From bf8dc7e0698da7da143259ac6d8a6bab19befab4 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Fri, 6 Mar 2015 15:38:29 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13200 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- examples/README | 3 +- examples/coreshell/data.coreshell | 1114 +++++++++++++++++ examples/coreshell/in.coreshell | 72 ++ .../coreshell/log.coreshell.6Mar15.linux.1 | 188 +++ .../coreshell/log.coreshell.6Mar15.linux.4 | 188 +++ 5 files changed, 1564 insertions(+), 1 deletion(-) create mode 100644 examples/coreshell/data.coreshell create mode 100644 examples/coreshell/in.coreshell create mode 100644 examples/coreshell/log.coreshell.6Mar15.linux.1 create mode 100644 examples/coreshell/log.coreshell.6Mar15.linux.4 diff --git a/examples/README b/examples/README index 4aaace850e..2b72843816 100644 --- a/examples/README +++ b/examples/README @@ -58,10 +58,11 @@ section of the LAMMPS WWW Site. These are the sample problems and their output in the various sub-directories: -accelerate: use of all the various accelerator packages +accelerate: use of all the various accelerator packages balance: dynamic load balancing, 2d system body: body particles, 2d system colloid: big colloid particles in a small particle solvent, 2d system +coreshell: adiabatic core/shell model comb: models using the COMB potential crack: crack propagation in a 2d solid deposit: deposition of atoms and molecules onto a 3d substrate diff --git a/examples/coreshell/data.coreshell b/examples/coreshell/data.coreshell new file mode 100644 index 0000000000..0af1568631 --- /dev/null +++ b/examples/coreshell/data.coreshell @@ -0,0 +1,1114 @@ +NaCl_8_molten_333.data (written by ASE) + shell Na x=0.5 (1u3) Volume Expanded + +432 atoms +216 bonds +0 angles +0 dihedrals + +4 atom types +2 bond types +0 angle types +0 dihedral types + +0.0 24.09597 xlo xhi +0.0 24.09597 ylo yhi +0.0 24.09597 zlo zhi + + +Masses + +1 20.690784 +2 31.90500 +3 2.298976 +4 3.54500 + +Atoms + +1 1 2 1.5005 0.0000000000 0.0000000000 0.0000000000 +2 1 4 -2.5005 0.0000000000 0.0000000000 0.0000000000 +3 2 2 1.5005 0.0000000000 4.0159950000 4.0159950000 +4 2 4 -2.5005 0.0000000000 4.0159950000 4.0159950000 +5 3 2 1.5005 4.0159950000 0.0000000000 4.0159950000 +6 3 4 -2.5005 4.0159950000 0.0000000000 4.0159950000 +7 4 2 1.5005 4.0159950000 4.0159950000 0.0000000000 +8 4 4 -2.5005 4.0159950000 4.0159950000 0.0000000000 +9 5 1 1.5056 4.0159950000 4.0159950000 4.0159950000 +10 5 3 -0.5056 4.0159950000 4.0159950000 4.0159950000 +11 6 1 1.5056 4.0159950000 0.0000000000 0.0000000000 +12 6 3 -0.5056 4.0159950000 0.0000000000 0.0000000000 +13 7 1 1.5056 0.0000000000 4.0159950000 0.0000000000 +14 7 3 -0.5056 0.0000000000 4.0159950000 0.0000000000 +15 8 1 1.5056 0.0000000000 0.0000000000 4.0159950000 +16 8 3 -0.5056 0.0000000000 0.0000000000 4.0159950000 +17 9 2 1.5005 0.0000000000 0.0000000000 8.0319900000 +18 9 4 -2.5005 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b/examples/coreshell/in.coreshell new file mode 100644 index 0000000000..b03946306b --- /dev/null +++ b/examples/coreshell/in.coreshell @@ -0,0 +1,72 @@ +# Testsystem for core-shell model compared to Mitchel and Finchham +# Hendrik Heenen, June 2014 + +# ------------------------ INITIALIZATION ---------------------------- + +units metal +dimension 3 +boundary p p p +atom_style full + +# ----------------------- ATOM DEFINITION ---------------------------- + +fix csinfo all property/atom i_CSID +read_data data.coreshell fix csinfo NULL CS-Info + +group cores type 1 2 +group shells type 3 4 + +neighbor 2.0 bin +comm_modify vel yes + +# ------------------------ FORCE FIELDS ------------------------------ + +kspace_style ewald 1.0e-6 +pair_style born/coul/long/cs 20.0 20.0 # A, rho, sigma=0, C, D +pair_coeff * * 0.0 1.000 0.00 0.00 0.00 +pair_coeff 3 3 487.0 0.23768 0.00 1.05 0.50 #Na-Na +pair_coeff 3 4 145134.0 0.23768 0.00 6.99 8.70 #Na-Cl +pair_coeff 4 4 405774.0 0.23768 0.00 72.40 145.40 #Cl-Cl + +bond_style harmonic +bond_coeff 1 63.014 0.0 +bond_coeff 2 25.724 0.0 + +# ------------------------ Equilibration Run ------------------------------- + +reset_timestep 0 + +thermo 50 +thermo_style custom step etotal pe ke temp press & + epair evdwl ecoul elong ebond fnorm fmax vol + +compute CSequ all temp/cs cores shells + +# output via chunk method + +#compute prop all property/atom i_CSID +#compute cs_chunk all chunk/atom c_prop +#compute cstherm all temp/chunk cs_chunk temp internal com yes cdof 3.0 +#fix ave_chunk all ave/time 100 1 100 c_cstherm file chunk.dump mode vector + +thermo_modify temp CSequ + +# velocity bias option + +velocity all create 1427 134 dist gaussian mom yes rot no bias yes temp CSequ +velocity all scale 1427 temp CSequ + +fix thermoberendsen all temp/berendsen 1427 1427 0.4 +fix nve all nve +fix_modify thermoberendsen temp CSequ + +# 2 fmsec timestep + +timestep 0.002 +run 500 + +unfix thermoberendsen + +# ------------------------ Dynamic Run ------------------------------- + +run 1000 diff --git a/examples/coreshell/log.coreshell.6Mar15.linux.1 b/examples/coreshell/log.coreshell.6Mar15.linux.1 new file mode 100644 index 0000000000..e75b74749e --- /dev/null +++ b/examples/coreshell/log.coreshell.6Mar15.linux.1 @@ -0,0 +1,188 @@ +LAMMPS (5 Mar 2015) +# Testsystem for core-shell model compared to Mitchel and Finchham +# Hendrik Heenen, June 2014 + +# ------------------------ INITIALIZATION ---------------------------- + +units metal +dimension 3 +boundary p p p +atom_style full + +# ----------------------- ATOM DEFINITION ---------------------------- + +fix csinfo all property/atom i_CSID +read_data data.coreshell fix csinfo NULL CS-Info + orthogonal box = (0 0 0) to (24.096 24.096 24.096) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 432 atoms + scanning bonds ... + 1 = max bonds/atom + reading bonds ... + 216 bonds + 1 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + +group cores type 1 2 +216 atoms in group cores +group shells type 3 4 +216 atoms in group shells + +neighbor 2.0 bin +comm_modify vel yes + +# ------------------------ FORCE FIELDS ------------------------------ + +kspace_style ewald 1.0e-6 +pair_style born/coul/long/cs 20.0 20.0 # A, rho, sigma=0, C, D +pair_coeff * * 0.0 1.000 0.00 0.00 0.00 +pair_coeff 3 3 487.0 0.23768 0.00 1.05 0.50 #Na-Na +pair_coeff 3 4 145134.0 0.23768 0.00 6.99 8.70 #Na-Cl +pair_coeff 4 4 405774.0 0.23768 0.00 72.40 145.40 #Cl-Cl + +bond_style harmonic +bond_coeff 1 63.014 0.0 +bond_coeff 2 25.724 0.0 + +# ------------------------ Equilibration Run ------------------------------- + +reset_timestep 0 + +thermo 50 +thermo_style custom step etotal pe ke temp press epair evdwl ecoul elong ebond fnorm fmax vol + +compute CSequ all temp/cs cores shells + +# output via chunk method + +#compute prop all property/atom i_CSID +#compute cs_chunk all chunk/atom c_prop +#compute cstherm all temp/chunk cs_chunk temp internal com yes cdof 3.0 +#fix ave_chunk all ave/time 100 1 100 c_cstherm file chunk.dump mode vector + +thermo_modify temp CSequ + +# velocity bias option + +velocity all create 1427 134 dist gaussian mom yes rot no bias yes temp CSequ +Ewald initialization ... + G vector (1/distance) = 0.175257 + estimated absolute RMS force accuracy = 1.49563e-05 + estimated relative force accuracy = 1.03866e-06 + KSpace vectors: actual max1d max3d = 257 5 665 + kxmax kymax kzmax = 5 5 5 +Neighbor list info ... + 1 neighbor list requests + update every 1 steps, delay 10 steps, check yes + master list distance cutoff = 22 +velocity all scale 1427 temp CSequ + +fix thermoberendsen all temp/berendsen 1427 1427 0.4 +fix nve all nve +fix_modify thermoberendsen temp CSequ + +# 2 fmsec timestep + +timestep 0.002 +run 500 +Ewald initialization ... + G vector (1/distance) = 0.175257 + estimated absolute RMS force accuracy = 1.49563e-05 + estimated relative force accuracy = 1.03866e-06 + KSpace vectors: actual max1d max3d = 257 5 665 + kxmax kymax kzmax = 5 5 5 +Memory usage per processor = 6.86279 Mbytes +Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume + 0 -628.35255 -668.0717 39.719144 1427 -20608.918 -668.0717 1.6320365 1025.8481 -1695.5518 0 3.4602128e-14 4.1910919e-15 13990.5 + 50 -632.83924 -664.88103 32.041787 1151.1736 -4098.5062 -668.28414 37.966205 988.74855 -1694.9989 3.4031081 25.060198 9.2894103 13990.5 + 100 -630.51517 -660.52949 30.014321 1078.3323 -3202.2416 -664.01378 39.505874 991.23277 -1694.7524 3.4842892 26.36833 10.674509 13990.5 + 150 -628.58401 -661.59121 33.007195 1185.8581 106.75378 -665.3449 46.400029 982.93422 -1694.6791 3.7536882 27.270427 10.826035 13990.5 + 200 -627.39592 -662.45902 35.063102 1259.7212 -1672.1319 -665.61583 41.658839 987.14579 -1694.4205 3.1568106 23.525213 6.58382 13990.5 + 250 -625.74143 -660.30023 34.558805 1241.6032 -1596.9927 -664.13159 42.148927 988.19127 -1694.4718 3.8313604 27.156726 8.5397995 13990.5 + 300 -625.07332 -659.68738 34.614061 1243.5884 -1525.4995 -663.38119 42.077062 989.22231 -1694.6806 3.6938081 26.233327 9.2896507 13990.5 + 350 -623.86869 -663.20518 39.336492 1413.2524 -1932.3573 -667.15923 40.519069 986.96395 -1694.6422 3.9540529 30.551213 14.69189 13990.5 + 400 -623.55169 -660.39199 36.840301 1323.5711 -1747.3638 -664.07907 41.004982 989.66515 -1694.7492 3.6870716 27.463501 11.288658 13990.5 + 450 -623.03498 -658.41209 35.377106 1271.0025 1243.4895 -662.14754 48.097573 984.42115 -1694.6663 3.735455 24.531264 6.5614635 13990.5 + 500 -622.34231 -660.50992 38.167608 1371.2576 -1301.9479 -664.26607 41.813817 988.57955 -1694.6594 3.7561473 23.595051 5.844275 13990.5 +Loop time of 8.51483 on 1 procs for 500 steps with 432 atoms + +Pair time (%) = 7.73226 (90.8093) +Bond time (%) = 0.00232315 (0.0272836) +Kspce time (%) = 0.518208 (6.08594) +Neigh time (%) = 0.17925 (2.10514) +Comm time (%) = 0.0653358 (0.767317) +Outpt time (%) = 0.000309229 (0.00363165) +Other time (%) = 0.0171449 (0.201354) + +Nlocal: 432 ave 432 max 432 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 9307 ave 9307 max 9307 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 297357 ave 297357 max 297357 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 297357 +Ave neighs/atom = 688.326 +Ave special neighs/atom = 1 +Neighbor list builds = 21 +Dangerous builds = 0 + +unfix thermoberendsen + +# ------------------------ Dynamic Run ------------------------------- + +run 1000 +Ewald initialization ... + G vector (1/distance) = 0.175257 + estimated absolute RMS force accuracy = 1.49563e-05 + estimated relative force accuracy = 1.03866e-06 + KSpace vectors: actual max1d max3d = 257 5 665 + kxmax kymax kzmax = 5 5 5 +Memory usage per processor = 6.86279 Mbytes +Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume + 500 -622.34231 -660.50992 38.167608 1371.2576 -1301.9479 -664.26607 41.813817 988.57955 -1694.6594 3.7561473 23.595051 5.844275 13990.5 + 550 -622.53283 -661.59223 39.059403 1403.2973 -385.2836 -664.93615 43.738024 985.8195 -1694.4937 3.3439143 21.675844 3.5834691 13990.5 + 600 -622.20391 -659.47921 37.275306 1339.1996 473.13042 -663.45898 46.093667 985.15793 -1694.7106 3.9797724 25.783443 9.4059533 13990.5 + 650 -622.3473 -660.85461 38.507306 1383.462 -1021.6262 -664.41457 42.581674 987.48335 -1694.4796 3.5599548 24.069859 6.9189396 13990.5 + 700 -621.9195 -660.92044 39.000937 1401.1968 71.427836 -664.81486 44.86887 985.26444 -1694.9482 3.894424 28.397753 9.3904596 13990.5 + 750 -622.28852 -658.93918 36.650662 1316.7579 -1249.2306 -662.31101 41.915549 990.48822 -1694.7148 3.3718339 24.259772 4.9454879 13990.5 + 800 -622.31982 -657.72021 35.400389 1271.839 254.0237 -661.60518 45.506498 987.48185 -1694.5935 3.8849638 24.386892 7.4962982 13990.5 + 850 -622.31623 -661.4936 39.177375 1407.5357 37.74414 -665.02673 44.380924 985.14989 -1694.5575 3.5331239 23.316952 5.5622744 13990.5 + 900 -621.83183 -660.10965 38.277816 1375.2171 1738.9676 -664.10328 48.428909 981.86752 -1694.3997 3.9936342 28.519154 11.384782 13990.5 + 950 -622.03652 -659.97862 37.942096 1363.1555 -49.888312 -663.91816 44.582637 986.15057 -1694.6514 3.9395363 27.011672 8.4915326 13990.5 + 1000 -621.71637 -660.69133 38.97496 1400.2635 -46.518055 -665.12412 44.669238 984.85534 -1694.6487 4.432789 29.799247 9.5235093 13990.5 + 1050 -621.90579 -658.42698 36.521187 1312.1062 27.913475 -662.80273 44.953547 986.65365 -1694.4099 4.3757505 28.035827 8.4898226 13990.5 + 1100 -621.92929 -661.57742 39.648126 1424.4485 820.11499 -665.35048 46.491843 982.84734 -1694.6897 3.7730563 27.803982 8.4955015 13990.5 + 1150 -622.36518 -659.3383 36.973112 1328.3426 -799.63876 -662.87451 43.109263 988.96432 -1694.9481 3.5362185 23.473216 4.2340288 13990.5 + 1200 -621.80278 -659.38996 37.587182 1350.4045 173.56518 -663.76385 45.4017 985.49478 -1694.6603 4.3738897 29.25765 11.540749 13990.5 + 1250 -621.89233 -658.13657 36.244239 1302.1562 -194.31216 -662.25387 44.600608 987.50208 -1694.3566 4.1173041 27.781148 11.737589 13990.5 + 1300 -622.01575 -659.4502 37.43445 1344.9172 419.91066 -663.67863 46.041458 984.96293 -1694.683 4.2284307 27.725967 9.666138 13990.5 + 1350 -621.64918 -658.52586 36.876681 1324.8781 -1542.8395 -662.92795 41.627963 989.87571 -1694.4316 4.4020823 30.153096 11.999079 13990.5 + 1400 -621.65713 -657.77765 36.120515 1297.7112 -2133.9795 -662.63382 40.620287 991.32101 -1694.5751 4.8561686 30.546416 11.476013 13990.5 + 1450 -621.92858 -659.45137 37.522795 1348.0912 217.78723 -663.34796 45.334127 985.96702 -1694.6491 3.8965883 27.625033 7.3805255 13990.5 + 1500 -621.9432 -657.57884 35.635634 1280.2907 632.02267 -661.89128 46.527064 986.00347 -1694.4218 4.3124408 28.010625 8.740067 13990.5 +Loop time of 17.041 on 1 procs for 1000 steps with 432 atoms + +Pair time (%) = 15.4577 (90.7085) +Bond time (%) = 0.00465488 (0.0273157) +Kspce time (%) = 1.03763 (6.08902) +Neigh time (%) = 0.390329 (2.29052) +Comm time (%) = 0.131336 (0.770706) +Outpt time (%) = 0.000611782 (0.00359005) +Other time (%) = 0.0188062 (0.110358) + +Nlocal: 432 ave 432 max 432 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 9406 ave 9406 max 9406 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 297120 ave 297120 max 297120 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 297120 +Ave neighs/atom = 687.778 +Ave special neighs/atom = 1 +Neighbor list builds = 46 +Dangerous builds = 0 diff --git a/examples/coreshell/log.coreshell.6Mar15.linux.4 b/examples/coreshell/log.coreshell.6Mar15.linux.4 new file mode 100644 index 0000000000..b334884885 --- /dev/null +++ b/examples/coreshell/log.coreshell.6Mar15.linux.4 @@ -0,0 +1,188 @@ +LAMMPS (5 Mar 2015) +# Testsystem for core-shell model compared to Mitchel and Finchham +# Hendrik Heenen, June 2014 + +# ------------------------ INITIALIZATION ---------------------------- + +units metal +dimension 3 +boundary p p p +atom_style full + +# ----------------------- ATOM DEFINITION ---------------------------- + +fix csinfo all property/atom i_CSID +read_data data.coreshell fix csinfo NULL CS-Info + orthogonal box = (0 0 0) to (24.096 24.096 24.096) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 432 atoms + scanning bonds ... + 1 = max bonds/atom + reading bonds ... + 216 bonds + 1 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + +group cores type 1 2 +216 atoms in group cores +group shells type 3 4 +216 atoms in group shells + +neighbor 2.0 bin +comm_modify vel yes + +# ------------------------ FORCE FIELDS ------------------------------ + +kspace_style ewald 1.0e-6 +pair_style born/coul/long/cs 20.0 20.0 # A, rho, sigma=0, C, D +pair_coeff * * 0.0 1.000 0.00 0.00 0.00 +pair_coeff 3 3 487.0 0.23768 0.00 1.05 0.50 #Na-Na +pair_coeff 3 4 145134.0 0.23768 0.00 6.99 8.70 #Na-Cl +pair_coeff 4 4 405774.0 0.23768 0.00 72.40 145.40 #Cl-Cl + +bond_style harmonic +bond_coeff 1 63.014 0.0 +bond_coeff 2 25.724 0.0 + +# ------------------------ Equilibration Run ------------------------------- + +reset_timestep 0 + +thermo 50 +thermo_style custom step etotal pe ke temp press epair evdwl ecoul elong ebond fnorm fmax vol + +compute CSequ all temp/cs cores shells + +# output via chunk method + +#compute prop all property/atom i_CSID +#compute cs_chunk all chunk/atom c_prop +#compute cstherm all temp/chunk cs_chunk temp internal com yes cdof 3.0 +#fix ave_chunk all ave/time 100 1 100 c_cstherm file chunk.dump mode vector + +thermo_modify temp CSequ + +# velocity bias option + +velocity all create 1427 134 dist gaussian mom yes rot no bias yes temp CSequ +Ewald initialization ... + G vector (1/distance) = 0.175257 + estimated absolute RMS force accuracy = 1.49563e-05 + estimated relative force accuracy = 1.03866e-06 + KSpace vectors: actual max1d max3d = 257 5 665 + kxmax kymax kzmax = 5 5 5 +Neighbor list info ... + 1 neighbor list requests + update every 1 steps, delay 10 steps, check yes + master list distance cutoff = 22 +velocity all scale 1427 temp CSequ + +fix thermoberendsen all temp/berendsen 1427 1427 0.4 +fix nve all nve +fix_modify thermoberendsen temp CSequ + +# 2 fmsec timestep + +timestep 0.002 +run 500 +Ewald initialization ... + G vector (1/distance) = 0.175257 + estimated absolute RMS force accuracy = 1.49563e-05 + estimated relative force accuracy = 1.03866e-06 + KSpace vectors: actual max1d max3d = 257 5 665 + kxmax kymax kzmax = 5 5 5 +Memory usage per processor = 6.15182 Mbytes +Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume + 0 -628.35255 -668.0717 39.719144 1427 -20608.918 -668.0717 1.6320365 1025.8481 -1695.5518 0 3.6635741e-14 5.3290705e-15 13990.5 + 50 -632.86102 -664.881 32.019982 1150.3902 -4100.2367 -668.28423 37.966091 988.74858 -1694.9989 3.403224 25.060809 9.2893842 13990.5 + 100 -630.51552 -660.52959 30.014075 1078.3235 -3202.4205 -664.01411 39.505563 991.23276 -1694.7524 3.4845198 26.369799 10.674421 13990.5 + 150 -628.58443 -661.59141 33.006978 1185.8503 106.65351 -665.34508 46.399848 982.93423 -1694.6792 3.7536698 27.270648 10.826129 13990.5 + 200 -627.39641 -662.45927 35.062861 1259.7125 -1672.2627 -665.61606 41.658596 987.1458 -1694.4205 3.1567877 23.525464 6.5838195 13990.5 + 250 -625.74093 -660.30053 34.559597 1241.6316 -1597.1305 -664.13208 42.148526 988.19121 -1694.4718 3.831555 27.157597 8.5399516 13990.5 + 300 -625.07349 -659.68703 34.613535 1243.5695 -1525.6663 -663.38085 42.076798 989.22292 -1694.6806 3.6938245 26.233967 9.2898941 13990.5 + 350 -623.86899 -663.20625 39.337263 1413.2801 -1933.067 -667.16008 40.51735 986.96485 -1694.6423 3.9538285 30.550701 14.691984 13990.5 + 400 -623.55154 -660.39034 36.838804 1323.5173 -1746.896 -664.07771 41.006288 989.66515 -1694.7492 3.687369 27.463762 11.289238 13990.5 + 450 -623.03522 -658.41494 35.37972 1271.0964 1245.1415 -662.15059 48.1009 984.41515 -1694.6666 3.7356529 24.533936 6.5615795 13990.5 + 500 -622.34349 -660.51826 38.174772 1371.515 -1306.7035 -664.27406 41.802611 988.58329 -1694.66 3.7557939 23.595131 5.801075 13990.5 +Loop time of 2.53127 on 4 procs for 500 steps with 432 atoms + +Pair time (%) = 1.94114 (76.6863) +Bond time (%) = 0.000725508 (0.0286618) +Kspce time (%) = 0.353945 (13.9829) +Neigh time (%) = 0.0488738 (1.9308) +Comm time (%) = 0.17332 (6.84714) +Outpt time (%) = 0.000516713 (0.0204132) +Other time (%) = 0.012753 (0.503818) + +Nlocal: 108 ave 132 max 90 min +Histogram: 1 0 1 0 1 0 0 0 0 1 +Nghost: 6500 ave 6530 max 6448 min +Histogram: 1 0 0 0 0 0 1 0 0 2 +Neighs: 74339.8 ave 91261 max 61188 min +Histogram: 1 0 0 1 1 0 0 0 0 1 + +Total # of neighbors = 297359 +Ave neighs/atom = 688.331 +Ave special neighs/atom = 1 +Neighbor list builds = 21 +Dangerous builds = 0 + +unfix thermoberendsen + +# ------------------------ Dynamic Run ------------------------------- + +run 1000 +Ewald initialization ... + G vector (1/distance) = 0.175257 + estimated absolute RMS force accuracy = 1.49563e-05 + estimated relative force accuracy = 1.03866e-06 + KSpace vectors: actual max1d max3d = 257 5 665 + kxmax kymax kzmax = 5 5 5 +Memory usage per processor = 6.15373 Mbytes +Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume + 500 -622.34349 -660.51826 38.174772 1371.515 -1306.7035 -664.27406 41.802611 988.58329 -1694.66 3.7557939 23.595131 5.801075 13990.5 + 550 -622.53431 -661.60445 39.070141 1403.6831 -388.25413 -664.94784 43.727803 985.81836 -1694.494 3.3433892 21.667306 3.5808033 13990.5 + 600 -622.20561 -659.56223 37.356624 1342.1211 428.9464 -663.53655 45.982645 985.19136 -1694.7106 3.974322 25.725869 9.3871295 13990.5 + 650 -622.35823 -660.82051 38.462275 1381.8442 -1009.0888 -664.38771 42.618521 987.47881 -1694.485 3.5671985 24.149905 7.00428 13990.5 + 700 -621.97407 -660.92034 38.946267 1399.2327 142.95891 -664.75916 45.033131 985.16618 -1694.9585 3.8388194 27.934663 8.7392159 13990.5 + 750 -622.29209 -658.81919 36.527095 1312.3185 -952.526 -662.17886 42.618062 989.9262 -1694.7231 3.3596669 24.324239 4.9087128 13990.5 + 800 -622.33521 -658.14785 35.812637 1286.6499 135.34005 -661.96381 45.178323 987.39314 -1694.5353 3.815955 24.107767 7.0978979 13990.5 + 850 -622.37957 -660.474 38.094424 1368.6283 857.3439 -663.9925 46.509627 984.19258 -1694.6947 3.5185004 23.581763 5.0835354 13990.5 + 900 -622.29844 -660.66771 38.369271 1378.5028 2861.462 -664.35013 50.97682 979.13332 -1694.4603 3.6824207 24.493416 6.3661215 13990.5 + 950 -622.35097 -659.43438 37.083412 1332.3054 705.55718 -663.24413 46.294781 984.74433 -1694.2832 3.8097517 24.11493 4.1360943 13990.5 + 1000 -622.08622 -658.28773 36.201516 1300.6213 421.181 -662.27058 45.865645 986.51483 -1694.6511 3.98285 26.774991 7.4172909 13990.5 + 1050 -622.10558 -657.21399 35.108408 1261.3489 -464.31761 -661.46995 44.291275 988.69737 -1694.4586 4.2559609 25.983762 5.4926993 13990.5 + 1100 -622.29369 -658.21246 35.918767 1290.4629 123.81951 -662.20344 45.651482 986.92119 -1694.7761 3.990985 25.85199 5.2327524 13990.5 + 1150 -621.98418 -658.28218 36.297998 1304.0876 546.02432 -662.38868 46.194374 985.7826 -1694.3657 4.1065008 27.128736 6.901853 13990.5 + 1200 -621.76032 -658.36996 36.60964 1315.2841 198.92215 -662.79546 45.536182 986.45023 -1694.7819 4.4255014 30.59935 9.4790152 13990.5 + 1250 -621.77583 -657.79539 36.019569 1294.0844 521.16569 -662.12132 46.16971 986.26128 -1694.5523 4.3259289 29.294668 9.6073346 13990.5 + 1300 -622.0461 -659.54559 37.499494 1347.2541 -854.68333 -663.33538 42.882224 988.27569 -1694.4933 3.7897892 26.707354 8.861147 13990.5 + 1350 -621.7984 -657.10932 35.310914 1268.6244 -1010.1044 -661.35487 42.90716 990.41696 -1694.679 4.2455538 29.623565 10.702495 13990.5 + 1400 -622.2597 -660.89426 38.634556 1388.0337 2292.235 -664.36487 49.907981 980.3269 -1694.5997 3.4706065 25.34727 6.8458703 13990.5 + 1450 -622.36952 -660.43856 38.069033 1367.716 199.44207 -664.44407 45.483438 984.89046 -1694.818 4.0055092 24.149259 3.9431126 13990.5 + 1500 -621.84913 -659.73606 37.886922 1361.1733 -1274.5089 -663.96475 42.049386 988.31676 -1694.3309 4.2286938 28.927291 10.527466 13990.5 +Loop time of 5.06693 on 4 procs for 1000 steps with 432 atoms + +Pair time (%) = 3.90916 (77.1504) +Bond time (%) = 0.00148368 (0.0292816) +Kspce time (%) = 0.657798 (12.9822) +Neigh time (%) = 0.108943 (2.15008) +Comm time (%) = 0.373417 (7.36968) +Outpt time (%) = 0.00109911 (0.0216918) +Other time (%) = 0.0150309 (0.296647) + +Nlocal: 108 ave 113 max 100 min +Histogram: 1 0 0 0 1 0 0 0 0 2 +Nghost: 6461 ave 6519 max 6372 min +Histogram: 1 0 0 0 1 0 0 0 0 2 +Neighs: 74316.8 ave 77778 max 69869 min +Histogram: 1 0 0 0 0 1 0 1 0 1 + +Total # of neighbors = 297267 +Ave neighs/atom = 688.118 +Ave special neighs/atom = 1 +Neighbor list builds = 46 +Dangerous builds = 0