diff --git a/examples/mc/log.03Mar22.gcmc.co2.g++.4 b/examples/mc/log.03Mar22.gcmc.co2.g++.4 new file mode 100644 index 0000000000..14ee964a27 --- /dev/null +++ b/examples/mc/log.03Mar22.gcmc.co2.g++.4 @@ -0,0 +1,198 @@ +LAMMPS (17 Feb 2022) +# GCMC for CO2 molecular fluid, rigid/small dynamics +# Rigid CO2 TraPPE model +# [Potoff and J.I. Siepmann, Vapor-liquid equilibria of +# mixtures containing alkanes, carbon dioxide and +# nitrogen AIChE J., 47,1676-1682 (2001)]. + +# variables available on command line + +variable mu index -8.1 +variable disp index 0.5 +variable temp index 338.0 +variable lbox index 10.0 +variable spacing index 5.0 + +# global model settings + +units real +atom_style full +boundary p p p +pair_style lj/cut/coul/long 14 +pair_modify mix arithmetic tail yes +kspace_style ewald 0.0001 +bond_style harmonic +angle_style harmonic + +# box, start molecules on simple cubic lattice + +lattice sc ${spacing} +lattice sc 5.0 +Lattice spacing in x,y,z = 5 5 5 +region box block 0 ${lbox} 0 ${lbox} 0 ${lbox} units box +region box block 0 10.0 0 ${lbox} 0 ${lbox} units box +region box block 0 10.0 0 10.0 0 ${lbox} units box +region box block 0 10.0 0 10.0 0 10.0 units box +create_box 2 box bond/types 1 angle/types 1 extra/bond/per/atom 2 extra/angle/per/atom 1 extra/special/per/atom 2 +Created orthogonal box = (0 0 0) to (10 10 10) + 1 by 2 by 2 MPI processor grid +molecule co2mol CO2.txt +Read molecule template co2mol: + 1 molecules + 0 fragments + 3 atoms with max type 2 + 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 box mol co2mol 464563 units box +Created 24 atoms + using box units in orthogonal box = (0 0 0) to (10 10 10) + create_atoms CPU = 0.002 seconds + +# rigid CO2 TraPPE model + +pair_coeff 1 1 0.053649 2.8 +pair_coeff 2 2 0.156973 3.05 +bond_coeff 1 0 1.16 +angle_coeff 1 0 180 + +# masses + +mass 1 12.0107 +mass 2 15.9994 + +# MD settings + +group co2 type 1 2 +24 atoms in group co2 +neighbor 2.0 bin +neigh_modify every 1 delay 10 check yes +velocity all create ${temp} 54654 +velocity all create 338.0 54654 +timestep 1.0 + +# rigid constraints with thermostat + +fix myrigid co2 rigid/small molecule mol co2mol + create bodies CPU = 0.000 seconds + 8 rigid bodies with 24 atoms + 1.16 = max distance from body owner to body atom + +# dynamically update fix rigid/nvt/small temperature ndof +fix_modify myrigid dynamic/dof yes + +# gcmc + +variable tfac equal 5.0/3.0 # (3 trans + 2 rot)/(3 trans) +fix mygcmc co2 gcmc 100 100 0 0 54341 ${temp} ${mu} ${disp} mol co2mol tfac_insert ${tfac} group co2 rigid myrigid +fix mygcmc co2 gcmc 100 100 0 0 54341 338.0 ${mu} ${disp} mol co2mol tfac_insert ${tfac} group co2 rigid myrigid +fix mygcmc co2 gcmc 100 100 0 0 54341 338.0 -8.1 ${disp} mol co2mol tfac_insert ${tfac} group co2 rigid myrigid +fix mygcmc co2 gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol co2mol tfac_insert ${tfac} group co2 rigid myrigid +fix mygcmc co2 gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol co2mol tfac_insert 1.66666666666667 group co2 rigid myrigid + +# atom counts + +variable carbon atom "type==1" +variable oxygen atom "type==2" +group carbon dynamic co2 var carbon +dynamic group carbon defined +group oxygen dynamic co2 var oxygen +dynamic group oxygen defined +variable nC equal count(carbon) +variable nO equal count(oxygen) + +# output + +variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+0.1) +variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+0.1) +variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+0.1) +variable racc equal f_mygcmc[8]/(f_mygcmc[7]+0.1) + +# dynamically update default temperature ndof +compute_modify thermo_temp dynamic/dof yes + +thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc v_nC v_nO +thermo 1000 + +# run + +run 20000 +Ewald initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:340) + G vector (1/distance) = 0.16463644 + estimated absolute RMS force accuracy = 0.033206372 + estimated relative force accuracy = 0.0001 + KSpace vectors: actual max1d max3d = 16 2 62 + kxmax kymax kzmax = 2 2 2 + generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule +WARNING: Fix gcmc using full_energy option (src/MC/fix_gcmc.cpp:486) +0 atoms in group FixGCMC:gcmc_exclusion_group:mygcmc +0 atoms in group FixGCMC:rotation_gas_atoms:mygcmc +WARNING: Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies (src/neighbor.cpp:635) +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 16 + ghost atom cutoff = 16 + binsize = 8, bins = 2 2 2 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 15.98 | 15.98 | 15.98 Mbytes +Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_racc v_nC v_nO + 0 386.52184 23582.465 -3.2433417 14.209828 0.5846359 24 0 0 0 0 8 16 + 1000 384.36044 168.85423 -23.23758 19.858894 0.80387436 33 0.066251757 0.059749054 0 0 11 22 + 2000 259.20275 79.927114 -7.8419025 6.9537074 0.43847693 18 0.051929539 0.052057755 0 0 6 12 + 3000 302.33017 445.51546 -13.370306 12.616643 0.65771539 27 0.047267159 0.046725853 0 0 9 18 + 4000 311.19874 -941.64049 -29.224589 17.624862 0.87695385 36 0.054172258 0.052814245 0 0 12 24 + 5000 357.15913 -643.8797 -23.716174 18.453474 0.80387436 33 0.044110118 0.044289139 0 0 11 22 + 6000 343.81577 816.03183 -23.966196 17.764058 0.80387436 33 0.042107357 0.041553567 0 0 11 22 + 7000 360.66228 -396.06153 -12.261373 13.259144 0.5846359 24 0.046352562 0.047370093 0 0 8 16 + 8000 536.38773 97.164555 -1.3308134 6.3954798 0.21923846 9 0.088510977 0.090746839 0 0 3 6 + 9000 768.3631 251.53458 -0.87836731 5.3441371 0.14615898 6 0.11093712 0.11396968 0 0 2 4 + 10000 219.20608 -312.87929 -18.365974 9.1477634 0.65771539 27 0.117446 0.11875767 0 0 9 18 + 11000 380.32873 -455.7618 -19.955783 17.761107 0.73079488 30 0.11798452 0.11947738 0 0 10 20 + 12000 379.24355 197.4359 -2.1821544 4.521812 0.21923846 9 0.12913146 0.13205423 0 0 3 6 + 13000 396.07556 137.32879 -13.038496 14.561054 0.5846359 24 0.14552187 0.14709749 0 0 8 16 + 14000 324.11748 156.7682 -7.5905299 8.6951939 0.43847693 18 0.14458311 0.14598959 0 0 6 12 + 15000 355.07055 -171.07765 -14.067188 14.81757 0.65771539 27 0.14061899 0.14191715 0 0 9 18 + 16000 303.99764 -48.184319 -22.94389 15.70676 0.80387436 33 0.13709205 0.13778218 0 0 11 22 + 17000 233.8048 -12.817441 -10.840623 8.5954415 0.5846359 24 0.13670252 0.13812514 0 0 8 16 + 18000 288.74916 157.63378 -6.0604526 7.7463575 0.43847693 18 0.14212703 0.14298282 0 0 6 12 + 19000 285.23652 -41.79006 -1.0403841 1.9838837 0.14615898 6 0.1500458 0.15058244 0 0 2 4 + 20000 537.62536 77.091199 -3.9443433 9.0811682 0.29231795 12 0.15563619 0.1561609 0 0 4 8 +Loop time of 8.33966 on 4 procs for 20000 steps with 12 atoms + +Performance: 207.203 ns/day, 0.116 hours/ns, 2398.178 timesteps/s +99.9% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.23792 | 0.33196 | 0.40407 | 10.7 | 3.98 +Bond | 0.0061255 | 0.0062467 | 0.0063458 | 0.1 | 0.07 +Kspace | 0.1676 | 0.2404 | 0.33413 | 12.6 | 2.88 +Neigh | 0.019046 | 0.019101 | 0.01916 | 0.0 | 0.23 +Comm | 0.67736 | 0.68025 | 0.68266 | 0.3 | 8.16 +Output | 0.00081757 | 0.00087737 | 0.0010462 | 0.0 | 0.01 +Modify | 7.0053 | 7.0093 | 7.0134 | 0.1 | 84.05 +Other | | 0.05152 | | | 0.62 + +Nlocal: 3 ave 5 max 0 min +Histogram: 1 0 0 0 1 0 0 0 0 2 +Nghost: 711 ave 750 max 671 min +Histogram: 1 1 0 0 0 0 0 0 0 2 +Neighs: 321.25 ave 568 max 0 min +Histogram: 1 0 0 1 0 0 0 0 1 1 + +Total # of neighbors = 1285 +Ave neighs/atom = 107.08333 +Ave special neighs/atom = 2 +Neighbor list builds = 20160 +Dangerous builds = 0 + +Total wall time: 0:00:08 diff --git a/examples/mc/log.03Mar22.gcmc.h2o.g++.4 b/examples/mc/log.03Mar22.gcmc.h2o.g++.4 new file mode 100644 index 0000000000..63f14c0d7c --- /dev/null +++ b/examples/mc/log.03Mar22.gcmc.h2o.g++.4 @@ -0,0 +1,296 @@ +LAMMPS (17 Feb 2022) +# fix gcmc example with fix shake + +# variables available on command line + +variable mu index -8.1 +variable disp index 0.5 +variable temp index 338.0 +variable lbox index 10.0 +variable spacing index 5.0 + +# global model settings + +units real +atom_style full +boundary p p p +pair_style lj/cut/coul/long 14 +pair_modify mix arithmetic tail yes +kspace_style ewald 0.0001 +bond_style harmonic +angle_style harmonic + +# box, start molecules on simple cubic lattice + +lattice sc ${spacing} +lattice sc 5.0 +Lattice spacing in x,y,z = 5 5 5 +region box block 0 ${lbox} 0 ${lbox} 0 ${lbox} units box +region box block 0 10.0 0 ${lbox} 0 ${lbox} units box +region box block 0 10.0 0 10.0 0 ${lbox} units box +region box block 0 10.0 0 10.0 0 10.0 units box +create_box 2 box bond/types 1 angle/types 1 extra/bond/per/atom 2 extra/angle/per/atom 1 extra/special/per/atom 2 +Created orthogonal box = (0 0 0) to (10 10 10) + 1 by 2 by 2 MPI processor grid + +molecule h2omol H2O.txt +Read molecule template h2omol: + 1 molecules + 0 fragments + 3 atoms with max type 2 + 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 box mol h2omol 464563 units box +Created 24 atoms + using box units in orthogonal box = (0 0 0) to (10 10 10) + create_atoms CPU = 0.002 seconds + +# rigid SPC/E water model + +pair_coeff 1 1 0.15535 3.166 +pair_coeff * 2 0.0000 0.0000 + +bond_coeff 1 1000 1.0 +angle_coeff 1 100 109.47 + +# masses + +mass 1 15.9994 +mass 2 1.0 + +# MD settings + +group h2o type 1 2 +24 atoms in group h2o +neighbor 2.0 bin +neigh_modify every 1 delay 1 check yes +velocity all create ${temp} 54654 +velocity all create 338.0 54654 +timestep 1.0 + +minimize 0.0 0.0 100 1000 +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) +Ewald initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:340) + G vector (1/distance) = 0.17044845 + estimated absolute RMS force accuracy = 0.033206374 + estimated relative force accuracy = 0.00010000001 + KSpace vectors: actual max1d max3d = 16 2 62 + kxmax kymax kzmax = 2 2 2 + generated 0 of 1 mixed pair_coeff terms from arithmetic mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 16 + ghost atom cutoff = 16 + binsize = 8, bins = 2 2 2 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 11.85 | 11.85 | 11.85 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 338 -4.9610706 9.2628112e-06 18.211756 730.90791 + 100 338 -15.815905 0.10936727 7.4662793 -278.75864 +Loop time of 0.0318772 on 4 procs for 100 steps with 24 atoms + +99.9% CPU use with 4 MPI tasks x no OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -4.96106135392776 -15.6966371009978 -15.7065379926413 + Force two-norm initial, final = 15.47396 4.3807065 + Force max component initial, final = 5.8004229 2.0143175 + Final line search alpha, max atom move = 0.0046871063 0.00944132 + Iterations, force evaluations = 100 346 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0044502 | 0.008939 | 0.014884 | 4.0 | 28.04 +Bond | 0.00010079 | 0.00013115 | 0.0001615 | 0.0 | 0.41 +Kspace | 0.0015161 | 0.0073496 | 0.011723 | 4.3 | 23.06 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.013957 | 0.014086 | 0.01416 | 0.1 | 44.19 +Output | 1.1416e-05 | 1.2871e-05 | 1.6202e-05 | 0.0 | 0.04 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.001359 | | | 4.26 + +Nlocal: 6 ave 8 max 3 min +Histogram: 1 0 0 0 1 0 0 0 0 2 +Nghost: 1722 ave 1725 max 1720 min +Histogram: 2 0 0 0 0 0 1 0 0 1 +Neighs: 1256.75 ave 2101 max 667 min +Histogram: 1 0 1 0 1 0 0 0 0 1 + +Total # of neighbors = 5027 +Ave neighs/atom = 209.45833 +Ave special neighs/atom = 2 +Neighbor list builds = 0 +Dangerous builds = 0 +reset_timestep 0 + +# rigid constraints with thermostat + +fix mynvt h2o nvt temp ${temp} ${temp} 100 +fix mynvt h2o nvt temp 338.0 ${temp} 100 +fix mynvt h2o nvt temp 338.0 338.0 100 +fix wshake h2o shake 0.0001 50 0 b 1 a 1 mol h2omol + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 8 = # of frozen angles + find clusters CPU = 0.001 seconds + +# important to make temperature dofs dynamic + +compute_modify thermo_temp dynamic/dof yes +compute_modify mynvt_temp dynamic/dof yes + +run 1000 +Ewald initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:340) + G vector (1/distance) = 0.17044845 + estimated absolute RMS force accuracy = 0.033206374 + estimated relative force accuracy = 0.00010000001 + KSpace vectors: actual max1d max3d = 16 2 62 + kxmax kymax kzmax = 2 2 2 + generated 0 of 1 mixed pair_coeff terms from arithmetic mixing rule +Per MPI rank memory allocation (min/avg/max) = 11.6 | 11.6 | 11.6 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 518.26667 -15.815905 0 7.3569121 -385.7767 + 1000 240.84589 -44.723106 0 -33.954368 61.365522 +Loop time of 0.0928135 on 4 procs for 1000 steps with 24 atoms + +Performance: 930.900 ns/day, 0.026 hours/ns, 10774.300 timesteps/s +99.9% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0079337 | 0.014647 | 0.023202 | 4.8 | 15.78 +Bond | 7.45e-05 | 9.0251e-05 | 0.00012098 | 0.0 | 0.10 +Kspace | 0.0044849 | 0.012865 | 0.019419 | 5.0 | 13.86 +Neigh | 0.0015513 | 0.0015789 | 0.0016063 | 0.1 | 1.70 +Comm | 0.038145 | 0.038416 | 0.038704 | 0.1 | 41.39 +Output | 9.084e-06 | 1.0765e-05 | 1.546e-05 | 0.0 | 0.01 +Modify | 0.023572 | 0.023646 | 0.023723 | 0.0 | 25.48 +Other | | 0.00156 | | | 1.68 + +Nlocal: 6 ave 9 max 1 min +Histogram: 1 0 0 0 0 0 1 0 1 1 +Nghost: 1375.25 ave 1495 max 1251 min +Histogram: 1 0 0 1 0 0 1 0 0 1 +Neighs: 1263.25 ave 2045 max 122 min +Histogram: 1 0 0 0 0 0 2 0 0 1 + +Total # of neighbors = 5053 +Ave neighs/atom = 210.54167 +Ave special neighs/atom = 2 +Neighbor list builds = 30 +Dangerous builds = 0 +reset_timestep 0 + +# gcmc + +variable tfac equal 5.0/3.0 # (3 trans + 2 rot)/(3 trans) +fix mygcmc h2o gcmc 100 100 0 0 54341 ${temp} ${mu} ${disp} mol h2omol tfac_insert ${tfac} group h2o shake wshake +fix mygcmc h2o gcmc 100 100 0 0 54341 338.0 ${mu} ${disp} mol h2omol tfac_insert ${tfac} group h2o shake wshake +fix mygcmc h2o gcmc 100 100 0 0 54341 338.0 -8.1 ${disp} mol h2omol tfac_insert ${tfac} group h2o shake wshake +fix mygcmc h2o gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol h2omol tfac_insert ${tfac} group h2o shake wshake +fix mygcmc h2o gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol h2omol tfac_insert 1.66666666666667 group h2o shake wshake + +# atom counts + +variable oxygen atom "type==1" +variable hydrogen atom "type==2" +group oxygen dynamic all var oxygen +dynamic group oxygen defined +group hydrogen dynamic all var hydrogen +dynamic group hydrogen defined +variable nO equal count(oxygen) +variable nH equal count(hydrogen) + +# output + +variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+0.1) +variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+0.1) +variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+0.1) +variable racc equal f_mygcmc[8]/(f_mygcmc[7]+0.1) +thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc v_nO v_nH +thermo 1000 + +# run + +run 20000 +Ewald initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:340) + G vector (1/distance) = 0.17044845 + estimated absolute RMS force accuracy = 0.033206374 + estimated relative force accuracy = 0.00010000001 + KSpace vectors: actual max1d max3d = 16 2 62 + kxmax kymax kzmax = 2 2 2 + generated 0 of 1 mixed pair_coeff terms from arithmetic mixing rule +WARNING: Fix gcmc using full_energy option (src/MC/fix_gcmc.cpp:486) +0 atoms in group FixGCMC:gcmc_exclusion_group:mygcmc +0 atoms in group FixGCMC:rotation_gas_atoms:mygcmc +WARNING: Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies (src/neighbor.cpp:635) +Per MPI rank memory allocation (min/avg/max) = 11.6 | 11.6 | 11.6 Mbytes +Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_racc v_nO v_nH + 0 240.84589 61.724018 -44.723106 10.768738 0.23910963 24 0 0 0 0 8 16 + 1000 345.18281 -1439.9493 -275.72969 56.590842 0.83688372 84 0.054205983 0.013941446 0 0 28 56 + 2000 345.18939 -1776.1886 -334.1935 66.88136 0.98632724 99 0.03258324 0.0068755525 0 0 33 66 + 3000 371.00685 1611.457 -344.8868 71.883561 0.98632724 99 0.021303508 0.0046725853 0 0 33 66 + 4000 333.39448 -779.09163 -363.7251 66.583637 1.0162159 102 0.016400775 0.0035209497 0 0 34 68 + 5000 313.43793 1752.7257 -366.08712 62.598028 1.0162159 102 0.012996731 0.0028442566 0 0 34 68 + 6000 372.34785 3089.6885 -378.09103 74.36318 1.0162159 102 0.011272836 0.0026808753 0 0 34 68 + 7000 393.56304 1095.6551 -359.16911 78.600157 1.0162159 102 0.0096096775 0.0023107363 0 0 34 68 + 8000 378.04525 -1933.9224 -346.54153 75.501032 1.0162159 102 0.0084617108 0.0020089902 0 0 34 68 + 9000 297.05101 4804.6743 -367.61786 59.325326 1.0162159 102 0.0074970783 0.0017916732 0 0 34 68 + 10000 379.5212 -951.43658 -368.99713 78.058362 1.0461046 105 0.0069429291 0.0016131959 0 0 35 70 + 11000 308.54229 1335.2452 -378.61796 63.459711 1.0461046 105 0.006303921 0.0014684018 0 0 35 70 + 12000 375.19931 2791.9525 -368.98209 79.406248 1.0759934 108 0.0059493315 0.0013447412 0 0 36 72 + 13000 392.21002 4857.5806 -386.58586 83.006354 1.0759934 108 0.005490232 0.0012416383 0 0 36 72 + 14000 327.23916 3472.146 -393.65093 69.256081 1.0759934 108 0.0051077595 0.0011507314 0 0 36 72 + 15000 330.63194 5995.4662 -389.36253 69.974121 1.0759934 108 0.004761212 0.0010753989 0 0 36 72 + 16000 329.25034 694.90103 -387.21725 69.681723 1.0759934 108 0.0044719941 0.0010062767 0 0 36 72 + 17000 368.22282 -3340.8134 -399.58632 77.929761 1.0759934 108 0.0042070328 0.00094751928 0 0 36 72 + 18000 270.78376 1831.8085 -388.15376 57.308002 1.0759934 108 0.0039804956 0.00089324594 0 0 36 72 + 19000 337.54827 1211.6625 -387.9744 71.437877 1.0759934 108 0.0037779014 0.00084467485 0 0 36 72 + 20000 382.5465 5070.3639 -399.03603 83.241787 1.1058821 111 0.0036877934 0.00080264069 0 0 37 74 +Loop time of 47.6346 on 4 procs for 20000 steps with 111 atoms + +Performance: 36.276 ns/day, 0.662 hours/ns, 419.863 timesteps/s +99.9% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.3783 | 5.9819 | 7.7932 | 52.3 | 12.56 +Bond | 0.014825 | 0.015376 | 0.016097 | 0.4 | 0.03 +Kspace | 0.27624 | 2.0815 | 3.68 | 88.4 | 4.37 +Neigh | 0.60717 | 0.60731 | 0.60741 | 0.0 | 1.27 +Comm | 1.6019 | 1.6072 | 1.6116 | 0.3 | 3.37 +Output | 0.00049839 | 0.00055603 | 0.00072798 | 0.0 | 0.00 +Modify | 37.253 | 37.253 | 37.253 | 0.0 | 78.21 +Other | | 0.08782 | | | 0.18 + +Nlocal: 27.75 ave 31 max 26 min +Histogram: 2 0 0 0 1 0 0 0 0 1 +Nghost: 6387 ave 6439 max 6327 min +Histogram: 1 0 0 1 0 0 0 0 1 1 +Neighs: 26407 ave 33738 max 18362 min +Histogram: 1 0 0 0 0 2 0 0 0 1 + +Total # of neighbors = 105628 +Ave neighs/atom = 951.6036 +Ave special neighs/atom = 2 +Neighbor list builds = 20923 +Dangerous builds = 0 + +Total wall time: 0:00:47 diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp index f2bf23dac7..97426a1860 100644 --- a/src/MC/fix_gcmc.cpp +++ b/src/MC/fix_gcmc.cpp @@ -62,7 +62,7 @@ using namespace MathConst; #define MAXENERGYTEST 1.0e50 enum{EXCHATOM,EXCHMOL}; // exchmode -enum{MOVEATOM,MOVEMOL}; // movemode +enum{NONE,MOVEATOM,MOVEMOL}; // movemode /* ---------------------------------------------------------------------- */ @@ -92,6 +92,7 @@ FixGCMC::FixGCMC(LAMMPS *lmp, int narg, char **arg) : nevery = utils::inumeric(FLERR,arg[3],false,lmp); nexchanges = utils::inumeric(FLERR,arg[4],false,lmp); nmcmoves = utils::inumeric(FLERR,arg[5],false,lmp); + if (nmcmoves > 0) movemode = MOVEATOM; ngcmc_type = utils::inumeric(FLERR,arg[6],false,lmp); seed = utils::inumeric(FLERR,arg[7],false,lmp); reservoir_temperature = utils::numeric(FLERR,arg[8],false,lmp); @@ -235,7 +236,7 @@ void FixGCMC::options(int narg, char **arg) // defaults exchmode = EXCHATOM; - movemode = MOVEATOM; + movemode = NONE; patomtrans = 0.0; pmoltrans = 0.0; pmolrotate = 0.0; @@ -447,27 +448,29 @@ void FixGCMC::init() // set probabilities for MC moves - if (pmctot == 0.0) - if (exchmode == EXCHATOM) { - movemode = MOVEATOM; - patomtrans = 1.0; - pmoltrans = 0.0; - pmolrotate = 0.0; - } else { - movemode = MOVEMOL; - patomtrans = 0.0; - pmoltrans = 0.5; - pmolrotate = 0.5; - } - else { - if (pmoltrans == 0.0 && pmolrotate == 0.0) - movemode = MOVEATOM; - else - movemode = MOVEMOL; - patomtrans /= pmctot; - pmoltrans /= pmctot; - pmolrotate /= pmctot; - } + if (nmcmoves > 0) { + if (pmctot == 0.0) + if (exchmode == EXCHATOM) { + movemode = MOVEATOM; + patomtrans = 1.0; + pmoltrans = 0.0; + pmolrotate = 0.0; + } else { + movemode = MOVEMOL; + patomtrans = 0.0; + pmoltrans = 0.5; + pmolrotate = 0.5; + } + else { + if (pmoltrans == 0.0 && pmolrotate == 0.0) + movemode = MOVEATOM; + else + movemode = MOVEMOL; + patomtrans /= pmctot; + pmoltrans /= pmctot; + pmolrotate /= pmctot; + } + } else movemode = NONE; // decide whether to switch to the full_energy option