diff --git a/examples/README b/examples/README index 2b72843816..60fc4bebc1 100644 --- a/examples/README +++ b/examples/README @@ -88,7 +88,8 @@ peptide: dynamics of a small solvated peptide chain (5-mer) peri: Peridynamic model of cylinder impacted by indenter pour: pouring of granular particles into a 3d box, then chute flow prd: parallel replica dynamics of vacancy diffusion in bulk Si -qeq: use of the QEQ pacakge for charge equilibration +python: use of PYTHON package to invoke Python code from input script +qeq: use of QEQ pacakge for charge equilibration reax: RDX and TATB models using the ReaxFF rigid: rigid bodies modeled as independent or coupled shear: sideways shear applied to 2d solid, with and without a void @@ -106,8 +107,7 @@ accelerate/README for Make.py commands suitable for its example scripts. cd src -Make.py -j 16 -p none std no-lib no-kokkos reax meam poems reaxc orig \ - -a lib-all mpi +Make.py -j 16 -p none std no-lib reax meam poems reaxc orig -a lib-all mpi Here is how you might run and visualize one of the sample problems: diff --git a/examples/python/funcs.py b/examples/python/funcs.py new file mode 100644 index 0000000000..2f4830676e --- /dev/null +++ b/examples/python/funcs.py @@ -0,0 +1,22 @@ +# Python function that implements a loop of short runs +# calls back to LAMMPS via "lmp" instance +# lammps() must be called with ptr=lmpptr for this to work + +def loop(N,cut0,thresh,lmpptr): + print "LOOP ARGS",N,cut0,thresh,lmpptr + from lammps import lammps + lmp = lammps(ptr=lmpptr) + natoms = lmp.get_natoms() + + for i in range(N): + cut = cut0 + i*0.1 + + lmp.set_variable("cut",cut) # set a variable in LAMMPS + lmp.command("pair_style lj/cut ${cut}") # LAMMPS command + #lmp.command("pair_style lj/cut %d" % cut) # LAMMPS command option + + lmp.command("pair_coeff * * 1.0 1.0") # ditto + lmp.command("run 10") # ditto + pe = lmp.extract_compute("thermo_pe",0,0) # extract total PE from LAMMPS + print "PE",pe/natoms,thresh + if pe/natoms < thresh: return diff --git a/examples/python/in.python b/examples/python/in.python new file mode 100644 index 0000000000..cb2013fdd3 --- /dev/null +++ b/examples/python/in.python @@ -0,0 +1,64 @@ +# 3d Lennard-Jones melt with Python functions added + +units lj +atom_style atomic + +lattice fcc 0.8442 +region box block 0 10 0 10 0 10 +create_box 1 box +create_atoms 1 box +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve + +run 10 + +# 1st Python function +# example of catching a syntax error + +python simple here """ +def simple(): + import exceptions + print "Inside simple function" + try: + foo += 1 + except Exception, e: + print "FOO error:",e +""" + +python simple invoke + +# 2nd Python function +# example of returning the function value to a python-style variable +# invoke it twice + +variable fact python factorial +python factorial input 1 v_n return v_fact format ii here """ +def factorial(n): + if n == 1: return 1 + return n*factorial(n-1) +""" + +variable n string 10 +python factorial invoke +print "Factorial of $n = ${fact}" + +variable n string 20 +python factorial invoke +print "Factorial of $n = ${fact}" + +# 3rd Python function +# example of calling back to LAMMPS and writing a run loop in Python + +variable cut string 0.0 + +python loop input 4 10 1.0 -4.0 SELF format iffp file funcs.py +python loop invoke diff --git a/examples/python/log.python.17Mar15.linux.1 b/examples/python/log.python.17Mar15.linux.1 new file mode 100644 index 0000000000..9d3d865680 --- /dev/null +++ b/examples/python/log.python.17Mar15.linux.1 @@ -0,0 +1,315 @@ +LAMMPS (12 Mar 2015) +# 3d Lennard-Jones melt + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 +region box block 0 10 0 10 0 10 +create_box 1 box +Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 4000 atoms +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve + +run 10 +Neighbor list info ... + 1 neighbor list requests + update every 1 steps, delay 0 steps, check yes + master list distance cutoff = 2.8 +Memory usage per processor = 2.69271 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1.44 -6.7733681 0 -4.6139081 -5.0199732 + 10 1.1259767 -6.3010653 0 -4.6125225 -2.5704638 +Loop time of 0.03213 on 1 procs for 10 steps with 4000 atoms + +Pair time (%) = 0.0242701 (75.5371) +Neigh time (%) = 0.006531 (20.3268) +Comm time (%) = 0.000502825 (1.56497) +Outpt time (%) = 2.09808e-05 (0.0652998) +Other time (%) = 0.00080514 (2.50588) + +Nlocal: 4000 ave 4000 max 4000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 5841 ave 5841 max 5841 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 155984 ave 155984 max 155984 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 155984 +Ave neighs/atom = 38.996 +Neighbor list builds = 1 +Dangerous builds = 0 + +# 1st Python function +# example of catching a syntax error + +python simple here """ +def simple(): + import exceptions + print "Inside simple function" + try: + foo += 1 + except Exception, e: + print "FOO error:",e +""" + +python simple invoke + +# 2nd Python function +# example of returning the function value to a python-style variable +# invoke it twice + +variable fact python factorial +python factorial input 1 v_n return v_fact format ii here """ +def factorial(n): + if n == 1: return 1 + return n*factorial(n-1) +""" + +variable n string 10 +python factorial invoke +print "Factorial of $n = ${fact}" +Factorial of 10 = 3628800 + +variable n string 20 +python factorial invoke +print "Factorial of $n = ${fact}" +Factorial of 20 = 2432902008176640000 + +# 3rd Python function +# example of calling back to LAMMPS and writing a run loop in Python + +variable cut string 0.0 + +python loop input 4 10 1.0 -4.0 SELF format iffp file funcs.py +python loop invoke +pair_style lj/cut ${cut} +pair_style lj/cut 1.0 +pair_coeff * * 1.0 1.0 +run 10 +Neighbor list info ... + 1 neighbor list requests + update every 1 steps, delay 0 steps, check yes + master list distance cutoff = 1.3 +Memory usage per processor = 2.78761 Mbytes +Step Temp E_pair E_mol TotEng Press + 10 1.1259767 0.016557378 0 1.7051002 1.2784679 + 20 0.87608998 0.39300382 0 1.7068103 6.0488236 +Loop time of 0.00451207 on 1 procs for 10 steps with 4000 atoms + +Pair time (%) = 0.00158691 (35.1704) +Neigh time (%) = 0.00194287 (43.0594) +Comm time (%) = 0.000257015 (5.69617) +Outpt time (%) = 2.09808e-05 (0.464993) +Other time (%) = 0.000704288 (15.609) + +Nlocal: 4000 ave 4000 max 4000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 2083 ave 2083 max 2083 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 17727 ave 17727 max 17727 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 17727 +Ave neighs/atom = 4.43175 +Neighbor list builds = 1 +Dangerous builds = 0 +pair_style lj/cut ${cut} +pair_style lj/cut 1.1 +pair_coeff * * 1.0 1.0 +run 10 +Neighbor list info ... + 1 neighbor list requests + update every 1 steps, delay 0 steps, check yes + master list distance cutoff = 1.4 +Memory usage per processor = 2.78761 Mbytes +Step Temp E_pair E_mol TotEng Press + 20 0.87608998 -0.33042884 0 0.9833776 8.5817494 + 30 1.0155079 -0.83166219 0 0.69121891 7.9905553 +Loop time of 0.00607896 on 1 procs for 10 steps with 4000 atoms + +Pair time (%) = 0.00298262 (49.0646) +Neigh time (%) = 0.00210714 (34.6629) +Comm time (%) = 0.000262499 (4.31816) +Outpt time (%) = 2.00272e-05 (0.329451) +Other time (%) = 0.000706673 (11.6249) + +Nlocal: 4000 ave 4000 max 4000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 2087 ave 2087 max 2087 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 21036 ave 21036 max 21036 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 21036 +Ave neighs/atom = 5.259 +Neighbor list builds = 1 +Dangerous builds = 0 +pair_style lj/cut ${cut} +pair_style lj/cut 1.2 +pair_coeff * * 1.0 1.0 +run 10 +Neighbor list info ... + 1 neighbor list requests + update every 1 steps, delay 0 steps, check yes + master list distance cutoff = 1.5 +Memory usage per processor = 2.78761 Mbytes +Step Temp E_pair E_mol TotEng Press + 30 1.0155079 -2.0616558 0 -0.53877467 7.6238572 + 40 1.0490928 -2.1868324 0 -0.61358669 7.2084131 +Loop time of 0.00735807 on 1 procs for 10 steps with 4000 atoms + +Pair time (%) = 0.00416398 (56.5906) +Neigh time (%) = 0.00219989 (29.8976) +Comm time (%) = 0.000262022 (3.56101) +Outpt time (%) = 1.90735e-05 (0.259218) +Other time (%) = 0.00071311 (9.69153) + +Nlocal: 4000 ave 4000 max 4000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 2250 ave 2250 max 2250 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 24095 ave 24095 max 24095 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 24095 +Ave neighs/atom = 6.02375 +Neighbor list builds = 1 +Dangerous builds = 0 +pair_style lj/cut ${cut} +pair_style lj/cut 1.3 +pair_coeff * * 1.0 1.0 +run 10 +Neighbor list info ... + 1 neighbor list requests + update every 1 steps, delay 0 steps, check yes + master list distance cutoff = 1.6 +Memory usage per processor = 2.78761 Mbytes +Step Temp E_pair E_mol TotEng Press + 40 1.0490928 -3.0667608 0 -1.493515 6.2796311 + 50 1.0764484 -3.1173704 0 -1.5031014 6.0850409 +Loop time of 0.0085659 on 1 procs for 10 steps with 4000 atoms + +Pair time (%) = 0.00486517 (56.7969) +Neigh time (%) = 0.00266886 (31.1568) +Comm time (%) = 0.000301838 (3.52371) +Outpt time (%) = 2.00272e-05 (0.233801) +Other time (%) = 0.000710011 (8.2888) + +Nlocal: 4000 ave 4000 max 4000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 2572 ave 2572 max 2572 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 27137 ave 27137 max 27137 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 27137 +Ave neighs/atom = 6.78425 +Neighbor list builds = 1 +Dangerous builds = 0 +pair_style lj/cut ${cut} +pair_style lj/cut 1.4 +pair_coeff * * 1.0 1.0 +run 10 +Neighbor list info ... + 1 neighbor list requests + update every 1 steps, delay 0 steps, check yes + master list distance cutoff = 1.7 +Memory usage per processor = 2.78761 Mbytes +Step Temp E_pair E_mol TotEng Press + 50 1.0764484 -3.6112241 0 -1.9969552 5.4223348 + 60 1.1101013 -3.6616014 0 -1.9968657 5.2348251 +Loop time of 0.0091939 on 1 procs for 10 steps with 4000 atoms + +Pair time (%) = 0.00552583 (60.1032) +Neigh time (%) = 0.00259781 (28.2558) +Comm time (%) = 0.000323296 (3.51642) +Outpt time (%) = 2.00272e-05 (0.217831) +Other time (%) = 0.000726938 (7.90675) + +Nlocal: 4000 ave 4000 max 4000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 3013 ave 3013 max 3013 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 30887 ave 30887 max 30887 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 30887 +Ave neighs/atom = 7.72175 +Neighbor list builds = 1 +Dangerous builds = 0 +pair_style lj/cut ${cut} +pair_style lj/cut 1.5 +pair_coeff * * 1.0 1.0 +run 10 +Neighbor list info ... + 1 neighbor list requests + update every 1 steps, delay 0 steps, check yes + master list distance cutoff = 1.8 +Memory usage per processor = 2.78761 Mbytes +Step Temp E_pair E_mol TotEng Press + 60 1.1101013 -3.9655053 0 -2.3007696 4.7849008 + 70 1.1122144 -3.9657095 0 -2.297805 4.8014106 +Loop time of 0.0102301 on 1 procs for 10 steps with 4000 atoms + +Pair time (%) = 0.00630403 (61.6225) +Neigh time (%) = 0.00282717 (27.6359) +Comm time (%) = 0.000349283 (3.41428) +Outpt time (%) = 2.00272e-05 (0.195768) +Other time (%) = 0.000729561 (7.13154) + +Nlocal: 4000 ave 4000 max 4000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 3388 ave 3388 max 3388 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 35959 ave 35959 max 35959 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 35959 +Ave neighs/atom = 8.98975 +Neighbor list builds = 1 +Dangerous builds = 0 +pair_style lj/cut ${cut} +pair_style lj/cut 1.6 +pair_coeff * * 1.0 1.0 +run 10 +Neighbor list info ... + 1 neighbor list requests + update every 1 steps, delay 0 steps, check yes + master list distance cutoff = 1.9 +Memory usage per processor = 2.78761 Mbytes +Step Temp E_pair E_mol TotEng Press + 70 1.1122144 -4.1752688 0 -2.5073643 4.4755409 + 80 1.117224 -4.1831357 0 -2.5077187 4.446079 +Loop time of 0.011508 on 1 procs for 10 steps with 4000 atoms + +Pair time (%) = 0.00736189 (63.972) +Neigh time (%) = 0.00303006 (26.3301) +Comm time (%) = 0.000365019 (3.17187) +Outpt time (%) = 2.00272e-05 (0.174028) +Other time (%) = 0.000730991 (6.35203) + +Nlocal: 4000 ave 4000 max 4000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 3612 ave 3612 max 3612 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 43239 ave 43239 max 43239 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 43239 +Ave neighs/atom = 10.8097 +Neighbor list builds = 1 +Dangerous builds = 0 diff --git a/examples/python/log.python.17Mar15.linux.4 b/examples/python/log.python.17Mar15.linux.4 new file mode 100644 index 0000000000..11a9693bcb --- /dev/null +++ b/examples/python/log.python.17Mar15.linux.4 @@ -0,0 +1,315 @@ +LAMMPS (12 Mar 2015) +# 3d Lennard-Jones melt + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 +region box block 0 10 0 10 0 10 +create_box 1 box +Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 4000 atoms +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve + +run 10 +Neighbor list info ... + 1 neighbor list requests + update every 1 steps, delay 0 steps, check yes + master list distance cutoff = 2.8 +Memory usage per processor = 2.60344 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1.44 -6.7733681 0 -4.6139081 -5.0199732 + 10 1.1259767 -6.3010653 0 -4.6125225 -2.5704638 +Loop time of 0.00962114 on 4 procs for 10 steps with 4000 atoms + +Pair time (%) = 0.00643039 (66.836) +Neigh time (%) = 0.00174427 (18.1296) +Comm time (%) = 0.00106865 (11.1073) +Outpt time (%) = 3.48091e-05 (0.361798) +Other time (%) = 0.000343025 (3.56532) + +Nlocal: 1000 ave 1013 max 989 min +Histogram: 1 0 1 0 0 1 0 0 0 1 +Nghost: 2901 ave 2912 max 2888 min +Histogram: 1 0 0 0 1 0 0 1 0 1 +Neighs: 38996 ave 39269 max 38365 min +Histogram: 1 0 0 0 0 0 0 0 1 2 + +Total # of neighbors = 155984 +Ave neighs/atom = 38.996 +Neighbor list builds = 1 +Dangerous builds = 0 + +# 1st Python function +# example of catching a syntax error + +python simple here """ +def simple(): + import exceptions + print "Inside simple function" + try: + foo += 1 + except Exception, e: + print "FOO error:",e +""" + +python simple invoke + +# 2nd Python function +# example of returning the function value to a python-style variable +# invoke it twice + +variable fact python factorial +python factorial input 1 v_n return v_fact format ii here """ +def factorial(n): + if n == 1: return 1 + return n*factorial(n-1) +""" + +variable n string 10 +python factorial invoke +print "Factorial of $n = ${fact}" +Factorial of 10 = 3628800 + +variable n string 20 +python factorial invoke +print "Factorial of $n = ${fact}" +Factorial of 20 = 2432902008176640000 + +# 3rd Python function +# example of calling back to LAMMPS and writing a run loop in Python + +variable cut string 0.0 + +python loop input 4 10 1.0 -4.0 SELF format iffp file funcs.py +python loop invoke +pair_style lj/cut ${cut} +pair_style lj/cut 1.0 +pair_coeff * * 1.0 1.0 +run 10 +Neighbor list info ... + 1 neighbor list requests + update every 1 steps, delay 0 steps, check yes + master list distance cutoff = 1.3 +Memory usage per processor = 2.63679 Mbytes +Step Temp E_pair E_mol TotEng Press + 10 1.1259767 0.016557378 0 1.7051002 1.2784679 + 20 0.87608998 0.39300382 0 1.7068103 6.0488236 +Loop time of 0.00155491 on 4 procs for 10 steps with 4000 atoms + +Pair time (%) = 0.000403821 (25.9708) +Neigh time (%) = 0.00049901 (32.0926) +Comm time (%) = 0.000386357 (24.8476) +Outpt time (%) = 2.87294e-05 (1.84766) +Other time (%) = 0.000236988 (15.2413) + +Nlocal: 1000 ave 1015 max 987 min +Histogram: 1 0 0 1 0 1 0 0 0 1 +Nghost: 943 ave 956 max 928 min +Histogram: 1 0 0 0 1 0 1 0 0 1 +Neighs: 4431.75 ave 4498 max 4325 min +Histogram: 1 0 0 0 0 0 1 0 1 1 + +Total # of neighbors = 17727 +Ave neighs/atom = 4.43175 +Neighbor list builds = 1 +Dangerous builds = 0 +pair_style lj/cut ${cut} +pair_style lj/cut 1.1 +pair_coeff * * 1.0 1.0 +run 10 +Neighbor list info ... + 1 neighbor list requests + update every 1 steps, delay 0 steps, check yes + master list distance cutoff = 1.4 +Memory usage per processor = 2.63679 Mbytes +Step Temp E_pair E_mol TotEng Press + 20 0.87608998 -0.33042884 0 0.9833776 8.5817494 + 30 1.0155079 -0.83166219 0 0.69121891 7.9905553 +Loop time of 0.00199097 on 4 procs for 10 steps with 4000 atoms + +Pair time (%) = 0.000789523 (39.6551) +Neigh time (%) = 0.000541985 (27.2221) +Comm time (%) = 0.000392973 (19.7377) +Outpt time (%) = 2.49147e-05 (1.25138) +Other time (%) = 0.000241578 (12.1336) + +Nlocal: 1000 ave 1019 max 983 min +Histogram: 1 0 1 0 0 0 1 0 0 1 +Nghost: 945.25 ave 962 max 925 min +Histogram: 1 0 0 0 1 0 0 1 0 1 +Neighs: 5259 ave 5343 max 5125 min +Histogram: 1 0 0 0 0 1 0 0 0 2 + +Total # of neighbors = 21036 +Ave neighs/atom = 5.259 +Neighbor list builds = 1 +Dangerous builds = 0 +pair_style lj/cut ${cut} +pair_style lj/cut 1.2 +pair_coeff * * 1.0 1.0 +run 10 +Neighbor list info ... + 1 neighbor list requests + update every 1 steps, delay 0 steps, check yes + master list distance cutoff = 1.5 +Memory usage per processor = 2.63679 Mbytes +Step Temp E_pair E_mol TotEng Press + 30 1.0155079 -2.0616558 0 -0.53877467 7.6238572 + 40 1.0490928 -2.1868324 0 -0.61358669 7.2084131 +Loop time of 0.00233454 on 4 procs for 10 steps with 4000 atoms + +Pair time (%) = 0.00106812 (45.7528) +Neigh time (%) = 0.000583589 (24.9981) +Comm time (%) = 0.000406563 (17.4152) +Outpt time (%) = 2.41399e-05 (1.03403) +Other time (%) = 0.000252128 (10.7999) + +Nlocal: 1000 ave 1013 max 984 min +Histogram: 1 0 0 1 0 0 0 0 1 1 +Nghost: 1023 ave 1035 max 1005 min +Histogram: 1 0 0 0 0 1 0 0 0 2 +Neighs: 6023.75 ave 6093 max 5953 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 24095 +Ave neighs/atom = 6.02375 +Neighbor list builds = 1 +Dangerous builds = 0 +pair_style lj/cut ${cut} +pair_style lj/cut 1.3 +pair_coeff * * 1.0 1.0 +run 10 +Neighbor list info ... + 1 neighbor list requests + update every 1 steps, delay 0 steps, check yes + master list distance cutoff = 1.6 +Memory usage per processor = 2.63679 Mbytes +Step Temp E_pair E_mol TotEng Press + 40 1.0490928 -3.0667608 0 -1.493515 6.2796311 + 50 1.0764484 -3.1173704 0 -1.5031014 6.0850409 +Loop time of 0.00265193 on 4 procs for 10 steps with 4000 atoms + +Pair time (%) = 0.00123417 (46.5387) +Neigh time (%) = 0.000687182 (25.9125) +Comm time (%) = 0.000449538 (16.9514) +Outpt time (%) = 2.40803e-05 (0.908028) +Other time (%) = 0.000256956 (9.68938) + +Nlocal: 1000 ave 1013 max 974 min +Histogram: 1 0 0 0 0 0 0 1 0 2 +Nghost: 1184.75 ave 1200 max 1165 min +Histogram: 1 0 0 0 1 0 0 0 1 1 +Neighs: 6784.25 ave 6922 max 6577 min +Histogram: 1 0 0 0 0 1 0 0 1 1 + +Total # of neighbors = 27137 +Ave neighs/atom = 6.78425 +Neighbor list builds = 1 +Dangerous builds = 0 +pair_style lj/cut ${cut} +pair_style lj/cut 1.4 +pair_coeff * * 1.0 1.0 +run 10 +Neighbor list info ... + 1 neighbor list requests + update every 1 steps, delay 0 steps, check yes + master list distance cutoff = 1.7 +Memory usage per processor = 2.63679 Mbytes +Step Temp E_pair E_mol TotEng Press + 50 1.0764484 -3.6112241 0 -1.9969552 5.4223348 + 60 1.1101013 -3.6616014 0 -1.9968657 5.2348251 +Loop time of 0.00285125 on 4 procs for 10 steps with 4000 atoms + +Pair time (%) = 0.00141847 (49.7491) +Neigh time (%) = 0.000675321 (23.6851) +Comm time (%) = 0.000490129 (17.19) +Outpt time (%) = 2.77162e-05 (0.972071) +Other time (%) = 0.000239611 (8.40371) + +Nlocal: 1000 ave 1016 max 981 min +Histogram: 1 0 0 0 1 0 1 0 0 1 +Nghost: 1402.25 ave 1408 max 1390 min +Histogram: 1 0 0 0 0 0 0 1 0 2 +Neighs: 7721.75 ave 7798 max 7615 min +Histogram: 1 0 0 1 0 0 0 0 0 2 + +Total # of neighbors = 30887 +Ave neighs/atom = 7.72175 +Neighbor list builds = 1 +Dangerous builds = 0 +pair_style lj/cut ${cut} +pair_style lj/cut 1.5 +pair_coeff * * 1.0 1.0 +run 10 +Neighbor list info ... + 1 neighbor list requests + update every 1 steps, delay 0 steps, check yes + master list distance cutoff = 1.8 +Memory usage per processor = 2.63679 Mbytes +Step Temp E_pair E_mol TotEng Press + 60 1.1101013 -3.9655053 0 -2.3007696 4.7849008 + 70 1.1122144 -3.9657095 0 -2.297805 4.8014106 +Loop time of 0.00325108 on 4 procs for 10 steps with 4000 atoms + +Pair time (%) = 0.00161421 (49.6517) +Neigh time (%) = 0.000730813 (22.4791) +Comm time (%) = 0.000600517 (18.4713) +Outpt time (%) = 2.87294e-05 (0.88369) +Other time (%) = 0.000276804 (8.51423) + +Nlocal: 1000 ave 1022 max 982 min +Histogram: 1 0 0 1 0 1 0 0 0 1 +Nghost: 1595.75 ave 1604 max 1588 min +Histogram: 1 0 0 1 0 0 1 0 0 1 +Neighs: 8989.75 ave 9204 max 8776 min +Histogram: 1 0 0 0 1 1 0 0 0 1 + +Total # of neighbors = 35959 +Ave neighs/atom = 8.98975 +Neighbor list builds = 1 +Dangerous builds = 0 +pair_style lj/cut ${cut} +pair_style lj/cut 1.6 +pair_coeff * * 1.0 1.0 +run 10 +Neighbor list info ... + 1 neighbor list requests + update every 1 steps, delay 0 steps, check yes + master list distance cutoff = 1.9 +Memory usage per processor = 2.63679 Mbytes +Step Temp E_pair E_mol TotEng Press + 70 1.1122144 -4.1752688 0 -2.5073643 4.4755409 + 80 1.117224 -4.1831357 0 -2.5077187 4.446079 +Loop time of 0.00360203 on 4 procs for 10 steps with 4000 atoms + +Pair time (%) = 0.00191045 (53.0381) +Neigh time (%) = 0.000787675 (21.8676) +Comm time (%) = 0.000629485 (17.4758) +Outpt time (%) = 2.46167e-05 (0.683413) +Other time (%) = 0.000249803 (6.93507) + +Nlocal: 1000 ave 1013 max 987 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Nghost: 1706 ave 1720 max 1693 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Neighs: 10809.8 ave 10831 max 10761 min +Histogram: 1 0 0 0 0 0 0 0 1 2 + +Total # of neighbors = 43239 +Ave neighs/atom = 10.8097 +Neighbor list builds = 1 +Dangerous builds = 0