From f206eab3380eaa1e7e6e061e7025dc145a3ab5e7 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Wed, 13 Oct 2021 15:02:33 -0600 Subject: [PATCH] mv examples/gcmc to mc, add 2 scripts for fix mol/swap --- examples/README | 2 +- examples/{gcmc => mc}/CO2.txt | 0 examples/{gcmc => mc}/H2O.txt | 0 examples/mc/data.bead | 11733 ++++++++++++++++ examples/{gcmc => mc}/data.spce | 0 examples/{gcmc => mc}/data.widom.lj | 0 examples/{gcmc => mc}/in.gcmc.co2 | 0 examples/{gcmc => mc}/in.gcmc.h2o | 0 examples/{gcmc => mc}/in.gcmc.lj | 0 examples/mc/in.mixed | 44 + examples/mc/in.pure | 44 + examples/{gcmc => mc}/in.widom.lj | 0 examples/{gcmc => mc}/in.widom.spce | 0 examples/mc/log.13Oct21.mixed.g++.4 | 164 + examples/mc/log.13Oct21.pure.g++.4 | 164 + .../{gcmc => mc}/log.27Nov18.gcmc.h2o.g++.1 | 0 .../{gcmc => mc}/log.27Nov18.gcmc.lj.g++.1 | 0 .../{gcmc => mc}/log.27Nov18.gcmc.lj.g++.4 | 0 .../{gcmc => mc}/log.30Jun20.widom.lj.g++.1 | 0 .../{gcmc => mc}/log.30Jun20.widom.lj.g++.4 | 0 .../{gcmc => mc}/log.30Jun20.widom.spce.g++.1 | 0 .../{gcmc => mc}/log.31Mar21.gcmc.co2.g++.1 | 0 22 files changed, 12150 insertions(+), 1 deletion(-) rename examples/{gcmc => mc}/CO2.txt (100%) rename examples/{gcmc => mc}/H2O.txt (100%) create mode 100755 examples/mc/data.bead rename examples/{gcmc => mc}/data.spce (100%) rename examples/{gcmc => mc}/data.widom.lj (100%) rename examples/{gcmc => mc}/in.gcmc.co2 (100%) rename examples/{gcmc => mc}/in.gcmc.h2o (100%) rename examples/{gcmc => mc}/in.gcmc.lj (100%) create mode 100755 examples/mc/in.mixed create mode 100755 examples/mc/in.pure rename examples/{gcmc => mc}/in.widom.lj (100%) rename examples/{gcmc => mc}/in.widom.spce (100%) create mode 100644 examples/mc/log.13Oct21.mixed.g++.4 create mode 100644 examples/mc/log.13Oct21.pure.g++.4 rename examples/{gcmc => mc}/log.27Nov18.gcmc.h2o.g++.1 (100%) rename examples/{gcmc => mc}/log.27Nov18.gcmc.lj.g++.1 (100%) rename examples/{gcmc => mc}/log.27Nov18.gcmc.lj.g++.4 (100%) rename examples/{gcmc => mc}/log.30Jun20.widom.lj.g++.1 (100%) rename examples/{gcmc => mc}/log.30Jun20.widom.lj.g++.4 (100%) rename examples/{gcmc => mc}/log.30Jun20.widom.spce.g++.1 (100%) rename examples/{gcmc => mc}/log.31Mar21.gcmc.co2.g++.1 (100%) diff --git a/examples/README b/examples/README index 76ddf77498..50d3d52e65 100644 --- a/examples/README +++ b/examples/README @@ -75,7 +75,6 @@ eim: NaCl using the EIM potential ellipse: ellipsoidal particles in spherical solvent, 2d system flow: Couette and Poiseuille flow in a 2d channel friction: frictional contact of spherical asperities between 2d surfaces -gcmc: Grand Canonical MC with fix gcmc, Widom insertion with fix widom gjf: use of fix langevin Gronbech-Jensen/Farago option granregion: use of fix wall/region/gran as boundary on granular particles hugoniostat: Hugoniostat shock dynamics @@ -83,6 +82,7 @@ hyper: global and local hyperdynamics of diffusion on Pt surface indent: spherical indenter into a 2d solid kim: use of potentials in Knowledge Base for Interatomic Models (KIM) latte: use of LATTE density-functional tight-binding quantum code +mc: MC package models: GCMC, Widom, fix mol/swap meam: MEAM test for SiC and shear (same as shear examples) melt: rapid melt of 3d LJ system message: client/server coupling of 2 codes diff --git a/examples/gcmc/CO2.txt b/examples/mc/CO2.txt similarity index 100% rename from examples/gcmc/CO2.txt rename to examples/mc/CO2.txt diff --git a/examples/gcmc/H2O.txt b/examples/mc/H2O.txt similarity index 100% rename from examples/gcmc/H2O.txt rename to examples/mc/H2O.txt diff --git a/examples/mc/data.bead b/examples/mc/data.bead new file mode 100755 index 0000000000..56b30fa3f6 --- /dev/null +++ b/examples/mc/data.bead @@ -0,0 +1,11733 @@ +LAMMPS Description + + 4000 atoms + 3900 bonds + 3800 angles + 0 dihedrals + 0 impropers + + 2 atom types + 1 bond types + 1 angle types + + -8.21157000000000 8.21157000000000 xlo xhi + -8.21157000000000 8.21157000000000 ylo yhi + 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b/examples/mc/data.spce similarity index 100% rename from examples/gcmc/data.spce rename to examples/mc/data.spce diff --git a/examples/gcmc/data.widom.lj b/examples/mc/data.widom.lj similarity index 100% rename from examples/gcmc/data.widom.lj rename to examples/mc/data.widom.lj diff --git a/examples/gcmc/in.gcmc.co2 b/examples/mc/in.gcmc.co2 similarity index 100% rename from examples/gcmc/in.gcmc.co2 rename to examples/mc/in.gcmc.co2 diff --git a/examples/gcmc/in.gcmc.h2o b/examples/mc/in.gcmc.h2o similarity index 100% rename from examples/gcmc/in.gcmc.h2o rename to examples/mc/in.gcmc.h2o diff --git a/examples/gcmc/in.gcmc.lj b/examples/mc/in.gcmc.lj similarity index 100% rename from examples/gcmc/in.gcmc.lj rename to examples/mc/in.gcmc.lj diff --git a/examples/mc/in.mixed b/examples/mc/in.mixed new file mode 100755 index 0000000000..ddf42d4ca4 --- /dev/null +++ b/examples/mc/in.mixed @@ -0,0 +1,44 @@ +# test script for fix mol/swap +# initial system is 50/50 chains of type 1 and type 2 +# b/c epsilon12 is set to 1.02 (weakly same as 1/1 or 1/2) the +# system will stay in equilibrium as a mix of both chain types +# fix mol/swap helps this happen quickly +# see the last 2 columns of thermo output for counts of 2 chain types + +units lj +atom_style angle +neighbor 0.36 bin +neigh_modify delay 0 + +pair_style lj/cut 1.1224620483 +bond_style fene +angle_style cosine +special_bonds lj 0.0 1.0 1.0 + +read_data data.bead + +pair_coeff * * 1.0 1.0 1.1224620483 +pair_coeff 1 2 1.02 1.0 1.1224620483 +bond_coeff 1 30.0 1.5 1.0 1.0 +angle_coeff 1 1.500 +pair_modify shift yes + +variable vt1 atom type==1 +variable vt2 atom type==2 +group g1 dynamic all var vt1 every 100 +group g2 dynamic all var vt2 every 100 +variable count1 equal count(g1) +variable count2 equal count(g2) + +timestep 0.010 + +fix 1 all langevin 1.0 1.0 100.0 702547 +fix 2 all nve +fix 3 all mol/swap 100 1 1 2 482794 1.0 + +compute p all pressure thermo_temp +thermo 1000 +thermo_style custom step temp etotal press f_3[1] f_3[2] v_count1 v_count2 + +run 50000 + diff --git a/examples/mc/in.pure b/examples/mc/in.pure new file mode 100755 index 0000000000..a3796c979f --- /dev/null +++ b/examples/mc/in.pure @@ -0,0 +1,44 @@ +# test script for fix mol/swap +# initial system is 50/50 chains of type 1 and type 2 +# b/c epsilon12 is set to 1.1 (stronger than 1/1 or 2/2) the +# system will go to equilibrium as mostly one type or the other +# fix mol/swap helps this happen quickly +# see the last 2 columns of thermo output for counts of 2 chain types + +units lj +atom_style angle +neighbor 0.36 bin +neigh_modify delay 0 + +pair_style lj/cut 1.1224620483 +bond_style fene +angle_style cosine +special_bonds lj 0.0 1.0 1.0 + +read_data data.bead + +pair_coeff * * 1.0 1.0 1.1224620483 +pair_coeff 1 2 1.1 1.0 1.1224620483 +bond_coeff 1 30.0 1.5 1.0 1.0 +angle_coeff 1 1.500 +pair_modify shift yes + +variable vt1 atom type==1 +variable vt2 atom type==2 +group g1 dynamic all var vt1 every 100 +group g2 dynamic all var vt2 every 100 +variable count1 equal count(g1) +variable count2 equal count(g2) + +timestep 0.010 + +fix 1 all langevin 1.0 1.0 100.0 702547 +fix 2 all nve +fix 3 all mol/swap 100 1 1 2 482794 1.0 + +compute p all pressure thermo_temp +thermo 1000 +thermo_style custom step temp etotal press f_3[1] f_3[2] v_count1 v_count2 + +run 50000 + diff --git a/examples/gcmc/in.widom.lj b/examples/mc/in.widom.lj similarity index 100% rename from examples/gcmc/in.widom.lj rename to examples/mc/in.widom.lj diff --git a/examples/gcmc/in.widom.spce b/examples/mc/in.widom.spce similarity index 100% rename from examples/gcmc/in.widom.spce rename to examples/mc/in.widom.spce diff --git a/examples/mc/log.13Oct21.mixed.g++.4 b/examples/mc/log.13Oct21.mixed.g++.4 new file mode 100644 index 0000000000..3602a17827 --- /dev/null +++ b/examples/mc/log.13Oct21.mixed.g++.4 @@ -0,0 +1,164 @@ +LAMMPS (29 Sep 2021) +# test script for fix mol/swap +# initial system is 50/50 chains of type 1 and type 2 +# b/c epsilon12 is set to 1.02 (weakly same as 1/1 or 1/2) the +# system will stay in equilibrium as a mix of both chain types +# fix mol/swap helps this happen quickly +# see the last 2 columns of thermo output for counts of 2 chain types + +units lj +atom_style angle +neighbor 0.36 bin +neigh_modify delay 0 + +pair_style lj/cut 1.1224620483 +bond_style fene +angle_style cosine +special_bonds lj 0.0 1.0 1.0 + +read_data data.bead +Reading data file ... + orthogonal box = (-8.2115700 -8.2115700 -8.2115700) to (8.2115700 8.2115700 8.2115700) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 4000 atoms + scanning bonds ... + 1 = max bonds/atom + scanning angles ... + 1 = max angles/atom + reading bonds ... + 3900 bonds + reading angles ... + 3800 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.028 seconds + +pair_coeff * * 1.0 1.0 1.1224620483 +pair_coeff 1 2 1.02 1.0 1.1224620483 +bond_coeff 1 30.0 1.5 1.0 1.0 +angle_coeff 1 1.500 +pair_modify shift yes + +variable vt1 atom type==1 +variable vt2 atom type==2 +group g1 dynamic all var vt1 every 100 +dynamic group g1 defined +group g2 dynamic all var vt2 every 100 +dynamic group g2 defined +variable count1 equal count(g1) +variable count2 equal count(g2) + +timestep 0.010 + +fix 1 all langevin 1.0 1.0 100.0 702547 +fix 2 all nve +fix 3 all mol/swap 100 1 1 2 482794 1.0 + +compute p all pressure thermo_temp +thermo 1000 +thermo_style custom step temp etotal press f_3[1] f_3[2] v_count1 v_count2 + +run 50000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.482462 + ghost atom cutoff = 1.482462 + binsize = 0.74123102, bins = 23 23 23 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +WARNING: Communication cutoff 1.4824620483 is shorter than a bond length based estimate of 1.815. This may lead to errors. (../comm.cpp:728) +Per MPI rank memory allocation (min/avg/max) = 5.313 | 5.314 | 5.314 Mbytes +Step Temp TotEng Press f_3[1] f_3[2] v_count1 v_count2 + 0 0 21.451627 5.079399 0 0 2000 2000 + 1000 0.49011138 21.59359 4.2337989 10 10 2000 2000 + 2000 0.55288866 21.724374 4.4596786 20 20 2080 1920 + 3000 0.59299724 21.844178 4.6112243 30 29 2280 1720 + 4000 0.64746348 21.964318 4.9463669 40 39 2280 1720 + 5000 0.67853936 22.053147 5.1950218 50 48 2320 1680 + 6000 0.70751144 22.147453 5.0636869 60 58 2240 1760 + 7000 0.73570064 22.233705 5.4872622 70 68 2160 1840 + 8000 0.7677554 22.312938 5.4283736 80 77 2360 1640 + 9000 0.78493237 22.383155 5.8547233 90 87 2440 1560 + 10000 0.80634514 22.449402 5.8785731 100 96 2400 1600 + 11000 0.82563194 22.475286 5.8193738 110 104 2400 1600 + 12000 0.81684024 22.527492 6.0323967 120 114 2320 1680 + 13000 0.84497155 22.567888 6.0488755 130 122 2240 1760 + 14000 0.85452242 22.606908 6.1983634 140 132 2080 1920 + 15000 0.88109242 22.654336 6.1408279 150 141 1960 2040 + 16000 0.88925915 22.707597 6.1560975 160 150 2000 2000 + 17000 0.91598439 22.762791 6.1071728 170 160 2000 2000 + 18000 0.92453211 22.778304 6.3330693 180 170 2240 1760 + 19000 0.92839551 22.797316 6.2917909 190 180 2000 2000 + 20000 0.93054033 22.819289 6.091701 200 189 2200 1800 + 21000 0.93955351 22.844135 6.5833013 210 198 2000 2000 + 22000 0.94454858 22.856272 6.5661753 220 207 2200 1800 + 23000 0.95446407 22.878735 6.5957294 230 216 2160 1840 + 24000 0.94748257 22.894539 6.6187447 240 226 1920 2080 + 25000 0.95732202 22.912292 6.4795471 250 236 1680 2320 + 26000 0.96970172 22.908988 6.537366 260 245 1720 2280 + 27000 0.96032166 22.924899 6.6238248 270 255 1960 2040 + 28000 0.96197769 22.9358 6.8926097 280 264 1920 2080 + 29000 0.98745595 22.964694 6.5839025 290 271 2040 1960 + 30000 0.99264869 22.947884 6.3893499 300 280 1920 2080 + 31000 0.96953069 22.957927 6.6616047 310 289 1800 2200 + 32000 0.99955117 22.963979 6.5958456 320 298 1680 2320 + 33000 0.97090103 22.969029 6.9087296 330 307 1800 2200 + 34000 0.99818457 22.988477 6.6471994 340 316 1920 2080 + 35000 0.9965288 22.992883 6.9691785 350 325 2040 1960 + 36000 0.99533174 22.983774 6.6585089 360 334 2000 2000 + 37000 0.98819278 22.995387 6.618802 370 344 2080 1920 + 38000 0.99598576 22.991892 6.7536669 380 354 2080 1920 + 39000 0.99312702 22.989239 6.4028165 390 364 2080 1920 + 40000 1.0035821 23.001944 6.9307671 400 374 1920 2080 + 41000 0.99914733 23.00134 6.6251677 410 383 1880 2120 + 42000 0.98054536 22.981781 6.5918554 420 393 1880 2120 + 43000 0.99413829 23.008 6.7390795 430 403 1720 2280 + 44000 0.98867961 23.00521 6.8505543 440 412 1600 2400 + 45000 0.99626811 23.019995 6.827741 450 421 1640 2360 + 46000 1.0186043 23.020759 6.6195562 460 430 1680 2320 + 47000 1.0121335 23.019271 6.6022102 470 439 1800 2200 + 48000 0.99883756 23.013973 6.5255522 480 448 1920 2080 + 49000 0.99425223 23.022708 6.609746 490 458 2240 1760 + 50000 0.99505489 23.012641 6.4592863 500 468 2240 1760 +Loop time of 19.4175 on 4 procs for 50000 steps with 4000 atoms + +Performance: 2224796.830 tau/day, 2574.996 timesteps/s +95.0% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.5467 | 2.6684 | 2.7896 | 6.3 | 13.74 +Bond | 2.3037 | 2.4117 | 2.5085 | 5.3 | 12.42 +Neigh | 7.3597 | 7.3633 | 7.3673 | 0.1 | 37.92 +Comm | 3.0482 | 3.2694 | 3.4997 | 10.2 | 16.84 +Output | 0.0014609 | 0.0017069 | 0.0021793 | 0.7 | 0.01 +Modify | 2.9624 | 3.0581 | 3.1424 | 4.7 | 15.75 +Other | | 0.6447 | | | 3.32 + +Nlocal: 1000.00 ave 1013 max 986 min +Histogram: 1 0 0 1 0 0 0 1 0 1 +Nghost: 1186.25 ave 1198 max 1178 min +Histogram: 2 0 0 0 0 0 1 0 0 1 +Neighs: 4927.00 ave 5028 max 4790 min +Histogram: 1 0 0 0 0 1 0 1 0 1 + +Total # of neighbors = 19708 +Ave neighs/atom = 4.9270000 +Ave special neighs/atom = 5.7000000 +Neighbor list builds = 10721 +Dangerous builds = 0 + +Total wall time: 0:00:19 diff --git a/examples/mc/log.13Oct21.pure.g++.4 b/examples/mc/log.13Oct21.pure.g++.4 new file mode 100644 index 0000000000..46f29bf6e4 --- /dev/null +++ b/examples/mc/log.13Oct21.pure.g++.4 @@ -0,0 +1,164 @@ +LAMMPS (29 Sep 2021) +# test script for fix mol/swap +# initial system is 50/50 chains of type 1 and type 2 +# b/c epsilon12 is set to 1.1 (stronger than 1/1 or 2/2) the +# system will go to equilibrium as mostly one type or the other +# fix mol/swap helps this happen quickly +# see the last 2 columns of thermo output for counts of 2 chain types + +units lj +atom_style angle +neighbor 0.36 bin +neigh_modify delay 0 + +pair_style lj/cut 1.1224620483 +bond_style fene +angle_style cosine +special_bonds lj 0.0 1.0 1.0 + +read_data data.bead +Reading data file ... + orthogonal box = (-8.2115700 -8.2115700 -8.2115700) to (8.2115700 8.2115700 8.2115700) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 4000 atoms + scanning bonds ... + 1 = max bonds/atom + scanning angles ... + 1 = max angles/atom + reading bonds ... + 3900 bonds + reading angles ... + 3800 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.034 seconds + +pair_coeff * * 1.0 1.0 1.1224620483 +pair_coeff 1 2 1.1 1.0 1.1224620483 +bond_coeff 1 30.0 1.5 1.0 1.0 +angle_coeff 1 1.500 +pair_modify shift yes + +variable vt1 atom type==1 +variable vt2 atom type==2 +group g1 dynamic all var vt1 every 100 +dynamic group g1 defined +group g2 dynamic all var vt2 every 100 +dynamic group g2 defined +variable count1 equal count(g1) +variable count2 equal count(g2) + +timestep 0.010 + +fix 1 all langevin 1.0 1.0 100.0 702547 +fix 2 all nve +fix 3 all mol/swap 100 1 1 2 482794 1.0 + +compute p all pressure thermo_temp +thermo 1000 +thermo_style custom step temp etotal press f_3[1] f_3[2] v_count1 v_count2 + +run 50000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.482462 + ghost atom cutoff = 1.482462 + binsize = 0.74123102, bins = 23 23 23 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +WARNING: Communication cutoff 1.4824620483 is shorter than a bond length based estimate of 1.815. This may lead to errors. (../comm.cpp:728) +Per MPI rank memory allocation (min/avg/max) = 5.313 | 5.314 | 5.314 Mbytes +Step Temp TotEng Press f_3[1] f_3[2] v_count1 v_count2 + 0 0 21.4699 5.230121 0 0 2000 2000 + 1000 0.50228459 21.61044 4.3659303 10 9 1960 2040 + 2000 0.55721903 21.75955 4.5695439 20 17 1960 2040 + 3000 0.61139287 21.892943 4.6514755 30 26 2240 1760 + 4000 0.65767189 22.002303 5.1854503 40 33 2280 1720 + 5000 0.69383416 22.110271 5.3803498 50 41 2280 1720 + 6000 0.72692038 22.205887 5.1756569 60 49 2280 1720 + 7000 0.77151336 22.306777 5.5743555 70 56 2240 1760 + 8000 0.78606858 22.37036 5.7745208 80 64 2560 1440 + 9000 0.79363653 22.420931 5.7369418 90 71 2680 1320 + 10000 0.82352629 22.488759 6.0238896 100 76 2720 1280 + 11000 0.83867685 22.534887 6.1263771 110 82 2800 1200 + 12000 0.85335127 22.590281 6.1499954 120 86 2800 1200 + 13000 0.86430985 22.632068 6.1654016 130 89 2760 1240 + 14000 0.88057592 22.680253 6.2162735 140 94 2800 1200 + 15000 0.89326694 22.719731 6.4789839 150 97 2760 1240 + 16000 0.90667644 22.737367 6.214481 160 101 2760 1240 + 17000 0.91190336 22.758572 6.2293336 170 105 2600 1400 + 18000 0.93182455 22.782019 6.2865382 180 111 2680 1320 + 19000 0.93002139 22.797048 6.5579988 190 117 2600 1400 + 20000 0.92396243 22.796108 6.6207461 200 122 2800 1200 + 21000 0.92949808 22.802813 6.3753268 210 125 2920 1080 + 22000 0.93415719 22.807112 6.4696121 220 130 3040 960 + 23000 0.9214833 22.82116 6.4146288 230 131 3080 920 + 24000 0.95693685 22.839738 6.4035728 240 135 2920 1080 + 25000 0.95421851 22.865199 6.4510751 250 138 2880 1120 + 26000 0.95476555 22.878082 6.4652888 260 145 3000 1000 + 27000 0.95773535 22.880671 6.757952 270 149 3000 1000 + 28000 0.95405332 22.896053 6.7425175 280 155 3080 920 + 29000 0.95955713 22.904144 6.6672832 290 161 3240 760 + 30000 0.95521498 22.886699 6.6197941 300 164 3360 640 + 31000 0.96431176 22.91094 6.6373887 310 168 3440 560 + 32000 0.96592495 22.903679 6.4245884 320 172 3520 480 + 33000 0.96457971 22.922681 6.6987987 330 175 3480 520 + 34000 0.96541889 22.92116 6.5992755 340 178 3600 400 + 35000 0.96892691 22.923361 6.7973298 350 178 3600 400 + 36000 0.97267726 22.923431 6.6577403 360 179 3640 360 + 37000 0.97514714 22.939979 6.4028068 370 183 3640 360 + 38000 0.98638599 22.952022 6.6518868 380 183 3640 360 + 39000 0.97864891 22.962534 6.3906837 390 184 3680 320 + 40000 0.9933016 22.975785 6.6819613 400 185 3720 280 + 41000 0.9861477 22.977271 6.6747347 410 187 3800 200 + 42000 0.98157369 22.963129 6.830028 420 187 3800 200 + 43000 0.98202452 22.966947 6.5257905 430 187 3800 200 + 44000 0.99540503 22.971262 6.5546513 440 187 3800 200 + 45000 0.98433653 22.978028 6.4316725 450 189 3800 200 + 46000 0.97912775 22.981328 6.9139851 460 189 3800 200 + 47000 0.9791927 22.981131 6.6417971 470 190 3840 160 + 48000 0.99601024 22.998536 6.6756953 480 191 3880 120 + 49000 0.99589958 22.998489 6.9262843 490 191 3880 120 + 50000 0.99294715 23.00399 6.6976013 500 192 3920 80 +Loop time of 19.5161 on 4 procs for 50000 steps with 4000 atoms + +Performance: 2213556.537 tau/day, 2561.987 timesteps/s +95.0% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.6256 | 2.7183 | 2.8265 | 5.2 | 13.93 +Bond | 2.3363 | 2.4406 | 2.5197 | 4.8 | 12.51 +Neigh | 7.382 | 7.3884 | 7.3936 | 0.2 | 37.86 +Comm | 3.014 | 3.2136 | 3.3994 | 9.4 | 16.47 +Output | 0.0014574 | 0.0017086 | 0.0020613 | 0.5 | 0.01 +Modify | 3.0282 | 3.1295 | 3.2034 | 4.1 | 16.04 +Other | | 0.624 | | | 3.20 + +Nlocal: 1000.00 ave 1011 max 993 min +Histogram: 2 0 0 0 0 1 0 0 0 1 +Nghost: 1187.25 ave 1202 max 1179 min +Histogram: 2 0 0 1 0 0 0 0 0 1 +Neighs: 4939.25 ave 5067 max 4850 min +Histogram: 1 0 0 2 0 0 0 0 0 1 + +Total # of neighbors = 19757 +Ave neighs/atom = 4.9392500 +Ave special neighs/atom = 5.7000000 +Neighbor list builds = 10714 +Dangerous builds = 0 + +Total wall time: 0:00:19 diff --git a/examples/gcmc/log.27Nov18.gcmc.h2o.g++.1 b/examples/mc/log.27Nov18.gcmc.h2o.g++.1 similarity index 100% rename from examples/gcmc/log.27Nov18.gcmc.h2o.g++.1 rename to examples/mc/log.27Nov18.gcmc.h2o.g++.1 diff --git a/examples/gcmc/log.27Nov18.gcmc.lj.g++.1 b/examples/mc/log.27Nov18.gcmc.lj.g++.1 similarity index 100% rename from examples/gcmc/log.27Nov18.gcmc.lj.g++.1 rename to examples/mc/log.27Nov18.gcmc.lj.g++.1 diff --git a/examples/gcmc/log.27Nov18.gcmc.lj.g++.4 b/examples/mc/log.27Nov18.gcmc.lj.g++.4 similarity index 100% rename from examples/gcmc/log.27Nov18.gcmc.lj.g++.4 rename to examples/mc/log.27Nov18.gcmc.lj.g++.4 diff --git a/examples/gcmc/log.30Jun20.widom.lj.g++.1 b/examples/mc/log.30Jun20.widom.lj.g++.1 similarity index 100% rename from examples/gcmc/log.30Jun20.widom.lj.g++.1 rename to examples/mc/log.30Jun20.widom.lj.g++.1 diff --git a/examples/gcmc/log.30Jun20.widom.lj.g++.4 b/examples/mc/log.30Jun20.widom.lj.g++.4 similarity index 100% rename from examples/gcmc/log.30Jun20.widom.lj.g++.4 rename to examples/mc/log.30Jun20.widom.lj.g++.4 diff --git a/examples/gcmc/log.30Jun20.widom.spce.g++.1 b/examples/mc/log.30Jun20.widom.spce.g++.1 similarity index 100% rename from examples/gcmc/log.30Jun20.widom.spce.g++.1 rename to examples/mc/log.30Jun20.widom.spce.g++.1 diff --git a/examples/gcmc/log.31Mar21.gcmc.co2.g++.1 b/examples/mc/log.31Mar21.gcmc.co2.g++.1 similarity index 100% rename from examples/gcmc/log.31Mar21.gcmc.co2.g++.1 rename to examples/mc/log.31Mar21.gcmc.co2.g++.1