POTENTIAL
&END
&DFT
FUNCTIONAL pade
&END
&QS
CUTOFF 50
COMMENSURATE
&END
&SCF
GUESS atomic
&END
&KIND H
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q1
&END
&KIND C
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q4
&END
&FORCE_EVAL
&QMMM
NOCOMPATIBILITY
&INTERPOLATOR
EPS_R 1.0e-14
EPS_X 1.0e-14
MAXITER 100
&END INTERPOLATOR
ECOUPL GAUSS
ABC_QM 7.0 7.0 7.0
#
# QM_KINDS
#
&QM_KIND C
mm_index 5 8
&END QM_KIND
&QM_KIND H
mm_index 6 7 9 10
&END QM_KIND
#
# MM_KINDS
#
&MM_KIND CTL3
radius 0.78
&END MM_KIND
&MM_KIND HAL3
radius 0.78
&END MM_KIND
#
# LINKS
#
&LINK
LINK_TYPE IMOMM
QM_INDEX 5
MM_INDEX 1
ALPHA 1.50
RADIUS 0.80
&MOVE_MM_CHARGE
MM1 1
MM2 2
ALPHA 0.5
&END MOVE_MM_CHARGE
&MOVE_MM_CHARGE
MM1 1
MM2 3
ALPHA 0.5
&END MOVE_MM_CHARGE
&MOVE_MM_CHARGE
MM1 1
MM2 4
ALPHA 0.5
&END MOVE_MM_CHARGE
&END LINK
&LINK
LINK_TYPE IMOMM
QM_INDEX 8
MM_INDEX 11
ALPHA 1.50
RADIUS 0.80
&END LINK
#
&END QMMM
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 50
&END MGRID
&QS
&END QS
&SCF
SCF_GUESS atomic
&END SCF
&XC
&XC_FUNCTIONAL pade
&END XC_FUNCTIONAL
&END XC
&END DFT
&MM
&FORCEFIELD
parmfile butane.pot
parmtype CHM
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE spme
ALPHA .44
GMAX 24
O_SPLINE 6
&END EWALD
&END POISSON_MM
&END MM
&QMMM
ABC_QM 7.0 7.0 7.0
ECOUPL GAUSS
NOCOMPATIBILITY
&INTERPOLATOR
EPS_R 1.0e-14
EPS_X 1.0e-14
MAXITER 100
&END INTERPOLATOR
&LINK
ALPHA 1.50
LINK_TYPE IMOMM
MM_INDEX 1
QM_INDEX 5
RADIUS 0.80
&MOVE_MM_CHARGE
ALPHA 0.5
MM1 1
MM2 2
&END MOVE_MM_CHARGE
&MOVE_MM_CHARGE
ALPHA 0.5
MM1 1
MM2 3
&END MOVE_MM_CHARGE
&MOVE_MM_CHARGE
ALPHA 0.5
MM1 1
MM2 4
&END MOVE_MM_CHARGE
&END LINK
&LINK
ALPHA 1.50
LINK_TYPE IMOMM
MM_INDEX 11
QM_INDEX 8
RADIUS 0.80
&END LINK
&MM_KIND CTL3
RADIUS 0.78
&END MM_KIND
&MM_KIND HAL3
RADIUS 0.78
&END MM_KIND
&QM_KIND C
MM_INDEX 5 8
&END QM_KIND
&QM_KIND H
MM_INDEX 6 7 9 10
&END QM_KIND
#
# QM_KINDS
#
#
# MM_KINDS
#
#
# LINKS
#
#
&END QMMM
&SUBSYS
&CELL
ABC 15.0 15.0 15.0
UNIT ANGSTROM
&END CELL
&KIND H
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q1
&END KIND
&KIND C
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q4
&END KIND
&TOPOLOGY
CHARGE_BETA
COORD_FILE butane.pdb
COORDINATE pdb
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL MEDIUM
PROGRAM QMMM
PROJECT butane
RUN_TYPE MD
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 3
TIMESTEP 0.5
TEMPERATURE 298
RESTART INIT
&END MD
&END MOTION

302
tests/QMMM/QS/regtest/C4H10-qmmm-gauss-7.inp
View file

@ -1,156 +1,152 @@
&CP2K
PROGRAM QMMM
PROJECT butane
IOLEVEL 1
FFTLIB FFTSG
RUN_TYPE MD
&END
&PRINT MEDIUM
&END
&MD
ensemble: nve ensemble type (nve,nvt,npt_i,npt_f)
steps: 3 total number of steps
timestep: 0.5 fs time step [fs]
temperature: 298 temperature [K]
restart: init start type (init,pos,posvel)
print files 100
print screen 1
&END
&TOPOLOGY
coord_file butane.pdb
coordinate pdb
CHARGE_BETA
&END
&EWALD
units angstrom
ewald_type spme
ewald_param .44 24 6
&END
&FORCE_FIELD
PARMFILE CHM butane.pot
&END
&CELL
UNIT ANGSTROM
ABC 15.0 15.0 15.0
&END
&IO
BASIS_SET_FILE GTH_BASIS_SETS
POTENTIAL_FILE POTENTIAL
&END
&DFT
FUNCTIONAL pade
&END
&QS
CUTOFF 50
COMMENSURATE
&END
&SCF
GUESS atomic
&END
&KIND H
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q1
&END
&KIND C
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q4
&END
&FORCE_EVAL
&QMMM
NOCOMPATIBILITY
&INTERPOLATOR
EPS_R 1.0e-14
EPS_X 1.0e-14
MAXITER 100
&END INTERPOLATOR
ECOUPL GAUSS
ABC_QM 7.0 7.0 7.0
#
# QM_KINDS
#
&QM_KIND C
mm_index 5 8
&END QM_KIND
&QM_KIND H
mm_index 6 7 9 10
&END QM_KIND
#
# MM_KINDS
#
&MM_KIND CTL3
radius 0.78
&END MM_KIND
&MM_KIND HAL3
radius 0.78
&END MM_KIND
#
# LINKS
#
&LINK
LINK_TYPE IMOMM
QM_INDEX 5
MM_INDEX 1
ALPHA 1.50
RADIUS 0.80
&MOVE_MM_CHARGE
MM1 1
MM2 2
ALPHA 0.5
&END MOVE_MM_CHARGE
&MOVE_MM_CHARGE
MM1 1
MM2 3
ALPHA 0.5
&END MOVE_MM_CHARGE
&MOVE_MM_CHARGE
MM1 1
MM2 4
ALPHA 0.5
&END MOVE_MM_CHARGE
&END LINK
&LINK
LINK_TYPE IMOMM
QM_INDEX 8
MM_INDEX 11
ALPHA 1.50
RADIUS 0.80
&MOVE_MM_CHARGE
MM1 11
MM2 12
ALPHA 0.5
&END MOVE_MM_CHARGE
&MOVE_MM_CHARGE
MM1 11
MM2 13
ALPHA 0.5
&END MOVE_MM_CHARGE
&MOVE_MM_CHARGE
MM1 11
MM2 14
ALPHA 0.5
&END MOVE_MM_CHARGE
&ADD_MM_CHARGE
MM1 11
MM2 8
ALPHA 2
RADIUS 0.78
CHARGE 0.2
&END ADD_MM_CHARGE
&END LINK
#
&END QMMM
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 50
&END MGRID
&QS
&END QS
&SCF
SCF_GUESS atomic
&END SCF
&XC
&XC_FUNCTIONAL pade
&END XC_FUNCTIONAL
&END XC
&END DFT
&MM
&FORCEFIELD
parmfile butane.pot
parmtype CHM
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE spme
ALPHA .44
GMAX 24
O_SPLINE 6
&END EWALD
&END POISSON_MM
&END MM
&QMMM
ABC_QM 7.0 7.0 7.0
ECOUPL GAUSS
NOCOMPATIBILITY
&INTERPOLATOR
EPS_R 1.0e-14
EPS_X 1.0e-14
MAXITER 100
&END INTERPOLATOR
&LINK
ALPHA 1.50
LINK_TYPE IMOMM
MM_INDEX 1
QM_INDEX 5
RADIUS 0.80
&MOVE_MM_CHARGE
ALPHA 0.5
MM1 1
MM2 2
&END MOVE_MM_CHARGE
&MOVE_MM_CHARGE
ALPHA 0.5
MM1 1
MM2 3
&END MOVE_MM_CHARGE
&MOVE_MM_CHARGE
ALPHA 0.5
MM1 1
MM2 4
&END MOVE_MM_CHARGE
&END LINK
&LINK
ALPHA 1.50
LINK_TYPE IMOMM
MM_INDEX 11
QM_INDEX 8
RADIUS 0.80
&ADD_MM_CHARGE
ALPHA 2
CHARGE 0.2
MM1 11
MM2 8
RADIUS 0.78
&END ADD_MM_CHARGE
&MOVE_MM_CHARGE
ALPHA 0.5
MM1 11
MM2 12
&END MOVE_MM_CHARGE
&MOVE_MM_CHARGE
ALPHA 0.5
MM1 11
MM2 13
&END MOVE_MM_CHARGE
&MOVE_MM_CHARGE
ALPHA 0.5
MM1 11
MM2 14
&END MOVE_MM_CHARGE
&END LINK
&MM_KIND CTL3
RADIUS 0.78
&END MM_KIND
&MM_KIND HAL3
RADIUS 0.78
&END MM_KIND
&QM_KIND C
MM_INDEX 5 8
&END QM_KIND
&QM_KIND H
MM_INDEX 6 7 9 10
&END QM_KIND
#
# QM_KINDS
#
#
# MM_KINDS
#
#
# LINKS
#
#
&END QMMM
&SUBSYS
&CELL
ABC 15.0 15.0 15.0
UNIT ANGSTROM
&END CELL
&KIND H
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q1
&END KIND
&KIND C
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q4
&END KIND
&TOPOLOGY
CHARGE_BETA
COORD_FILE butane.pdb
COORDINATE pdb
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL MEDIUM
PROGRAM QMMM
PROJECT butane
RUN_TYPE MD
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 3
TIMESTEP 0.5
TEMPERATURE 298
RESTART INIT
&END MD
&END MOTION

225
tests/QMMM/QS/regtest/C4H10-qmmm-gauss-9.inp
View file

@ -1,117 +1,114 @@
&CP2K
PROGRAM QMMM
PROJECT butane
IOLEVEL 1
FFTLIB FFTSG
RUN_TYPE GEO_OPT
&END
&PRINT MEDIUM
V_QMMM
&END
&GEOOPT
OPTIMIZER BFGS
MAX_ITER 1
&END
&TOPOLOGY
coord_file butane.pdb
coordinate pdb
CHARGE_BETA
&END
&EWALD
units angstrom
ewald_type spme
ewald_param .44 24 6
&END
&FORCE_FIELD
PARMFILE CHM butane.pot
&END
&CELL
UNIT ANGSTROM
ABC 15.0 15.0 15.0
&END
&IO
BASIS_SET_FILE GTH_BASIS_SETS
POTENTIAL_FILE POTENTIAL
&END
&DFT
FUNCTIONAL pade
&END
&QS
CUTOFF 50
COMMENSURATE
&END
&SCF
GUESS atomic
&END
&KIND H
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q1
&END
&KIND C
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q4
&END
&FORCE_EVAL
&QMMM
NOCOMPATIBILITY
&INTERPOLATOR
EPS_R 1.0e-14
EPS_X 1.0e-14
MAXITER 100
&END INTERPOLATOR
ECOUPL GAUSS
ABC_QM 7.0 7.0 7.0
#
# QM_KINDS
#
&QM_KIND C
mm_index 5 8
&END QM_KIND
&QM_KIND H
mm_index 6 7 9 10
&END QM_KIND
#
# MM_KINDS
#
&MM_KIND CTL3
radius 0.78
&END MM_KIND
&MM_KIND HAL3
radius 0.78
&END MM_KIND
#
# LINKS
#
&LINK
LINK_TYPE IMOMM
QM_INDEX 5
MM_INDEX 1
ALPHA 1.50
QMMM_SCALE_FACTOR 0.0
RADIUS 0.80
&END LINK
&LINK
LINK_TYPE IMOMM
QM_INDEX 8
MM_INDEX 11
ALPHA 1.50
QMMM_SCALE_FACTOR 0.0
RADIUS 0.80
&END LINK
#
&END QMMM
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 50
&END MGRID
&QS
&END QS
&SCF
SCF_GUESS atomic
&END SCF
&XC
&XC_FUNCTIONAL pade
&END XC_FUNCTIONAL
&END XC
&END DFT
&MM
&FORCEFIELD
parmfile butane.pot
parmtype CHM
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE spme
ALPHA .44
GMAX 24
O_SPLINE 6
&END EWALD
&END POISSON_MM
&END MM
&QMMM
ABC_QM 7.0 7.0 7.0
ECOUPL GAUSS
NOCOMPATIBILITY
&INTERPOLATOR
EPS_R 1.0e-14
EPS_X 1.0e-14
MAXITER 100
&END INTERPOLATOR
&LINK
ALPHA 1.50
LINK_TYPE IMOMM
MM_INDEX 1
QM_INDEX 5
QMMM_SCALE_FACTOR 0.0
RADIUS 0.80
&END LINK
&LINK
ALPHA 1.50
LINK_TYPE IMOMM
MM_INDEX 11
QM_INDEX 8
QMMM_SCALE_FACTOR 0.0
RADIUS 0.80
&END LINK
&MM_KIND CTL3
RADIUS 0.78
&END MM_KIND
&MM_KIND HAL3
RADIUS 0.78
&END MM_KIND
&QM_KIND C
MM_INDEX 5 8
&END QM_KIND
&QM_KIND H
MM_INDEX 6 7 9 10
&END QM_KIND
#
# QM_KINDS
#
#
# MM_KINDS
#
#
# LINKS
#
#
&END QMMM
&SUBSYS
&CELL
ABC 15.0 15.0 15.0
UNIT ANGSTROM
&END CELL
&KIND H
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q1
&END KIND
&KIND C
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q4
&END KIND
&TOPOLOGY
CHARGE_BETA
COORD_FILE butane.pdb
COORDINATE pdb
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL MEDIUM
PROGRAM QMMM
PROJECT butane
RUN_TYPE GEO_OPT
&END GLOBAL
&MOTION
&GEOOPT
MAX_ITER 1
OPTIMIZER BFGS
&END GEOOPT
&END MOTION

292
tests/QMMM/QS/regtest/C4H10-qmmm-grid-8.inp
View file

@ -1,151 +1,147 @@
&CP2K
PROGRAM QMMM
PROJECT butane
IOLEVEL 1
FFTLIB FFTSG
RUN_TYPE MD
&END
&PRINT MEDIUM
&END
&MD
ensemble: nve ensemble type (nve,nvt,npt_i,npt_f)
steps: 3 total number of steps
timestep: 0.5 fs time step [fs]
temperature: 298 temperature [K]
restart: init start type (init,pos,posvel)
print files 100
print screen 1
&END
&FORCE_EVAL
&QMMM
NOCOMPATIBILITY
ECOUPL GRID
ABC_QM 7.0 7.0 7.0
#
# QM_KINDS
#
&QM_KIND C
mm_index 5 8
&END QM_KIND
&QM_KIND H
mm_index 6 7 9 10
&END QM_KIND
#
# MM_KINDS
#
&MM_KIND CTL3
radius 0.78
&END MM_KIND
&MM_KIND HAL3
radius 0.78
&END MM_KIND
#
# LINKS
#
&LINK
LINK_TYPE IMOMM
QM_INDEX 5
MM_INDEX 1
ALPHA 1.50
RADIUS 0.80
&MOVE_MM_CHARGE
MM1 1
MM2 2
ALPHA 0.5
&END MOVE_MM_CHARGE
&MOVE_MM_CHARGE
MM1 1
MM2 3
ALPHA 0.5
&END MOVE_MM_CHARGE
&MOVE_MM_CHARGE
MM1 1
MM2 4
ALPHA 0.5
&END MOVE_MM_CHARGE
&END LINK
&LINK
LINK_TYPE IMOMM
QM_INDEX 8
MM_INDEX 11
ALPHA 1.50
RADIUS 0.80
&MOVE_MM_CHARGE
MM1 11
MM2 12
ALPHA 0.5
&END MOVE_MM_CHARGE
&MOVE_MM_CHARGE
MM1 11
MM2 13
ALPHA 0.5
&END MOVE_MM_CHARGE
&MOVE_MM_CHARGE
MM1 11
MM2 14
ALPHA 0.5
&END MOVE_MM_CHARGE
&ADD_MM_CHARGE
MM1 11
MM2 8
ALPHA 2
RADIUS 0.78
CHARGE 0.2
&END ADD_MM_CHARGE
&END LINK
#
&END QMMM
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 50
&END MGRID
&QS
&END QS
&SCF
SCF_GUESS atomic
&END SCF
&XC
&XC_FUNCTIONAL pade
&END XC_FUNCTIONAL
&END XC
&END DFT
&MM
&FORCEFIELD
parmfile butane.pot
parmtype CHM
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE spme
ALPHA .44
GMAX 24
O_SPLINE 6
&END EWALD
&END POISSON_MM
&END MM
&QMMM
ABC_QM 7.0 7.0 7.0
ECOUPL GRID
NOCOMPATIBILITY
&LINK
ALPHA 1.50
LINK_TYPE IMOMM
MM_INDEX 1
QM_INDEX 5
RADIUS 0.80
&MOVE_MM_CHARGE
ALPHA 0.5
MM1 1
MM2 2
&END MOVE_MM_CHARGE
&MOVE_MM_CHARGE
ALPHA 0.5
MM1 1
MM2 3
&END MOVE_MM_CHARGE
&MOVE_MM_CHARGE
ALPHA 0.5
MM1 1
MM2 4
&END MOVE_MM_CHARGE
&END LINK
&LINK
ALPHA 1.50
LINK_TYPE IMOMM
MM_INDEX 11
QM_INDEX 8
RADIUS 0.80
&ADD_MM_CHARGE
ALPHA 2
CHARGE 0.2
MM1 11
MM2 8
RADIUS 0.78
&END ADD_MM_CHARGE
&MOVE_MM_CHARGE
ALPHA 0.5
MM1 11
MM2 12
&END MOVE_MM_CHARGE
&MOVE_MM_CHARGE
ALPHA 0.5
MM1 11
MM2 13
&END MOVE_MM_CHARGE
&MOVE_MM_CHARGE
ALPHA 0.5
MM1 11
MM2 14
&END MOVE_MM_CHARGE
&END LINK
&MM_KIND CTL3
RADIUS 0.78
&END MM_KIND
&MM_KIND HAL3
RADIUS 0.78
&END MM_KIND
&QM_KIND C
MM_INDEX 5 8
&END QM_KIND
&QM_KIND H
MM_INDEX 6 7 9 10
&END QM_KIND
#
# QM_KINDS
#
#
# MM_KINDS
#
#
# LINKS
#
#
&END QMMM
&SUBSYS
&CELL
ABC 15.0 15.0 15.0
UNIT ANGSTROM
&END CELL
&KIND H
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q1
&END KIND
&KIND C
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q4
&END KIND
&TOPOLOGY
CHARGE_BETA
COORD_FILE butane.pdb
COORDINATE pdb
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&TOPOLOGY
coord_file butane.pdb
coordinate pdb
CHARGE_BETA
&END
&EWALD
units angstrom
ewald_type spme
ewald_param .44 24 6
&END
&FORCE_FIELD
PARMFILE CHM butane.pot
&END
&CELL
UNIT ANGSTROM
ABC 15.0 15.0 15.0
&END
&IO
BASIS_SET_FILE GTH_BASIS_SETS
POTENTIAL_FILE POTENTIAL
&END
&DFT
FUNCTIONAL pade
&END
&QS
CUTOFF 50
COMMENSURATE
&END
&SCF
GUESS atomic
&END
&KIND H
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q1
&END
&KIND C
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q4
&END
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL MEDIUM
PROGRAM QMMM
PROJECT butane
RUN_TYPE MD
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 3
TIMESTEP 0.5
TEMPERATURE 298
RESTART INIT
&END MD
&END MOTION

265
tests/QMMM/QS/regtest/H2O-qmmm-gauss-1.inp
View file

@ -1,128 +1,143 @@
&CP2K
PROGRAM QMMM
PROJECT water3
IOLEVEL 1
FFTLIB FFTSG
RUN_TYPE DEBUG
&END
&PRINT MEDIUM
&END
&MD
ensemble: nve ensemble type (nve,nvt,npt_i,npt_f)
steps: 0 total number of steps
timestep: 2.5 fs time step [fs]
temperature: 298 temperature [K]
restart: init start type (init,pos,posvel)
print files 100
print screen 1
&END
&TOPOLOGY
FORCEFIELD ON
&END
&EWALD
units angstrom
ewald_type ewald
ewald_param .44 21 6
&END
&FORCE_FIELD
charges
O -0.8476
H 0.4238
end
bonds
harmonic O H 0. 1.8
end
bends
harmonic H O H 0. 1.8
end
nonbonded
LENNARD-JONES O O 78.198 3.166 11.4
LENNARD-JONES O H 0.0 3.6705 11.4
LENNARD-JONES H H 0.0 3.30523 11.4
end
&END
&CELL
UNIT ANGSTROM
ABC 24.955 24.955 24.955
&END
&COORD
O 0.000000 0.000000 0.000000 H2O1
H 0.000000 0.000000 1.000000 H2O1
H 0.942809 0.000000 -0.333333 H2O1
O -1.617979 -0.948062 -2.341650 H2O2
H -2.529195 -1.296822 -2.122437 H2O2
H -1.534288 -0.833088 -3.331486 H2O2
O -1.447990 2.117783 1.555094 H2O3
H -1.501128 2.645178 2.403050 H2O3
H -2.090603 1.352766 1.597519 H2O3
&END
&IO
BASIS_SET_FILE GTH_BASIS_SETS
POTENTIAL_FILE POTENTIAL
&END
&DFT
FUNCTIONAL pade
&END
&QS
CUTOFF 50
COMMENSURATE
EXTRAPOLATION USE_PREV_WF
&END
&SCF
GUESS atomic
&END
&KIND H
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q1
&END
&KIND O
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q6
&END
&FORCE_EVAL
&QMMM
NOCOMPATIBILITY
&INTERPOLATOR
EPS_R 1.0e-14
EPS_X 1.0e-14
MAXITER 100
&END INTERPOLATOR
ECOUPL GAUSS
NOCENTER
ABC_QM 6.0 6.0 6.0
#
# QM_KINDS
#
&QM_KIND H
mm_index 2 3
&END QM_KIND
&QM_KIND O
mm_index 1
&END QM_KIND
#
# MM_KINDS
#
&MM_KIND H
radius 0.44
&END MM_KIND
&MM_KIND O
radius 0.78
&END MM_KIND
#
&END QMMM
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 50
&END MGRID
&QS
EXTRAPOLATION USE_PREV_WF
&END QS
&SCF
SCF_GUESS atomic
&END SCF
&XC
&XC_FUNCTIONAL pade
&END XC_FUNCTIONAL
&END XC
&END DFT
&MM
&FORCEFIELD
&BEND
ATOMS H O H
K 0.
THETA0 1.8
&END BEND
&BOND
ATOMS O H
K 0.
R0 1.8
&END BOND
&CHARGE
ATOM O
CHARGE -0.8476
&END CHARGE
&CHARGE
ATOM H
CHARGE 0.4238
&END CHARGE
&NONBONDED
&LENNARD-JONES
atom O O
EPSILON 78.198
SIGMA 3.166
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atom O H
EPSILON 0.0
SIGMA 3.6705
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atom H H
EPSILON 0.0
SIGMA 3.30523
RCUT 11.4
&END LENNARD-JONES
&END NONBONDED
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE ewald
ALPHA .44
GMAX 21
&END EWALD
&END POISSON_MM
&END MM
&QMMM
ABC_QM 6.0 6.0 6.0
ECOUPL GAUSS
NOCENTER
NOCOMPATIBILITY
&INTERPOLATOR
EPS_R 1.0e-14
EPS_X 1.0e-14
MAXITER 100
&END INTERPOLATOR
&MM_KIND H
RADIUS 0.44
&END MM_KIND
&MM_KIND O
RADIUS 0.78
&END MM_KIND
&QM_KIND H
MM_INDEX 2 3
&END QM_KIND
&QM_KIND O
MM_INDEX 1
&END QM_KIND
#
# QM_KINDS
#
#
# MM_KINDS
#
#
&END QMMM
&SUBSYS
&CELL
ABC 24.955 24.955 24.955
UNIT ANGSTROM
&END CELL
&COORD
O 0.000000 0.000000 0.000000 H2O1
H 0.000000 0.000000 1.000000 H2O1
H 0.942809 0.000000 -0.333333 H2O1
O -1.617979 -0.948062 -2.341650 H2O2
H -2.529195 -1.296822 -2.122437 H2O2
H -1.534288 -0.833088 -3.331486 H2O2
O -1.447990 2.117783 1.555094 H2O3
H -1.501128 2.645178 2.403050 H2O3
H -2.090603 1.352766 1.597519 H2O3
&END COORD
&KIND H
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q1
&END KIND
&KIND O
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q6
&END KIND
&TOPOLOGY
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL MEDIUM
PROGRAM QMMM
PROJECT water3
RUN_TYPE DEBUG
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 0
TIMESTEP 2.5
TEMPERATURE 298
RESTART INIT
&END MD
&END MOTION

263
tests/QMMM/QS/regtest/H2O-qmmm-gauss-10.inp
View file

@ -1,127 +1,142 @@
&CP2K
PROGRAM QMMM
PROJECT water3
IOLEVEL 1
FFTLIB FFTSG
RUN_TYPE MD
&END
&PRINT MEDIUM
&END
&MD
ensemble: nve ensemble type (nve,nvt,npt_i,npt_f)
steps: 1 total number of steps
timestep: 0.5 fs time step [fs]
temperature: 298 temperature [K]
restart: init start type (init,pos,posvel)
print files 100
print screen 1
&END
&TOPOLOGY
FORCEFIELD ON
&END
&EWALD
units angstrom
ewald_type ewald
ewald_param .44 21 6
&END
&FORCE_FIELD
charges
O -0.8476
H 0.4238
end
bonds
harmonic O H 0. 1.8
end
bends
harmonic H O H 0. 1.8
end
nonbonded
LENNARD-JONES O O 78.198 3.166 11.4
LENNARD-JONES O H 0.0 3.6705 11.4
LENNARD-JONES H H 0.0 3.30523 11.4
end
&END
&CELL
UNIT ANGSTROM
ABC 24.955 24.955 24.955
&END
&COORD
O 0.000000 0.000000 0.000000 H2O1
H 0.000000 0.000000 1.000000 H2O1
H 0.942809 0.000000 -0.333333 H2O1
O -1.617979 -0.948062 -2.341650 H2O2
H -2.529195 -1.296822 -2.122437 H2O2
H -1.534288 -0.833088 -3.331486 H2O2
O -1.447990 2.117783 1.555094 H2O3
H -1.501128 2.645178 2.403050 H2O3
H -2.090603 1.352766 1.597519 H2O3
&END
&IO
BASIS_SET_FILE GTH_BASIS_SETS
POTENTIAL_FILE POTENTIAL
&END
&DFT
FUNCTIONAL pade
&END
&QS
CUTOFF 20
COMMENSURATE
&END
&SCF
GUESS atomic
&END
&KIND H
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q1
&END
&KIND O
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q6
&END
&FORCE_EVAL
&QMMM
NOCOMPATIBILITY
&INTERPOLATOR
EPS_R 1.0e-14
EPS_X 1.0e-14
MAXITER 100
&END INTERPOLATOR
ECOUPL GAUSS
ABC_QM 6.0 6.0 6.0
#
# QM_KINDS
#
&QM_KIND H
mm_index 2
mm_index 3
&END QM_KIND
&QM_KIND O
mm_index 1
&END QM_KIND
#
# MM_KINDS
#
&MM_KIND H
radius 0.44
&END MM_KIND
&MM_KIND O
radius 0.78
&END MM_KIND
#
&END QMMM
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 20
&END MGRID
&QS
&END QS
&SCF
SCF_GUESS atomic
&END SCF
&XC
&XC_FUNCTIONAL pade
&END XC_FUNCTIONAL
&END XC
&END DFT
&MM
&FORCEFIELD
&BEND
ATOMS H O H
K 0.
THETA0 1.8
&END BEND
&BOND
ATOMS O H
K 0.
R0 1.8
&END BOND
&CHARGE
ATOM O
CHARGE -0.8476
&END CHARGE
&CHARGE
ATOM H
CHARGE 0.4238
&END CHARGE
&NONBONDED
&LENNARD-JONES
atom O O
EPSILON 78.198
SIGMA 3.166
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atom O H
EPSILON 0.0
SIGMA 3.6705
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atom H H
EPSILON 0.0
SIGMA 3.30523
RCUT 11.4
&END LENNARD-JONES
&END NONBONDED
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE ewald
ALPHA .44
GMAX 21
&END EWALD
&END POISSON_MM
&END MM
&QMMM
ABC_QM 6.0 6.0 6.0
ECOUPL GAUSS
NOCOMPATIBILITY
&INTERPOLATOR
EPS_R 1.0e-14
EPS_X 1.0e-14
MAXITER 100
&END INTERPOLATOR
&MM_KIND H
RADIUS 0.44
&END MM_KIND
&MM_KIND O
RADIUS 0.78
&END MM_KIND
&QM_KIND H
MM_INDEX 2
MM_INDEX 3
&END QM_KIND
&QM_KIND O
MM_INDEX 1
&END QM_KIND
#
# QM_KINDS
#
#
# MM_KINDS
#
#
&END QMMM
&SUBSYS
&CELL
ABC 24.955 24.955 24.955
UNIT ANGSTROM
&END CELL
&COORD
O 0.000000 0.000000 0.000000 H2O1
H 0.000000 0.000000 1.000000 H2O1
H 0.942809 0.000000 -0.333333 H2O1
O -1.617979 -0.948062 -2.341650 H2O2
H -2.529195 -1.296822 -2.122437 H2O2
H -1.534288 -0.833088 -3.331486 H2O2
O -1.447990 2.117783 1.555094 H2O3
H -1.501128 2.645178 2.403050 H2O3
H -2.090603 1.352766 1.597519 H2O3
&END COORD
&KIND H
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q1
&END KIND
&KIND O
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q6
&END KIND
&TOPOLOGY
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL MEDIUM
PROGRAM QMMM
PROJECT water3
RUN_TYPE MD
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 1
TIMESTEP 0.5
TEMPERATURE 298
RESTART INIT
&END MD
&END MOTION

226
tests/QMMM/QS/regtest/H2O-qmmm-gauss-11.inp
View file

@ -1,117 +1,115 @@
&CP2K
PROGRAM QMMM
PROJECT 2H2O
IOLEVEL 10
FFTLIB FFTSG
RUN_TYPE GEO_OPT
&END
&GEOOPT
OPTIMIZER BFGS
MAX_ITER 1
&END
&PRINT
&END
&TOPOLOGY
coord_file 2H2O.pdb
coordinate pdb
connectivity PSF
CONN_FILE 2H2O.psf
&END
&EWALD
units angstrom
ewald_type spme
ewald_param .44 64 6
&END
&FORCE_FIELD
PARMFILE CHM 2H2O.pot
RCUT_NB 5.2917720830
&END
&CELL
UNIT ANGSTROM
ABC 20.00 20.00 20.00
&END
&IO
BASIS_SET_FILE BASIS_SET
POTENTIAL_FILE POTENTIAL
MM_POTENTIAL_FILE MM_POTENTIAL
&END
&DFT
FUNCTIONAL BLYP
XC_SMOOTH_RHO NN10
XC_DERIV SPLINE2_smooth
&END
&QS
CUTOFF 50
COMMENSURATE
EPS_DEFAULT 1.0E-10
&END
&SCF
GUESS atomic
&END
&KIND H
BASIS_SET DZVP-GTH-BLYP
POTENTIAL GTH-BLYP-q1
&END
&KIND O
BASIS_SET DZVP-GTH-BLYP
POTENTIAL GTH-BLYP-q6
&END
&FORCE_EVAL
&DFT
&POISSON_DFT
POISSON_SOLVER MT
&MT
ALPHA 7.0
REL_CUTOFF 1.0
&END
PERIODIC NONE
&END POISSON_DFT
&END
&QMMM
&INTERPOLATOR
EPS_R 1.0e-14
EPS_X 1.0e-14
MAXITER 100
&END INTERPOLATOR
ECOUPL GAUSS
ABC_QM 6.0 6.0 6.0
#
# QM_KINDS
#
&QM_KIND H
mm_index 2 3
&END QM_KIND
&QM_KIND O
mm_index 1
&END QM_KIND
#
# MM_KINDS
#
&MM_KIND HW
radius 0.44
&END MM_KIND
&MM_KIND OW
radius 0.80
corr_radius 1.0583544166
&END MM_KIND
&PRINT
&MM_POTENTIAL
PRINT SILENT
&END
&END PRINT
#
&END QMMM
&DFT
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 50
&END MGRID
&POISSON_DFT
PERIODIC NONE
POISSON_SOLVER MT
&MT
ALPHA 7.0
REL_CUTOFF 1.0
&END MT
&END POISSON_DFT
&QS
EPS_DEFAULT 1.0E-10
&END QS
&SCF
SCF_GUESS atomic
&END SCF
&XC
&XC_FUNCTIONAL BLYP
&END XC_FUNCTIONAL
&XC_GRID
XC_DERIV SPLINE2_smooth
XC_SMOOTH_RHO NN10
&END XC_GRID
&END XC
&END DFT
&MM
&FORCEFIELD
parmfile 2H2O.pot
parmtype CHM
rcut_nb 5.2917720830
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE spme
ALPHA .44
GMAX 64
O_SPLINE 6
&END EWALD
&END POISSON_MM
&END MM
&QMMM
ABC_QM 6.0 6.0 6.0
ECOUPL GAUSS
MM_POTENTIAL_FILE_NAME MM_POTENTIAL
&INTERPOLATOR
EPS_R 1.0e-14
EPS_X 1.0e-14
MAXITER 100
&END INTERPOLATOR
&MM_KIND HW
RADIUS 0.44
&END MM_KIND
&MM_KIND OW
CORR_RADIUS 1.0583544166
RADIUS 0.80
&END MM_KIND
&PRINT
&MM_POTENTIAL
PRINT SILENT
&END MM_POTENTIAL
&END PRINT
&QM_KIND H
MM_INDEX 2 3
&END QM_KIND
&QM_KIND O
MM_INDEX 1
&END QM_KIND
#
# QM_KINDS
#
#
# MM_KINDS
#
#
&END QMMM
&SUBSYS
&CELL
ABC 20.00 20.00 20.00
UNIT ANGSTROM
&END CELL
&KIND H
BASIS_SET DZVP-GTH-BLYP
POTENTIAL GTH-BLYP-q1
&END KIND
&KIND O
BASIS_SET DZVP-GTH-BLYP
POTENTIAL GTH-BLYP-q6
&END KIND
&TOPOLOGY
CONN_FILE 2H2O.psf
CONNECTIVITY PSF
COORD_FILE 2H2O.pdb
COORDINATE pdb
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PROGRAM QMMM
PROJECT 2H2O
RUN_TYPE GEO_OPT
&END GLOBAL
&MOTION
&GEOOPT
MAX_ITER 1
OPTIMIZER BFGS
&END GEOOPT
&END MOTION

277
tests/QMMM/QS/regtest/H2O-qmmm-gauss-12.inp
View file

@ -1,135 +1,148 @@
&CP2K
PROGRAM QMMM
PROJECT water3
IOLEVEL 1
FFTLIB FFTSG
RUN_TYPE MD
&END
&PRINT MEDIUM
&END
&MD
ensemble: nve ensemble type (nve,nvt,npt_i,npt_f)
steps: 2 total number of steps
timestep: 0.5 fs time step [fs]
temperature: 298 temperature [K]
restart: init start type (init,pos,posvel)
print files 1
print screen 1
&END
&TOPOLOGY
FORCEFIELD ON
&END
&EWALD
units angstrom
ewald_type ewald
ewald_param .44 21 6
&END
&FORCE_FIELD
charges
O -0.8476
H 0.4238
end
bonds
harmonic O H 0. 1.8
end
bends
harmonic H O H 0. 1.8
end
nonbonded
LENNARD-JONES O O 78.198 3.166 11.4
LENNARD-JONES O H 0.0 3.6705 11.4
LENNARD-JONES H H 0.0 3.30523 11.4
end
&END
&CELL
UNIT ANGSTROM
ABC 24.955 24.955 24.955
&END
&COORD
O -1.617979 -0.948062 -2.341650 H2O
H -2.529195 -1.296822 -2.122437 H2O
H -1.534288 -0.833088 -3.331486 H2O
O -1.447990 2.117783 1.555094 H2O
H -1.501128 2.645178 2.403050 H2O
H -2.090603 1.352766 1.597519 H2O
O 0.000000 0.000000 0.000000 H2O
H 0.000000 0.000000 1.000000 H2O
H 0.942809 0.000000 -0.333333 H2O
&END
&IO
BASIS_SET_FILE GTH_BASIS_SETS
POTENTIAL_FILE POTENTIAL
&END
&DFT
FUNCTIONAL pade
&END
&QS
CUTOFF 50
COMMENSURATE
&END
&SCF
GUESS atomic
&END
&KIND H
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q1
&END
&KIND O
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q6
&END
&FORCE_EVAL
&QMMM
NOCOMPATIBILITY
NOCENTER
&INTERPOLATOR
EPS_R 1.0e-14
EPS_X 1.0e-14
MAXITER 100
&END INTERPOLATOR
ECOUPL GAUSS
ABC_QM 6.0 6.0 6.0
#
# QM_KINDS
#
&QM_KIND H
mm_index 8 9
&END QM_KIND
&QM_KIND O
mm_index 7
&END QM_KIND
#
# MM_KINDS
#
&MM_KIND H
radius 0.44
&END MM_KIND
&MM_KIND O
radius 0.78
&END MM_KIND
#
&END QMMM
&SUBSYS
&CONSTRAINT
&FIXED_ATOMS
LIST 1 2 3
RANGE 4 6
&END FIXED_ATOMS
&END CONSTRAINT
&END SUBSYS
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 50
&END MGRID
&QS
&END QS
&SCF
SCF_GUESS atomic
&END SCF
&XC
&XC_FUNCTIONAL pade
&END XC_FUNCTIONAL
&END XC
&END DFT
&MM
&FORCEFIELD
&BEND
ATOMS H O H
K 0.
THETA0 1.8
&END BEND
&BOND
ATOMS O H
K 0.
R0 1.8
&END BOND
&CHARGE
ATOM O
CHARGE -0.8476
&END CHARGE
&CHARGE
ATOM H
CHARGE 0.4238
&END CHARGE
&NONBONDED
&LENNARD-JONES
atom O O
EPSILON 78.198
SIGMA 3.166
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atom O H
EPSILON 0.0
SIGMA 3.6705
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atom H H
EPSILON 0.0
SIGMA 3.30523
RCUT 11.4
&END LENNARD-JONES
&END NONBONDED
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE ewald
ALPHA .44
GMAX 21
&END EWALD
&END POISSON_MM
&END MM
&QMMM
ABC_QM 6.0 6.0 6.0
ECOUPL GAUSS
NOCENTER
NOCOMPATIBILITY
&INTERPOLATOR
EPS_R 1.0e-14
EPS_X 1.0e-14
MAXITER 100
&END INTERPOLATOR
&MM_KIND H
RADIUS 0.44
&END MM_KIND
&MM_KIND O
RADIUS 0.78
&END MM_KIND
&QM_KIND H
MM_INDEX 8 9
&END QM_KIND
&QM_KIND O
MM_INDEX 7
&END QM_KIND
#
# QM_KINDS
#
#
# MM_KINDS
#
#
&END QMMM
&SUBSYS
&CELL
ABC 24.955 24.955 24.955
UNIT ANGSTROM
&END CELL
&CONSTRAINT
&FIXED_ATOMS
LIST 1 2 3
RANGE 4 6
&END FIXED_ATOMS
&END CONSTRAINT
&COORD
O -1.617979 -0.948062 -2.341650 H2O
H -2.529195 -1.296822 -2.122437 H2O
H -1.534288 -0.833088 -3.331486 H2O
O -1.447990 2.117783 1.555094 H2O
H -1.501128 2.645178 2.403050 H2O
H -2.090603 1.352766 1.597519 H2O
O 0.000000 0.000000 0.000000 H2O
H 0.000000 0.000000 1.000000 H2O
H 0.942809 0.000000 -0.333333 H2O
&END COORD
&KIND H
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q1
&END KIND
&KIND O
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q6
&END KIND
&TOPOLOGY
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL MEDIUM
PROGRAM QMMM
PROJECT water3
RUN_TYPE MD
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 2
TIMESTEP 0.5
TEMPERATURE 298
RESTART INIT
&END MD
&END MOTION

265
tests/QMMM/QS/regtest/H2O-qmmm-gauss-13.inp
View file

@ -1,130 +1,141 @@
&CP2K
PROGRAM QMMM
PROJECT water3
IOLEVEL 1
FFTLIB FFTSG
RUN_TYPE MD
&END
&PRINT MEDIUM
&END
&MD
ensemble: nve ensemble type (nve,nvt,npt_i,npt_f)
steps: 1 total number of steps
timestep: 0.5 fs time step [fs]
temperature: 298 temperature [K]
restart: init start type (init,pos,posvel)
print files 100
print screen 1
&END
&TOPOLOGY
FORCEFIELD ON
&END
&EWALD
units angstrom
ewald_type ewald
ewald_param .44 21 6
&END
&FORCE_FIELD
charges
O -0.8476
H 0.4238
end
bonds
harmonic O H 0. 1.8
end
bends
harmonic H O H 0. 1.8
end
nonbonded
LENNARD-JONES O O 78.198 3.166 11.4
LENNARD-JONES O H 0.0 3.6705 11.4
LENNARD-JONES H H 0.0 3.30523 11.4
end
&END
&CELL
UNIT ANGSTROM
ABC 24.955 24.955 24.955
&END
&COORD
O 0.000000 0.000000 0.000000 H2O1
H 0.000000 0.000000 1.000000 H2O1
H 0.942809 0.000000 -0.333333 H2O1
O -1.617979 -0.948062 -2.341650 H2O2
H -2.529195 -1.296822 -2.122437 H2O2
H -1.534288 -0.833088 -3.331486 H2O2
O -1.447990 2.117783 1.555094 H2O3
H -1.501128 2.645178 2.403050 H2O3
H -2.090603 1.352766 1.597519 H2O3
&END
&IO
BASIS_SET_FILE GTH_BASIS_SETS
POTENTIAL_FILE POTENTIAL
&END
&DFT
FUNCTIONAL pade
&END
&QS
CUTOFF 80
COMMENSURATE
&END
&SCF
GUESS atomic
MAX_SCF 2
&END
&KIND H
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q1
&END
&KIND O
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q6
&END
&FORCE_EVAL
&DFT
&MGRID
&INTERPOLATOR
EPS_R 1.0e-6
EPS_X 1.0e-6
MAXITER 100
&END INTERPOLATOR
&END MGRID
&END DFT
&QMMM
ECOUPL GAUSS
ABC_QM 13.0 13.0 13.0
#
# QM_KINDS
#
&QM_KIND H
mm_index 2 3
&END QM_KIND
&QM_KIND O
mm_index 1
&END QM_KIND
#
# MM_KINDS
#
&MM_KIND H
radius 0.44
&END MM_KIND
&MM_KIND O
radius 0.78
&END MM_KIND
#
&END QMMM
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 80
&INTERPOLATOR
EPS_R 1.0e-6
EPS_X 1.0e-6
MAXITER 100
&END INTERPOLATOR
&END MGRID
&QS
&END QS
&SCF
MAX_SCF 2
SCF_GUESS atomic
&END SCF
&XC
&XC_FUNCTIONAL pade
&END XC_FUNCTIONAL
&END XC
&END DFT
&MM
&FORCEFIELD
&BEND
ATOMS H O H
K 0.
THETA0 1.8
&END BEND
&BOND
ATOMS O H
K 0.
R0 1.8
&END BOND
&CHARGE
ATOM O
CHARGE -0.8476
&END CHARGE
&CHARGE
ATOM H
CHARGE 0.4238
&END CHARGE
&NONBONDED
&LENNARD-JONES
atom O O
EPSILON 78.198
SIGMA 3.166
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atom O H
EPSILON 0.0
SIGMA 3.6705
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atom H H
EPSILON 0.0
SIGMA 3.30523
RCUT 11.4
&END LENNARD-JONES
&END NONBONDED
&END FORCEFIELD
&POISSON_MM
&EWALD
EWALD_TYPE ewald
ALPHA .44
GMAX 21
&END EWALD
&END POISSON_MM
&END MM
&QMMM
ABC_QM 13.0 13.0 13.0
ECOUPL GAUSS
&MM_KIND H
RADIUS 0.44
&END MM_KIND
&MM_KIND O
RADIUS 0.78
&END MM_KIND
&QM_KIND H
MM_INDEX 2 3
&END QM_KIND
&QM_KIND O
MM_INDEX 1
&END QM_KIND
#
# QM_KINDS
#
#
# MM_KINDS
#
#
&END QMMM
&SUBSYS
&CELL
ABC 24.955 24.955 24.955
UNIT ANGSTROM
&END CELL
&COORD
O 0.000000 0.000000 0.000000 H2O1
H 0.000000 0.000000 1.000000 H2O1
H 0.942809 0.000000 -0.333333 H2O1
O -1.617979 -0.948062 -2.341650 H2O2
H -2.529195 -1.296822 -2.122437 H2O2
H -1.534288 -0.833088 -3.331486 H2O2
O -1.447990 2.117783 1.555094 H2O3
H -1.501128 2.645178 2.403050 H2O3
H -2.090603 1.352766 1.597519 H2O3
&END COORD
&KIND H
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q1
&END KIND
&KIND O
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q6
&END KIND
&TOPOLOGY
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL MEDIUM
PROGRAM QMMM
PROJECT water3
RUN_TYPE MD
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 1
TIMESTEP 0.5
TEMPERATURE 298
RESTART INIT
&END MD
&END MOTION

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