diff --git a/tests/Pimd/TEST_FILES b/tests/Pimd/TEST_FILES index 1c46073073..49d0dcc4ea 100644 --- a/tests/Pimd/TEST_FILES +++ b/tests/Pimd/TEST_FILES @@ -13,6 +13,7 @@ he32_only_restart.inp 40 2e-14 -7.039 water-in-helium.inp 9 7e-14 1.0713913726284391E-003 water-in-helium-restart.inp 9 1e-13 1.0717908679185048E-003 water-in-helium-lastforce.inp 9 7e-14 1.0714865845104339E-003 +water-micro-helium.inp 9 1e-13 1.0713355696395585E-003 w512_pint_nose.inp 9 8e-14 9.5780711530210407 w512_pint_gle.inp 9 3e-13 -3.5646497002020765 w512_pint_pile.inp 9 3e-12 0.70661010702892924 diff --git a/tests/Pimd/water-micro-helium.inp b/tests/Pimd/water-micro-helium.inp new file mode 100644 index 0000000000..344dcb30b8 --- /dev/null +++ b/tests/Pimd/water-micro-helium.inp @@ -0,0 +1,80 @@ +&GLOBAL + PROJECT_NAME water-micro-helium + RUN_TYPE PINT + PRINT_LEVEL MEDIUM +&END GLOBAL + +&MOTION + &PINT + P 4 + PROC_PER_REPLICA 1 + NUM_STEPS 5 + DT 0.5 + NRESPA 2 + TEMP 7.5 + T_TOL 0.0 + TRANSFORMATION NORMAL + &NOSE + NNOS 3 + &END NOSE + &HELIUM + PRESAMPLE T + SOLUTE_INTERACTION MWATER + POTENTIAL_FILE_NAME lj-test-pot.dat + NATOMS 2 + NBEADS 16 + NUM_ENV 7 + INOROT 200 + IROT 100 + BISECTION 8 + MAX_PERM_CYCLE 1 + PERIODIC F + DROPLET_RADIUS 15 + &PRINT + &COORDINATES ON + &EACH + MD 1 + &END EACH + &END COORDINATES + &ACTION ON + &EACH + MD 1 + &END EACH + &END ACTION + &END PRINT + &END HELIUM + &END PINT +&END MOTION + +&FORCE_EVAL + METHOD FIST + &MM + &POISSON + &EWALD + GMAX 25 + &END EWALD + &END POISSON + &FORCEFIELD + PARM_FILE_NAME ../Fist/sample_pot/water.pot + PARMTYPE CHM + &CHARGE + ATOM OT + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM HT + CHARGE 0.4238 + &END CHARGE + &END FORCEFIELD + &END MM + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + PERIODIC NONE + &END CELL + &TOPOLOGY + COORD_FILE_NAME ../Fist/sample_pdb/water_1.pdb + COORD_FILE_FORMAT PDB + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL