variable inp string ../mnz/A-mnz.data variable med string A-med-g1-25sat.data variable otp string A-g1-25sat.data variable trj string A-g1-25sat.lammpstrj variable numden string A-g1-25sat.dat variable rst string ./rstt/A-g1-25sat.*.restart variable zcen equal "xlo + 0.5*lz" variable seed equal 12345 variable T equal 298.15 variable dt equal 1.0 variable P equal 1.0 variable mu equal -10.5 variable tfac equal 5.0/3.0 # Initialization units real atom_style full pair_style lj/cut/coul/long 12.0 pair_modify shift yes tail no bond_style harmonic angle_style harmonic dimension 3 boundary p p p kspace_style pppm 1.0e-4 neighbor 2.0 bin neigh_modify delay 0 every 1 check yes # System definition read_data ./${inp} extra/bond/per/atom 2 extra/angle/per/atom 2 extra/special/per/atom 2 #add append read_data ./../mnz/A-mnz.data extra/bond/per/atom 2 extra/angle/per/atom 2 extra/special/per/atom 2 Reading data file ... orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.950000 33.476100 97.965000) 1 by 1 by 1 MPI processor grid reading atoms ... 3722 atoms reading velocities ... 3722 velocities scanning bonds ... 3 = max bonds/atom reading bonds ... 244 bonds Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 1 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 3 = max # of special neighbors special bonds CPU = 0.002 seconds read_data CPU = 0.021 seconds molecule h2omol spcfx.txt offset 10 0 0 0 0 Read molecule template h2omol: 1 molecules 0 fragments 3 atoms with max type 12 2 bonds with max type 1 1 angles with max type 1 0 dihedrals with max type 0 0 impropers with max type 0 create_atoms 0 single 34 27 42 mol h2omol ${seed} units box create_atoms 0 single 34 27 42 mol h2omol 12345 units box Created 3 atoms using box units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.950000 33.476100 97.965000) create_atoms CPU = 0.000 seconds group water type 11 12 3 atoms in group water group fluid type 5 8 9 11 12 365 atoms in group fluid # Simulation settings timestep ${dt} timestep 1 0 = # of size 2 clusters 0 = # of size 3 clusters 0 = # of size 4 clusters 1 = # of frozen angles find clusters CPU = 0.001 seconds variable h2ooxy atom "type==11" group gh2ooxy dynamic all var h2ooxy dynamic group gh2ooxy defined variable nO equal count(gh2ooxy) fix oxyavt all ave/time 1 1 1 v_nO file ${numden} fix oxyavt all ave/time 1 1 1 v_nO file A-g1-25sat.dat fix prntn0 all print 1 "Current H2O number = ${nO}" screen yes thermo 1 dump dmp all atom 1 ${trj} dump dmp all atom 1 A-g1-25sat.lammpstrj fix initgcmc water gcmc 1 100000 0 0 ${seed} ${T} ${mu} 0.1 mol h2omol tfac_insert ${tfac} shake shak full_energy fix initgcmc water gcmc 1 100000 0 0 12345 ${T} ${mu} 0.1 mol h2omol tfac_insert ${tfac} shake shak full_energy fix initgcmc water gcmc 1 100000 0 0 12345 298.15 ${mu} 0.1 mol h2omol tfac_insert ${tfac} shake shak full_energy fix initgcmc water gcmc 1 100000 0 0 12345 298.15 -10.5 0.1 mol h2omol tfac_insert ${tfac} shake shak full_energy fix initgcmc water gcmc 1 100000 0 0 12345 298.15 -10.5 0.1 mol h2omol tfac_insert 1.66666666666667 shake shak full_energy compute tall all temp compute_modify tall dynamic/dof yes fix nvtall all nvt temp ${T} ${T} 100.0 fix nvtall all nvt temp 298.15 ${T} 100.0 fix nvtall all nvt temp 298.15 298.15 100.0 fix_modify nvtall temp tall compute_modify thermo_temp dynamic/dof yes restart 5 ${rst} restart 5 ./rstt/A-g1-25sat.*.restart run 200 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:340) G vector (1/distance) = 0.23782075 grid = 18 16 40 stencil order = 7 estimated absolute RMS force accuracy = 0.021648898 estimated relative force accuracy = 6.5195013e-05 using double precision FFTW3 3d grid and FFT values/proc = 27025 11520 0 atoms in group FixGCMC:gcmc_exclusion_group:initgcmc 0 atoms in group FixGCMC:rotation_gas_atoms:initgcmc WARNING: Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies (src/neighbor.cpp:627) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 14 ghost atom cutoff = 14 binsize = 7, bins = 6 5 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut/coul/long/intel, perpetual attributes: half, newton on, intel pair build: half/bin/newton/intel stencil: half/bin/3d bin: intel Current H2O number = 1 Per MPI rank memory allocation (min/avg/max) = 52.49 | 52.49 | 52.49 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -710101.57 79.203184 -710022.37 31142.212 Current H2O number = 0 1 64.436433 -716484.76 74.782026 -715525.1 33038.683 Current H2O number = 385 2 119.48502 -718702.5 67.071117 -716913.38 32627.159 Current H2O number = 506 3 188.80923 -720464.07 64.073228 -717625.94 30605.038 Current H2O number = 563 4 270.37387 -722182.33 69.727442 -718080.52 27554.712 Current H2O number = 604 5 352.69119 -723783.8 81.182287 -718396.68 24299.475 Current H2O number = 638 6 430.67642 -725325.17 94.832648 -718686.99 21165.185 Current H2O number = 659 7 497.5051 -726578.93 108.2019 -718870.51 18230.348 Current H2O number = 684 8 550.19255 -727729.26 116.76248 -719131.96 15814.325 Current H2O number = 702 9 589.6673 -728466.58 116.85237 -719225.58 13518.895 Current H2O number = 720 10 615.89992 -729044.36 108.5416 -719361.7 11909.204 Current H2O number = 730 11 630.00101 -729417.27 97.629567 -719485.01 10649.11 Current H2O number = 744 12 633.59561 -729595.08 93.13634 -719573.42 9477.6607 Current H2O number = 757 13 629.19403 -729723.51 97.934659 -719698.51 8633.8987 Current H2O number = 769 14 621.71974 -729743.5 109.68245 -719795.03 7861.4762 Current H2O number = 778 15 616.10851 -729696.4 123.97679 -719815.08 7027.7936 Current H2O number = 773 16 613.2818 -729669.1 135.46723 -719839.35 6253.3706 Current H2O number = 774 17 612.59302 -729863.55 138.67399 -720004.95 5486.5258