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Add test input for &BMHFTD section

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Matthias Krack 2021-10-19 11:47:36 +02:00
parent 57e7b78b7e
commit bfbd41c0eb
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152
tests/Fist/regtest-pol/KCl.inp Normal file
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&GLOBAL
RUN_TYPE MD
PROJECT_NAME KCl
PRINT_LEVEL medium
&END GLOBAL
&MOTION
&MD
ENSEMBLE NPT_I
STEPS 40
TIMESTEP 1.0
TEMPERATURE 1070
&THERMOSTAT
TYPE NOSE
&NOSE
TIMECON 100
&END NOSE
&END THERMOSTAT
&BAROSTAT
PRESSURE 1.01325
TIMECON 100
&END BAROSTAT
&END MD
&PRINT
&TRAJECTORY
&EACH
MD 5
&END EACH
&END TRAJECTORY
&CELL
&EACH
MD 5
&END EACH
&END CELL
&VELOCITIES
&EACH
MD 5
&END EACH
&END VELOCITIES
&FORCES
&EACH
MD 5
&END EACH
&END FORCES
&STRESS
&EACH
MD 5
&END EACH
&END STRESS
&RESTART on
&EACH
MD 20
&END EACH
&END RESTART
&RESTART_HISTORY
&EACH
MD 20
&END EACH
&END RESTART_HISTORY
&END PRINT
&END MOTION
&FORCE_EVAL
STRESS_TENSOR ANALYTICAL
METHOD FIST
&MM
&FORCEFIELD
&SPLINE
R0_NB 0.1
EMAX_SPLINE 1.0E5
&END SPLINE
&NONBONDED
&BMHFTD
ATOMS Cl Cl
A 100.0
B 2.89128
C 4.88053
D 45.84421
BD 3.21254
RCUT 10.0
&END BMHFTD
&BMHFTD
ATOMS Cl K
A 57.7
B 2.92907
C 1.10101
D 1.67438
BD 2.83459 2.83459
RCUT 10.0
&END BMHFTD
&BMHFTD
ATOMS K K
A 54.5
B 2.94797
C 0.55731
D 0.55731
BD 2.83459 1.2
RCUT 10.0
&END BMHFTD
&END NONBONDED
&DIPOLE
APOL 2.96369
ATOM Cl
&DAMPING
ATOM K
BIJ 2.759
ORDER 4
CIJ 2.8
&END DAMPING
&END DIPOLE
&CHARGE
ATOM Cl
CHARGE -1.0
&END CHARGE
&CHARGE
ATOM K
CHARGE 1.0
&END CHARGE
&END FORCEFIELD
&POISSON
&EWALD
EWALD_TYPE ewald
ALPHA 0.35
GMAX 23
O_SPLINE 6
&MULTIPOLES
MAX_MULTIPOLE_EXPANSION dipole
POL_SCF conjugate_gradient
EPS_POL 1.0E-6
MAX_IPOL_ITER 100
&END MULTIPOLES
&END EWALD
&END POISSON
&END MM
&SUBSYS
&TOPOLOGY
COORD_FILE_FORMAT xyz
COORD_FILE_NAME KCl.xyz
&END TOPOLOGY
&CELL
ABC 21.744 21.744 21.744
&END CELL
&KIND K
ELEMENT K
MASS 39.098
&END KIND
&KIND Cl
ELEMENT Cl
MASS 35.453
&END KIND
&END SUBSYS
&END FORCE_EVAL

202
tests/Fist/regtest-pol/KCl.xyz Normal file
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200
generated by VMD
K 1.437000 10.157000 0.871000
K 16.559000 21.466000 19.340000
K 4.890000 10.050000 14.182000
K 12.690000 6.907000 5.770000
K 10.215000 13.146000 3.178000
K 12.272000 16.938000 4.510000
K 3.482000 3.339000 9.089000
K 2.732000 9.237000 18.608000
K 16.434999 20.367001 5.207000
K 18.232000 17.396999 11.884000
K 1.479000 3.442000 4.880000
K 7.306000 1.638000 19.340000
K 13.559000 5.277000 12.752000
K 21.245001 20.987000 7.393000
K 5.537000 14.511000 14.845000
K 4.764000 1.357000 13.049000
K 18.493000 12.211000 11.715000
K 13.144000 0.282000 7.193000
K 20.993000 12.377000 18.791000
K 13.473000 14.082000 0.754000
K 8.843000 13.332000 20.521999
K 4.598000 19.271999 9.502000
K 14.197000 15.397000 17.766001
K 12.504000 12.134000 6.802000
K 11.940000 4.177000 7.591000
K 18.933001 8.358000 17.039000
K 8.513000 11.504000 11.871000
K 1.744000 19.608999 3.239000
K 8.247000 5.537000 13.519000
K 0.818000 15.679000 21.139999
K 21.392000 12.832000 4.629000
K 11.813000 10.024000 14.282000
K 16.979000 8.820000 12.900000
K 4.006000 4.867000 12.584000
K 20.770000 6.659000 8.489000
K 19.958000 20.639999 0.118000
K 13.998000 8.464000 10.235000
K 1.852000 5.659000 16.688000
K 0.729000 6.605000 13.314000
K 20.777000 17.391001 5.531000
K 5.930000 16.861000 1.866000
K 6.888000 12.661000 7.959000
K 9.470000 7.287000 18.830999
K 0.463000 12.381000 8.660000
K 15.303000 10.890000 3.058000
K 5.749000 1.303000 2.746000
K 4.463000 4.203000 0.143000
K 17.384001 0.508000 10.064000
K 9.721000 16.042000 7.739000
K 13.769000 13.836000 12.066000
K 17.927000 11.674000 7.819000
K 4.157000 6.275000 3.762000
K 17.080999 4.917000 7.874000
K 9.680000 9.617000 1.762000
K 6.400000 16.393000 10.573000
K 5.025000 12.981000 1.659000
K 13.386000 18.917999 9.847000
K 13.671000 0.122000 1.341000
K 18.698000 12.909000 2.361000
K 0.126000 11.463000 14.151000
K 2.765000 14.234000 11.468000
K 7.620000 21.054001 9.866000
K 13.007000 19.556000 15.396000
K 0.216000 2.533000 12.785000
K 3.930000 20.540001 20.759001
K 10.272000 13.682000 16.733999
K 7.947000 7.880000 5.671000
K 13.015000 5.639000 0.420000
K 7.633000 18.230000 19.235001
K 13.216000 7.692000 16.747999
K 2.936000 16.525999 6.340000
K 8.501000 3.266000 5.232000
K 11.240000 2.247000 18.514999
K 17.243000 16.386000 7.201000
K 20.386999 15.438000 14.620000
K 21.313999 17.089001 9.870000
K 6.866000 7.934000 9.562000
K 2.932000 0.479000 16.795000
K 16.563000 11.212000 20.083000
K 20.632000 2.524000 17.393999
K 5.457000 10.509000 4.996000
K 3.740000 18.257000 15.405000
K 10.474000 1.597000 13.842000
K 20.683001 20.261999 13.790000
K 3.789000 14.157000 18.768000
K 10.572000 16.316999 13.423000
K 17.763000 16.214001 19.325001
K 14.085000 18.466999 20.867001
K 21.122000 19.187000 17.662001
K 1.184000 9.017000 4.848000
K 16.621000 17.285000 2.132000
K 15.993000 2.265000 5.129000
K 20.677000 6.412000 2.817000
K 1.066000 1.961000 0.009000
K 8.835000 3.526000 9.619000
K 9.775000 3.912000 0.937000
K 16.400999 12.200000 14.891000
K 15.974000 7.022000 5.373000
K 20.837999 5.400000 20.541000
K 18.173000 5.155000 15.343000
Cl 1.739000 3.538000 19.299000
Cl 6.469000 5.592000 11.359000
Cl 6.232000 4.478000 3.295000
Cl 12.852000 12.657000 3.628000
Cl 17.323000 18.749001 21.197001
Cl 6.578000 1.970000 10.794000
Cl 16.562000 9.519000 18.122999
Cl 3.533000 6.884000 0.708000
Cl 7.521000 9.186000 12.391000
Cl 4.797000 0.411000 18.722000
Cl 10.228000 4.636000 19.280001
Cl 17.270000 14.686000 9.483000
Cl 15.700000 5.650000 10.590000
Cl 14.798000 17.878000 17.804001
Cl 16.697001 15.046000 13.126000
Cl 16.875999 21.552000 2.892000
Cl 2.535000 1.415000 3.397000
Cl 0.009000 10.283000 6.935000
Cl 21.285999 0.599000 15.443000
Cl 19.948999 8.899000 14.205000
Cl 19.202999 0.484000 19.225000
Cl 1.388000 4.850000 11.170000
Cl 8.133000 17.969999 8.744000
Cl 11.428000 6.373000 10.070000
Cl 21.358000 17.509001 12.552000
Cl 13.994000 16.886000 1.643000
Cl 10.331000 15.360000 18.962000
Cl 8.942000 5.609000 7.201000
Cl 5.133000 16.525000 17.664000
Cl 17.687000 1.087000 7.064000
Cl 1.418000 19.059000 5.802000
Cl 11.628000 12.012000 12.265000
Cl 5.802000 2.594000 6.296000
Cl 20.995001 9.409000 2.374000
Cl 16.462999 12.527000 0.953000
Cl 5.121000 11.814000 18.417999
Cl 1.385000 13.297000 16.500000
Cl 0.268000 8.283000 19.112000
Cl 13.472000 20.979000 20.167000
Cl 21.035999 17.042000 19.280001
Cl 8.703000 21.332001 17.632000
Cl 0.009000 0.070000 10.423000
Cl 1.295000 6.116000 3.941000
Cl 12.786000 12.429000 15.672000
Cl 21.729000 3.782000 7.558000
Cl 2.473000 10.686000 12.932000
Cl 20.493999 14.990000 1.205000
Cl 19.841999 5.774000 17.669001
Cl 3.322000 15.432000 1.245000
Cl 7.802000 10.139000 3.688000
Cl 3.242000 7.324000 14.738000
Cl 1.937000 19.705999 17.228001
Cl 1.813000 12.605000 20.841000
Cl 3.834000 13.375000 5.870000
Cl 18.316000 6.902000 6.930000
Cl 14.352000 0.978000 9.597000
Cl 19.493999 18.670000 8.132000
Cl 18.254999 17.823000 4.657000
Cl 12.633000 1.570000 15.672000
Cl 18.049999 10.100000 10.574000
Cl 20.830000 4.179000 14.427000
Cl 7.002000 2.258000 0.394000
Cl 18.988001 18.445000 15.300000
Cl 20.240999 4.081000 0.862000
Cl 12.351000 16.711000 11.226000
Cl 21.620001 14.570000 6.292000
Cl 2.517000 2.761000 14.781000
Cl 9.928000 5.765000 3.939000
Cl 4.426000 7.312000 6.471000
Cl 16.247999 19.334999 10.680000
Cl 1.029000 21.014000 1.025000
Cl 3.721000 9.968000 2.940000
Cl 4.031000 16.628000 12.873000
Cl 15.432000 8.050000 2.143000
Cl 12.550000 2.677000 0.707000
Cl 15.516000 14.502000 20.155001
Cl 2.830000 16.757999 9.420000
Cl 4.736000 19.315001 1.574000
Cl 7.883000 9.852000 8.087000
Cl 7.948000 2.812000 14.366000
Cl 10.749000 12.283000 0.434000
Cl 8.171000 13.373000 13.918000
Cl 5.248000 20.112000 12.218000
Cl 9.898000 1.735000 7.582000
Cl 9.643000 16.191000 4.252000
Cl 18.922001 12.216000 15.815000
Cl 17.443001 13.005000 5.273000
Cl 14.006000 19.065001 6.132000
Cl 14.650000 9.860000 13.438000
Cl 14.276000 9.217000 7.322000
Cl 15.239000 6.003000 15.219000
Cl 11.418000 8.179000 21.572001
Cl 20.976999 13.555000 12.310000
Cl 10.011000 13.371000 7.849000
Cl 13.389000 1.977000 4.482000
Cl 14.613000 4.845000 6.013000
Cl 5.238000 13.104000 10.401000
Cl 7.787000 14.662000 1.237000
Cl 10.702000 19.770000 13.906000
Cl 10.636000 7.902000 15.588000

1
tests/Fist/regtest-pol/TEST_FILES
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@ -20,4 +20,5 @@ flibe.inp 2 1.0E-14 -
fli_small1.inp 11 1.0E-14 1.310083443876858
fli_small2.inp 11 1.0E-14 -0.280532103030175
fli_small3.inp 11 1.0E-14 -0.204261021617205
KCl.inp 11 1.0E-14 -24.317268314809542
#EOF