mirror of
https://github.com/cp2k/cp2k.git
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Some new tests for multiple molecules
svn-origin-rev: 5522
This commit is contained in:
Matthew McGrath
parent
8e159ab64e
commit
eb8c07f178
6 changed files with 463 additions and 4 deletions
167
tests/MC/regtest/MC_Fist_box1.inp
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167
tests/MC/regtest/MC_Fist_box1.inp
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@ -0,0 +1,167 @@
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&FORCE_EVAL
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METHOD FIST
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&MM
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&FORCEFIELD
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&SPLINE
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EMAX_SPLINE 1000000.0
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&END
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&CHARGE
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ATOM Ar
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CHARGE 0.0
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&END CHARGE
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&CHARGE
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ATOM O
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CHARGE -0.8476
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&END CHARGE
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&CHARGE
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ATOM H
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CHARGE 0.4238
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&END CHARGE
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||||
&BOND
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||||
ATOMS O H
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||||
K 0.1
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R0 0.97572
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&END BOND
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&BEND
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ATOMS H O H
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K 0.1
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THETA0 1.82422
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&END BEND
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&NONBONDED
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&LENNARD-JONES
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ATOMS Ar Ar
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EPSILON 60.0
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SIGMA 2.5
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RCUT 5.0
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&END LENNARD-JONES
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&LENNARD-JONES
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ATOMS Ar O
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EPSILON 70.0
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SIGMA 2.8
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RCUT 5.0
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&END LENNARD-JONES
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&LENNARD-JONES
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ATOMS Ar H
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EPSILON 0.0
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SIGMA 2.5
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RCUT 5.0
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&END LENNARD-JONES
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&LENNARD-JONES
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ATOMS O O
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EPSILON 78.19580
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SIGMA 3.1655
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RCUT 5.0
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&END LENNARD-JONES
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&LENNARD-JONES
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ATOMS O H
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EPSILON 0.0
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SIGMA 3.1655
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RCUT 5.0
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&END LENNARD-JONES
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&LENNARD-JONES
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ATOMS H H
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EPSILON 0.0
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SIGMA 3.1655
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RCUT 5.0
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&END LENNARD-JONES
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&END NONBONDED
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&END FORCEFIELD
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&POISSON
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&EWALD
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EWALD_TYPE ewald
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ALPHA .40
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GMAX 11
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&END EWALD
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&END POISSON
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&END MM
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&SUBSYS
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&CELL
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ABC 13.5 13.5 13.5
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UNIT ANGSTROM
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&END CELL
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&COORD
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O 11.667599837210 7.964352234664 0.059453614019
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H 10.873359634781 8.005423314626 0.665667823055
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H 11.364979095795 7.770411108906 -0.873716837951
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O 2.314161441602 5.011228167767 2.784706973673
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H 1.663128370368 5.686998340596 3.130381117447
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H 2.659721328394 5.306531429441 1.893985965664
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O 10.262864742466 5.548805003571 11.360725453725
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H 10.424041748648 4.666485986338 11.802918991113
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H 9.436479204754 5.494708086386 10.800225647804
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O 5.937092785694 12.752770338234 7.554822749656
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H 6.459679552548 12.731874699056 8.407152758147
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H 6.560379344025 12.890048310674 6.784973290144
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O 1.052476316752 3.192494253568 0.284763135867
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H 1.009686510209 3.892635795528 0.997483876183
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H 1.385134340137 3.601676794269 -0.564888471374
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O 11.621014134223 7.899470257763 6.835708666826
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H 10.723243819476 8.290315257093 7.038806299646
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H 12.107936378358 8.496446358905 6.198114886544
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O 3.255054397643 5.532098285916 13.500752220167
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H 3.169785700155 4.860242146843 12.764995074351
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H 3.889107504717 6.253294143532 13.221731148935
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Ar 1.43 3.54 6.24
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Ar 4.43 10.54 9.24
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Ar 11.43 3.54 6.24
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Ar 11.43 3.54 2.24
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Ar 2.43 5.54 6.24
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Ar 10.43 5.54 5.24
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&END COORD
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&TOPOLOGY
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CONNECTIVITY MOL_SET
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&MOL_SET
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NMOL 7
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CONN_FILE topology_fist_WAT.psf
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&END
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&MOL_SET
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NMOL 6
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CONN_FILE topology_fist_ARG.psf
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&END
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&END
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&END SUBSYS
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&END FORCE_EVAL
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&GLOBAL
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FFTLIB FFTSG
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PROJECT H2O_MC
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RUN_TYPE MC
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PRINT_LEVEL LOW
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&END GLOBAL
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&MOTION
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&MC
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IUPTRANS 100
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IUPVOLUME 100
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LBIAS yes
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LSTOP no
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NMOVES 1
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NSTEP 10
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PMSWAP 0.1
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PMSWAP_MOL 0.5 1.0
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PMTRAION 0.00
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PMTRAION_MOL 1.0 0.0
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PMTRANS 0.5
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PMTRANS_MOL 0.5 1.0
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PMROT_MOL 1.0 0.0
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PMVOLUME 0.05
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PRESSURE 1.013
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PROGRAM gemc
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RESTART no
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BOX2_FILE_NAME MC_Fist_box2.inp
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RESTART_FILE_NAME mc_restart_1
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RMDIHEDRAL 3.0 1.0
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RMANGLE 3.0 5.0
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RMBOND 0.074 0.07
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RMROT 26.0 16.0
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RMTRANS 0.38 0.25
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RMVOLUME 500.0
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TEMP 298.0
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IPRINT 24
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AVBMC_ATOM 1 1
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PMAVBMC 0.0
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PMAVBMC_MOL 0.5 1.0
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AVBMC_RMIN 1.0 1.0
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AVBMC_RMAX 5.0 5.0
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PBIAS 0.5 0.5
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&END MC
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&END MOTION
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162
tests/MC/regtest/MC_Fist_box2.inp
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162
tests/MC/regtest/MC_Fist_box2.inp
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@ -0,0 +1,162 @@
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|||
|
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&FORCE_EVAL
|
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METHOD FIST
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&MM
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&FORCEFIELD
|
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&SPLINE
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EMAX_SPLINE 1000000.0
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&END
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&CHARGE
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ATOM Ar
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CHARGE 0.0
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&END CHARGE
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&CHARGE
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ATOM O
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CHARGE -0.8476
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&END CHARGE
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&CHARGE
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ATOM H
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CHARGE 0.4238
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&END CHARGE
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&BOND
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ATOMS O H
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K 0.1
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R0 0.97572
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&END BOND
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&BEND
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ATOMS H O H
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K 0.1
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THETA0 1.82422
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&END BEND
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&NONBONDED
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&LENNARD-JONES
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ATOMS Ar Ar
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EPSILON 60.0
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SIGMA 2.5
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RCUT 5.0
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&END LENNARD-JONES
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&LENNARD-JONES
|
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ATOMS Ar O
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EPSILON 70.0
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SIGMA 2.8
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RCUT 5.0
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&END LENNARD-JONES
|
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&LENNARD-JONES
|
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ATOMS Ar H
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EPSILON 0.0
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SIGMA 2.5
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RCUT 5.0
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&END LENNARD-JONES
|
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&LENNARD-JONES
|
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ATOMS O O
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EPSILON 78.19580
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SIGMA 3.1655
|
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RCUT 5.0
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&END LENNARD-JONES
|
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&LENNARD-JONES
|
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ATOMS O H
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EPSILON 0.0
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SIGMA 3.1655
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RCUT 5.0
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&END LENNARD-JONES
|
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&LENNARD-JONES
|
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ATOMS H H
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EPSILON 0.0
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SIGMA 3.1655
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RCUT 5.0
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&END LENNARD-JONES
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&END NONBONDED
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&END FORCEFIELD
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&POISSON
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&EWALD
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EWALD_TYPE ewald
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ALPHA .40
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GMAX 11
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&END EWALD
|
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&END POISSON
|
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&END MM
|
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&SUBSYS
|
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&CELL
|
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ABC 13.5 13.5 13.5
|
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UNIT ANGSTROM
|
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&END CELL
|
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&COORD
|
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O 11.667599837210 7.964352234664 0.059453614019
|
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H 10.873359634781 8.005423314626 0.665667823055
|
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H 11.364979095795 7.770411108906 -0.873716837951
|
||||
O 2.314161441602 5.011228167767 2.784706973673
|
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H 1.663128370368 5.686998340596 3.130381117447
|
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H 2.659721328394 5.306531429441 1.893985965664
|
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O 10.262864742466 5.548805003571 11.360725453725
|
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H 10.424041748648 4.666485986338 11.802918991113
|
||||
H 9.436479204754 5.494708086386 10.800225647804
|
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O 5.937092785694 12.752770338234 7.554822749656
|
||||
H 6.459679552548 12.731874699056 8.407152758147
|
||||
H 6.560379344025 12.890048310674 6.784973290144
|
||||
O 1.052476316752 3.192494253568 0.284763135867
|
||||
H 1.009686510209 3.892635795528 0.997483876183
|
||||
H 1.385134340137 3.601676794269 -0.564888471374
|
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O 11.621014134223 7.899470257763 6.835708666826
|
||||
H 10.723243819476 8.290315257093 7.038806299646
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H 12.107936378358 8.496446358905 6.198114886544
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Ar 1.43 3.54 6.24
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Ar 4.43 10.54 9.24
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Ar 11.43 3.54 6.24
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Ar 11.43 3.54 2.24
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Ar 2.43 5.54 6.24
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&END COORD
|
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&TOPOLOGY
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CONNECTIVITY MOL_SET
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&MOL_SET
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NMOL 6
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CONN_FILE topology_fist_WAT.psf
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&END
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&MOL_SET
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NMOL 5
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CONN_FILE topology_fist_ARG.psf
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&END
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&END
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&END SUBSYS
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&END FORCE_EVAL
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&GLOBAL
|
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FFTLIB FFTSG
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PROJECT H2O_MC
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RUN_TYPE MC
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PRINT_LEVEL LOW
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&END GLOBAL
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&MOTION
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&MC
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IUPTRANS 6400000
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IUPVOLUME 3200000
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LBIAS no
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LSTOP yes
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NMOVES 1
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NSTEP 100
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PMSWAP 0.0
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PMSWAP_MOL 0.5 1.0
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PMTRAION 1.00
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PMTRAION_MOL 1.0 0.0
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PMTRANS 0.0
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PMTRANS_MOL 0.5 1.0
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PMROT_MOL 0.5 1.0
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PMVOLUME 0.00
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PRESSURE 1.013
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PROGRAM gemc
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RESTART no
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BOX2_FILE_NAME MC_Fist_box1.inp
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RESTART_FILE_NAME mc_restart_2
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RMDIHEDRAL 3.0 1.0
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RMANGLE 3.0 5.0
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RMBOND 0.074 0.07
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RMROT 26.0 16.0
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RMTRANS 0.38 0.25
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RMVOLUME 50.0
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TEMP 298.0
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IPRINT 10
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AVBMC_ATOM 1 1
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PMAVBMC_MOL 0.0 0.0
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AVBMC_RMIN 1.0 1.0
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AVBMC_RMAX 5.0 5.0
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PBIAS 0.5 0.5
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&END MC
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&END MOTION
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106
tests/MC/regtest/MC_KG.inp
Normal file
106
tests/MC/regtest/MC_KG.inp
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@ -0,0 +1,106 @@
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&FORCE_EVAL
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METHOD kg
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&DFT
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&XC
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&XC_FUNCTIONAL
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&PADE
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&END
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&KE_GGA
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FUNCTIONAL LLP
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&END
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&END
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&END XC
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&MGRID
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CUTOFF 50
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&END MGRID
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&QS
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eps_core_charge 1.0E-96
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eps_ppl 1.0E-96
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eps_pgf_orb 1.0E-10
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eps_gvg_rspace 1.0E-10
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eps_rho 1.0E-10
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method KG_NOPOL
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&END QS
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&SCF
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SCF_GUESS ATOMIC
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&END SCF
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&END DFT
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&SUBSYS
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&CELL
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ABC 5.0 5.0 5.0
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UNIT ANGSTROM
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&END CELL
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&COORD
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O 2.8618391587 1.1262212638 0.8067716497
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H 3.7885812039 1.2213178792 0.4837188849
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H 2.4050791412 1.6367607407 0.0086990777
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O 1.2482936756 0.6926552354 3.5876311084
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H 2.0049860962 0.0755517129 3.2546387846
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H 1.1567427889 1.2966422959 2.8169934311
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O 4.8631825886 4.1751225282 1.5320584673
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H 4.0339593053 4.7472306483 1.6023778687
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H 4.5959779716 3.3785364775 1.1011958798
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&END COORD
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&KIND O
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BASIS_SET KG-FEDPD-BARKER
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POTENTIAL ELP
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&END KIND
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&KIND H
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BASIS_SET KG-FEDPD-BARKER
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POTENTIAL ELP
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&END KIND
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&TOPOLOGY
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&MOL_SET
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NMOL 3
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CONN_FILE topology_atoms_WAT.psf
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&END
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CONNECTIVITY MOL_SET
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&END TOPOLOGY
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&END SUBSYS
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&END FORCE_EVAL
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&GLOBAL
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FFTLIB FFTSG
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|
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PROJECT h2o
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RUN_TYPE MC
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PRINT_LEVEL LOW
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&END GLOBAL
|
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&MOTION
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&MC
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IUPTRANS 100
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IUPVOLUME 100
|
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LBIAS no
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LSTOP no
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NMOVES 1
|
||||
NSTEP 10
|
||||
PMSWAP 0.0
|
||||
PMSWAP_MOL 1.0
|
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PMTRAION 0.00
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PMTRAION_MOL 1.0
|
||||
PMTRANS 0.5
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||||
PMTRANS_MOL 1.0
|
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PMROT_MOL 1.0
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||||
PMVOLUME 0.2
|
||||
PRESSURE 1.013
|
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PROGRAM traditional
|
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RESTART no
|
||||
RESTART_FILE_NAME mc_restart_1
|
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RMDIHEDRAL 1.0
|
||||
RMANGLE 3.0
|
||||
RMBOND 0.074
|
||||
RMROT 26.0
|
||||
RMTRANS 0.38
|
||||
RMVOLUME 1.0
|
||||
TEMP 298.0
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||||
IPRINT 1
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AVBMC_ATOM 1
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NSWAPMOVES 4
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PMAVBMC 0.5
|
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PMAVBMC_MOL 1.0
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AVBMC_RMIN 2.0
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AVBMC_RMAX 4.0
|
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PBIAS 0.5
|
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&END MC
|
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&END MOTION
|
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|
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|
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@ -6,7 +6,7 @@
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#
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# QS MC test for volume moves and the ref_cell on water
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MC_QS.inp 6
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# FIST MC testing NpT simulation with biasing on water
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MC_Fist.inp 6
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# KG MC testing GEMC simulation on water
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MC_KG_box1.inp 6
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# FIST MC testing binary Ar/water GEMC simulation
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MC_Fist_box1.inp 6
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# KG MC testing AVBMC NpT with KG
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MC_KG.inp 6
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|
|
|
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|
|
@ -8,3 +8,5 @@ MC_Fist.inp
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MC_Fist.inp
|
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# New spline implementation
|
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MC_Fist.inp
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# a lot of new MC stuff
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MC_QS.inp
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|
|
|
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22
tests/MC/regtest/topology_fist_ARG.psf
Normal file
22
tests/MC/regtest/topology_fist_ARG.psf
Normal file
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@ -0,0 +1,22 @@
|
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PSF
|
||||
|
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1 !NTITLE
|
||||
Topology file for argon
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|
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1 !NATOM
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1 ARG 1 ARG Ar Ar 0.000000 39.948000 0
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||||
|
||||
0 !NBOND
|
||||
|
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0 !NTHETA
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||||
|
||||
0 !NPHI
|
||||
|
||||
0 !NIMPHI
|
||||
|
||||
0 !NDON
|
||||
|
||||
0 !NACC
|
||||
|
||||
0 !NNB
|
||||
|
||||
Loading…
Add table
Add a link
Reference in a new issue