diff --git a/tests/Fist/regtest-pol/KCl.inp b/tests/Fist/regtest-pol/KCl.inp new file mode 100644 index 0000000000..0829817092 --- /dev/null +++ b/tests/Fist/regtest-pol/KCl.inp @@ -0,0 +1,152 @@ +&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 diff --git a/tests/Fist/regtest-pol/KCl.xyz b/tests/Fist/regtest-pol/KCl.xyz new file mode 100644 index 0000000000..5bdbfb93e0 --- /dev/null +++ b/tests/Fist/regtest-pol/KCl.xyz @@ -0,0 +1,202 @@ +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 + 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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 diff --git a/tests/Fist/regtest-pol/TEST_FILES b/tests/Fist/regtest-pol/TEST_FILES index abf55485d4..f188c0459f 100644 --- a/tests/Fist/regtest-pol/TEST_FILES +++ b/tests/Fist/regtest-pol/TEST_FILES @@ -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