diff --git a/tests/MC/regtest/MC_Fist_box1.inp b/tests/MC/regtest/MC_Fist_box1.inp new file mode 100644 index 0000000000..8f9b0338ae --- /dev/null +++ b/tests/MC/regtest/MC_Fist_box1.inp @@ -0,0 +1,167 @@ + +&FORCE_EVAL + METHOD FIST + &MM + &FORCEFIELD + &SPLINE + EMAX_SPLINE 1000000.0 + &END + &CHARGE + ATOM Ar + CHARGE 0.0 + &END CHARGE + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &BOND + ATOMS O H + K 0.1 + R0 0.97572 + &END BOND + &BEND + ATOMS H O H + K 0.1 + THETA0 1.82422 + &END BEND + &NONBONDED + &LENNARD-JONES + ATOMS Ar Ar + EPSILON 60.0 + SIGMA 2.5 + RCUT 5.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Ar O + EPSILON 70.0 + SIGMA 2.8 + RCUT 5.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Ar H + EPSILON 0.0 + SIGMA 2.5 + RCUT 5.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS O O + EPSILON 78.19580 + SIGMA 3.1655 + RCUT 5.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS O H + EPSILON 0.0 + SIGMA 3.1655 + RCUT 5.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS H H + EPSILON 0.0 + SIGMA 3.1655 + RCUT 5.0 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON + &EWALD + EWALD_TYPE ewald + ALPHA .40 + GMAX 11 + &END EWALD + &END POISSON + &END MM + &SUBSYS + &CELL + ABC 13.5 13.5 13.5 + UNIT ANGSTROM + &END CELL + &COORD + O 11.667599837210 7.964352234664 0.059453614019 + H 10.873359634781 8.005423314626 0.665667823055 + H 11.364979095795 7.770411108906 -0.873716837951 + O 2.314161441602 5.011228167767 2.784706973673 + H 1.663128370368 5.686998340596 3.130381117447 + H 2.659721328394 5.306531429441 1.893985965664 + O 10.262864742466 5.548805003571 11.360725453725 + H 10.424041748648 4.666485986338 11.802918991113 + H 9.436479204754 5.494708086386 10.800225647804 + 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 + O 11.621014134223 7.899470257763 6.835708666826 + H 10.723243819476 8.290315257093 7.038806299646 + H 12.107936378358 8.496446358905 6.198114886544 + O 3.255054397643 5.532098285916 13.500752220167 + H 3.169785700155 4.860242146843 12.764995074351 + H 3.889107504717 6.253294143532 13.221731148935 + Ar 1.43 3.54 6.24 + Ar 4.43 10.54 9.24 + Ar 11.43 3.54 6.24 + Ar 11.43 3.54 2.24 + Ar 2.43 5.54 6.24 + Ar 10.43 5.54 5.24 + &END COORD + &TOPOLOGY + CONNECTIVITY MOL_SET + &MOL_SET + NMOL 7 + CONN_FILE topology_fist_WAT.psf + &END + &MOL_SET + NMOL 6 + CONN_FILE topology_fist_ARG.psf + &END + &END + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROJECT H2O_MC + RUN_TYPE MC + PRINT_LEVEL LOW +&END GLOBAL +&MOTION + &MC + IUPTRANS 100 + IUPVOLUME 100 + LBIAS yes + LSTOP no + NMOVES 1 + NSTEP 10 + PMSWAP 0.1 + PMSWAP_MOL 0.5 1.0 + PMTRAION 0.00 + PMTRAION_MOL 1.0 0.0 + PMTRANS 0.5 + PMTRANS_MOL 0.5 1.0 + PMROT_MOL 1.0 0.0 + PMVOLUME 0.05 + PRESSURE 1.013 + PROGRAM gemc + RESTART no + BOX2_FILE_NAME MC_Fist_box2.inp + RESTART_FILE_NAME mc_restart_1 + RMDIHEDRAL 3.0 1.0 + RMANGLE 3.0 5.0 + RMBOND 0.074 0.07 + RMROT 26.0 16.0 + RMTRANS 0.38 0.25 + RMVOLUME 500.0 + TEMP 298.0 + IPRINT 24 + AVBMC_ATOM 1 1 + PMAVBMC 0.0 + PMAVBMC_MOL 0.5 1.0 + AVBMC_RMIN 1.0 1.0 + AVBMC_RMAX 5.0 5.0 + PBIAS 0.5 0.5 + &END MC +&END MOTION diff --git a/tests/MC/regtest/MC_Fist_box2.inp b/tests/MC/regtest/MC_Fist_box2.inp new file mode 100644 index 0000000000..aea9e3b8c1 --- /dev/null +++ b/tests/MC/regtest/MC_Fist_box2.inp @@ -0,0 +1,162 @@ + +&FORCE_EVAL + METHOD FIST + &MM + &FORCEFIELD + &SPLINE + EMAX_SPLINE 1000000.0 + &END + &CHARGE + ATOM Ar + CHARGE 0.0 + &END CHARGE + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &BOND + ATOMS O H + K 0.1 + R0 0.97572 + &END BOND + &BEND + ATOMS H O H + K 0.1 + THETA0 1.82422 + &END BEND + &NONBONDED + &LENNARD-JONES + ATOMS Ar Ar + EPSILON 60.0 + SIGMA 2.5 + RCUT 5.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Ar O + EPSILON 70.0 + SIGMA 2.8 + RCUT 5.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS Ar H + EPSILON 0.0 + SIGMA 2.5 + RCUT 5.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS O O + EPSILON 78.19580 + SIGMA 3.1655 + RCUT 5.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS O H + EPSILON 0.0 + SIGMA 3.1655 + RCUT 5.0 + &END LENNARD-JONES + &LENNARD-JONES + ATOMS H H + EPSILON 0.0 + SIGMA 3.1655 + RCUT 5.0 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON + &EWALD + EWALD_TYPE ewald + ALPHA .40 + GMAX 11 + &END EWALD + &END POISSON + &END MM + &SUBSYS + &CELL + ABC 13.5 13.5 13.5 + UNIT ANGSTROM + &END CELL + &COORD + O 11.667599837210 7.964352234664 0.059453614019 + H 10.873359634781 8.005423314626 0.665667823055 + H 11.364979095795 7.770411108906 -0.873716837951 + O 2.314161441602 5.011228167767 2.784706973673 + H 1.663128370368 5.686998340596 3.130381117447 + H 2.659721328394 5.306531429441 1.893985965664 + O 10.262864742466 5.548805003571 11.360725453725 + H 10.424041748648 4.666485986338 11.802918991113 + H 9.436479204754 5.494708086386 10.800225647804 + 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 + O 11.621014134223 7.899470257763 6.835708666826 + H 10.723243819476 8.290315257093 7.038806299646 + H 12.107936378358 8.496446358905 6.198114886544 + Ar 1.43 3.54 6.24 + Ar 4.43 10.54 9.24 + Ar 11.43 3.54 6.24 + Ar 11.43 3.54 2.24 + Ar 2.43 5.54 6.24 + &END COORD + &TOPOLOGY + CONNECTIVITY MOL_SET + &MOL_SET + NMOL 6 + CONN_FILE topology_fist_WAT.psf + &END + &MOL_SET + NMOL 5 + CONN_FILE topology_fist_ARG.psf + &END + &END + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROJECT H2O_MC + RUN_TYPE MC + PRINT_LEVEL LOW +&END GLOBAL +&MOTION + &MC + IUPTRANS 6400000 + IUPVOLUME 3200000 + LBIAS no + LSTOP yes + NMOVES 1 + NSTEP 100 + PMSWAP 0.0 + PMSWAP_MOL 0.5 1.0 + PMTRAION 1.00 + PMTRAION_MOL 1.0 0.0 + PMTRANS 0.0 + PMTRANS_MOL 0.5 1.0 + PMROT_MOL 0.5 1.0 + PMVOLUME 0.00 + PRESSURE 1.013 + PROGRAM gemc + RESTART no + BOX2_FILE_NAME MC_Fist_box1.inp + RESTART_FILE_NAME mc_restart_2 + RMDIHEDRAL 3.0 1.0 + RMANGLE 3.0 5.0 + RMBOND 0.074 0.07 + RMROT 26.0 16.0 + RMTRANS 0.38 0.25 + RMVOLUME 50.0 + TEMP 298.0 + IPRINT 10 + AVBMC_ATOM 1 1 + PMAVBMC_MOL 0.0 0.0 + AVBMC_RMIN 1.0 1.0 + AVBMC_RMAX 5.0 5.0 + PBIAS 0.5 0.5 + &END MC +&END MOTION diff --git a/tests/MC/regtest/MC_KG.inp b/tests/MC/regtest/MC_KG.inp new file mode 100644 index 0000000000..ffba284660 --- /dev/null +++ b/tests/MC/regtest/MC_KG.inp @@ -0,0 +1,106 @@ + +&FORCE_EVAL + METHOD kg + &DFT + &XC + &XC_FUNCTIONAL + &PADE + &END + &KE_GGA + FUNCTIONAL LLP + &END + &END + &END XC + &MGRID + CUTOFF 50 + &END MGRID + &QS + 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 + &END QS + &SCF + SCF_GUESS ATOMIC + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 5.0 5.0 5.0 + UNIT ANGSTROM + &END CELL + &COORD + O 2.8618391587 1.1262212638 0.8067716497 + H 3.7885812039 1.2213178792 0.4837188849 + H 2.4050791412 1.6367607407 0.0086990777 + O 1.2482936756 0.6926552354 3.5876311084 + H 2.0049860962 0.0755517129 3.2546387846 + H 1.1567427889 1.2966422959 2.8169934311 + O 4.8631825886 4.1751225282 1.5320584673 + H 4.0339593053 4.7472306483 1.6023778687 + H 4.5959779716 3.3785364775 1.1011958798 + &END COORD + &KIND O + BASIS_SET KG-FEDPD-BARKER + POTENTIAL ELP + &END KIND + &KIND H + BASIS_SET KG-FEDPD-BARKER + POTENTIAL ELP + &END KIND + &TOPOLOGY + &MOL_SET + NMOL 3 + CONN_FILE topology_atoms_WAT.psf + &END + CONNECTIVITY MOL_SET + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + + PROJECT h2o + RUN_TYPE MC + PRINT_LEVEL LOW +&END GLOBAL +&MOTION + &MC + IUPTRANS 100 + IUPVOLUME 100 + LBIAS no + LSTOP no + NMOVES 1 + NSTEP 10 + PMSWAP 0.0 + PMSWAP_MOL 1.0 + PMTRAION 0.00 + PMTRAION_MOL 1.0 + PMTRANS 0.5 + PMTRANS_MOL 1.0 + PMROT_MOL 1.0 + PMVOLUME 0.2 + PRESSURE 1.013 + PROGRAM traditional + RESTART no + RESTART_FILE_NAME mc_restart_1 + RMDIHEDRAL 1.0 + RMANGLE 3.0 + RMBOND 0.074 + RMROT 26.0 + RMTRANS 0.38 + RMVOLUME 1.0 + TEMP 298.0 + IPRINT 1 + AVBMC_ATOM 1 + NSWAPMOVES 4 + PMAVBMC 0.5 + PMAVBMC_MOL 1.0 + AVBMC_RMIN 2.0 + AVBMC_RMAX 4.0 + PBIAS 0.5 + &END MC +&END MOTION + diff --git a/tests/MC/regtest/TEST_FILES b/tests/MC/regtest/TEST_FILES index e8280444b9..58714bfd4a 100644 --- a/tests/MC/regtest/TEST_FILES +++ b/tests/MC/regtest/TEST_FILES @@ -6,7 +6,7 @@ # # QS MC test for volume moves and the ref_cell on water MC_QS.inp 6 -# FIST MC testing NpT simulation with biasing on water -MC_Fist.inp 6 -# KG MC testing GEMC simulation on water -MC_KG_box1.inp 6 +# FIST MC testing binary Ar/water GEMC simulation +MC_Fist_box1.inp 6 +# KG MC testing AVBMC NpT with KG +MC_KG.inp 6 diff --git a/tests/MC/regtest/TEST_FILES_RESET b/tests/MC/regtest/TEST_FILES_RESET index 58dc96c3d8..845d0ec167 100644 --- a/tests/MC/regtest/TEST_FILES_RESET +++ b/tests/MC/regtest/TEST_FILES_RESET @@ -8,3 +8,5 @@ MC_Fist.inp MC_Fist.inp # New spline implementation MC_Fist.inp +# a lot of new MC stuff +MC_QS.inp diff --git a/tests/MC/regtest/topology_fist_ARG.psf b/tests/MC/regtest/topology_fist_ARG.psf new file mode 100644 index 0000000000..1c81472b10 --- /dev/null +++ b/tests/MC/regtest/topology_fist_ARG.psf @@ -0,0 +1,22 @@ + PSF + + 1 !NTITLE + Topology file for argon + + 1 !NATOM + 1 ARG 1 ARG Ar Ar 0.000000 39.948000 0 + + 0 !NBOND + + 0 !NTHETA + + 0 !NPHI + + 0 !NIMPHI + + 0 !NDON + + 0 !NACC + + 0 !NNB +