Loading examples/USER/misc/bond_react/nylon,6-6_melt/infromdata.class2→examples/USER/misc/bond_react/nylon,6-6_melt/in.large_nylon_melt +2 −2 Original line number Diff line number Diff line Loading @@ -6,7 +6,7 @@ boundary p p p atom_style full kspace_style pppm 1.0e-2 # actually, this appears required to check 1-3 neighbors kspace_style pppm 1.0e-4 pair_style lj/class2/coul/long 8.5 Loading Loading @@ -46,7 +46,7 @@ thermo_style custom step temp press density f_myrxns[1] f_myrxns[2] # cumulative # restart 100 restart1 restart2 run 200000 run 200 # write_restart restart_longrun # write_data restart_longrun.data examples/USER/misc/bond_react/nylon,6-6_melt/log.20Apr18.large_nylon_melt.g++.1 0 → 100644 +170 −0 Original line number Diff line number Diff line LAMMPS (20 Apr 2018) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) using 1 OpenMP thread(s) per MPI task # 35,000 atom nylon melt example units real boundary p p p atom_style full kspace_style pppm 1.0e-4 pair_style lj/class2/coul/long 8.5 angle_style class2 bond_style class2 dihedral_style class2 improper_style class2 read_data large_nylon_melt.data.gz orthogonal box = (-2.68344 -2.06791 -2.21988) to (73.4552 73.2448 73.4065) 1 by 1 by 1 MPI processor grid reading atoms ... 35200 atoms reading velocities ... 35200 velocities scanning bonds ... 9 = max bonds/atom scanning angles ... 21 = max angles/atom scanning dihedrals ... 31 = max dihedrals/atom scanning impropers ... 29 = max impropers/atom reading bonds ... 33600 bonds reading angles ... 59200 angles reading dihedrals ... 80000 dihedrals reading impropers ... 35200 impropers 4 = max # of 1-2 neighbors 6 = max # of 1-3 neighbors 12 = max # of 1-4 neighbors 41 = max # of special neighbors velocity all create 800.0 4928459 dist gaussian molecule mol1 rxn1_stp1_unreacted.data_template Read molecule mol1: 18 atoms with max type 8 16 bonds with max type 12 25 angles with max type 24 23 dihedrals with max type 33 14 impropers with max type 9 molecule mol2 rxn1_stp1_reacted.data_template Read molecule mol2: 18 atoms with max type 9 17 bonds with max type 11 31 angles with max type 23 39 dihedrals with max type 30 20 impropers with max type 1 molecule mol3 rxn1_stp2_unreacted.data_template Read molecule mol3: 15 atoms with max type 9 14 bonds with max type 11 25 angles with max type 23 30 dihedrals with max type 30 16 impropers with max type 1 molecule mol4 rxn1_stp2_reacted.data_template Read molecule mol4: 15 atoms with max type 11 13 bonds with max type 13 19 angles with max type 25 16 dihedrals with max type 29 10 impropers with max type 11 thermo 50 # dump 1 all xyz 100 test_vis.xyz fix myrxns all bond/react stabilization yes statted_grp .03 react rxn1 all 1 2.9 mol1 mol2 rxn1_stp1_map react rxn2 all 1 5 mol3 mol4 rxn1_stp2_map dynamic group bond_react_MASTER_group defined dynamic group statted_grp defined dynamic group bond_react_MASTER_group defined dynamic group statted_grp defined # stable at 800K fix 1 statted_grp nvt temp 800 800 100 # in order to customize behavior of reacting atoms, # you can use the internally created 'bond_react_MASTER_group', like so: # fix 2 bond_react_MASTER_group temp/rescale 1 800 800 10 1 thermo_style custom step temp press density f_myrxns[1] f_myrxns[2] # cumulative reaction counts # restart 100 restart1 restart2 run 200 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:321) G vector (1/distance) = 0.20765 grid = 18 18 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0333156 estimated relative force accuracy = 0.000100329 using double precision FFTs 3d grid and FFT values/proc = 12167 5832 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.5 ghost atom cutoff = 10.5 binsize = 5.25, bins = 15 15 15 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) pair lj/class2/coul/long, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d/newton bin: standard (2) fix bond/react, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 209.1 | 209.1 | 209.1 Mbytes Step Temp Press Density f_myrxns[1] f_myrxns[2] 0 800 3666.3948 0.80366765 0 0 50 673.95238 -9670.9169 0.80366765 31 0 100 693.69241 -4696.4359 0.80366765 57 22 150 715.44689 -14740.892 0.80366765 77 50 200 721.16898 -1411.95 0.80366765 84 66 Loop time of 107.389 on 1 procs for 200 steps with 35200 atoms Performance: 0.161 ns/day, 149.151 hours/ns, 1.862 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.191 | 27.191 | 27.191 | 0.0 | 25.32 Bond | 11.46 | 11.46 | 11.46 | 0.0 | 10.67 Kspace | 4.2507 | 4.2507 | 4.2507 | 0.0 | 3.96 Neigh | 55.544 | 55.544 | 55.544 | 0.0 | 51.72 Comm | 0.41715 | 0.41715 | 0.41715 | 0.0 | 0.39 Output | 0.0011044 | 0.0011044 | 0.0011044 | 0.0 | 0.00 Modify | 8.4756 | 8.4756 | 8.4756 | 0.0 | 7.89 Other | | 0.04897 | | | 0.05 Nlocal: 35200 ave 35200 max 35200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 38406 ave 38406 max 38406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.92787e+06 ave 6.92787e+06 max 6.92787e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6927872 Ave neighs/atom = 196.815 Ave special neighs/atom = 9.83489 Neighbor list builds = 200 Dangerous builds = 0 # write_restart restart_longrun # write_data restart_longrun.data Total wall time: 0:01:48 examples/USER/misc/bond_react/nylon,6-6_melt/log.20Apr18.large_nylon_melt.g++.4 0 → 100644 +170 −0 Original line number Diff line number Diff line LAMMPS (20 Apr 2018) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) using 1 OpenMP thread(s) per MPI task # 35,000 atom nylon melt example units real boundary p p p atom_style full kspace_style pppm 1.0e-4 pair_style lj/class2/coul/long 8.5 angle_style class2 bond_style class2 dihedral_style class2 improper_style class2 read_data large_nylon_melt.data.gz orthogonal box = (-2.68344 -2.06791 -2.21988) to (73.4552 73.2448 73.4065) 2 by 1 by 2 MPI processor grid reading atoms ... 35200 atoms reading velocities ... 35200 velocities scanning bonds ... 9 = max bonds/atom scanning angles ... 21 = max angles/atom scanning dihedrals ... 31 = max dihedrals/atom scanning impropers ... 29 = max impropers/atom reading bonds ... 33600 bonds reading angles ... 59200 angles reading dihedrals ... 80000 dihedrals reading impropers ... 35200 impropers 4 = max # of 1-2 neighbors 6 = max # of 1-3 neighbors 12 = max # of 1-4 neighbors 41 = max # of special neighbors velocity all create 800.0 4928459 dist gaussian molecule mol1 rxn1_stp1_unreacted.data_template Read molecule mol1: 18 atoms with max type 8 16 bonds with max type 12 25 angles with max type 24 23 dihedrals with max type 33 14 impropers with max type 9 molecule mol2 rxn1_stp1_reacted.data_template Read molecule mol2: 18 atoms with max type 9 17 bonds with max type 11 31 angles with max type 23 39 dihedrals with max type 30 20 impropers with max type 1 molecule mol3 rxn1_stp2_unreacted.data_template Read molecule mol3: 15 atoms with max type 9 14 bonds with max type 11 25 angles with max type 23 30 dihedrals with max type 30 16 impropers with max type 1 molecule mol4 rxn1_stp2_reacted.data_template Read molecule mol4: 15 atoms with max type 11 13 bonds with max type 13 19 angles with max type 25 16 dihedrals with max type 29 10 impropers with max type 11 thermo 50 # dump 1 all xyz 100 test_vis.xyz fix myrxns all bond/react stabilization yes statted_grp .03 react rxn1 all 1 2.9 mol1 mol2 rxn1_stp1_map react rxn2 all 1 5 mol3 mol4 rxn1_stp2_map dynamic group bond_react_MASTER_group defined dynamic group statted_grp defined dynamic group bond_react_MASTER_group defined dynamic group statted_grp defined # stable at 800K fix 1 statted_grp nvt temp 800 800 100 # in order to customize behavior of reacting atoms, # you can use the internally created 'bond_react_MASTER_group', like so: # fix 2 bond_react_MASTER_group temp/rescale 1 800 800 10 1 thermo_style custom step temp press density f_myrxns[1] f_myrxns[2] # cumulative reaction counts # restart 100 restart1 restart2 run 200 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:321) G vector (1/distance) = 0.20765 grid = 18 18 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0333156 estimated relative force accuracy = 0.000100329 using double precision FFTs 3d grid and FFT values/proc = 4508 1620 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.5 ghost atom cutoff = 10.5 binsize = 5.25, bins = 15 15 15 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) pair lj/class2/coul/long, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d/newton bin: standard (2) fix bond/react, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 81.11 | 81.13 | 81.15 Mbytes Step Temp Press Density f_myrxns[1] f_myrxns[2] 0 800 3666.3948 0.80366765 0 0 50 673.95238 -9670.9169 0.80366765 31 0 100 693.69241 -4696.4359 0.80366765 57 22 150 715.43654 -14742.205 0.80366765 77 50 200 721.1906 -1411.4303 0.80366765 84 66 Loop time of 56.2311 on 4 procs for 200 steps with 35200 atoms Performance: 0.307 ns/day, 78.099 hours/ns, 3.557 timesteps/s 99.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.86 | 14.034 | 14.406 | 5.8 | 24.96 Bond | 5.5592 | 5.5952 | 5.6492 | 1.4 | 9.95 Kspace | 2.3969 | 2.7523 | 2.9203 | 12.5 | 4.89 Neigh | 27.265 | 27.268 | 27.271 | 0.0 | 48.49 Comm | 0.75523 | 0.77355 | 0.79381 | 1.7 | 1.38 Output | 0.00051904 | 0.0007363 | 0.0013669 | 0.0 | 0.00 Modify | 5.7629 | 5.7634 | 5.7641 | 0.0 | 10.25 Other | | 0.04441 | | | 0.08 Nlocal: 8800 ave 8912 max 8666 min Histogram: 1 0 0 1 0 0 0 0 1 1 Nghost: 18358.8 ave 18432 max 18189 min Histogram: 1 0 0 0 0 0 0 0 1 2 Neighs: 1.73197e+06 ave 1.77209e+06 max 1.68475e+06 min Histogram: 1 0 1 0 0 0 0 0 0 2 Total # of neighbors = 6927873 Ave neighs/atom = 196.815 Ave special neighs/atom = 9.83489 Neighbor list builds = 200 Dangerous builds = 0 # write_restart restart_longrun # write_data restart_longrun.data Total wall time: 0:00:57 examples/USER/misc/bond_react/tiny_nylon/infromdata.class2→examples/USER/misc/bond_react/tiny_nylon/in.tiny_nylon +1 −1 Original line number Diff line number Diff line Loading @@ -7,7 +7,7 @@ boundary p p p atom_style full kspace_style pppm 1.0e-2 # actually, this appears required to make LAMMPS to check 1-3 neighbors kspace_style pppm 1.0e-4 pair_style lj/class2/coul/long 8.5 Loading examples/USER/misc/bond_react/tiny_nylon/log.20Apr18.tiny_nylon.g++.1 0 → 100644 +365 −0 File added.Preview size limit exceeded, changes collapsed. Show changes Loading
examples/USER/misc/bond_react/nylon,6-6_melt/infromdata.class2→examples/USER/misc/bond_react/nylon,6-6_melt/in.large_nylon_melt +2 −2 Original line number Diff line number Diff line Loading @@ -6,7 +6,7 @@ boundary p p p atom_style full kspace_style pppm 1.0e-2 # actually, this appears required to check 1-3 neighbors kspace_style pppm 1.0e-4 pair_style lj/class2/coul/long 8.5 Loading Loading @@ -46,7 +46,7 @@ thermo_style custom step temp press density f_myrxns[1] f_myrxns[2] # cumulative # restart 100 restart1 restart2 run 200000 run 200 # write_restart restart_longrun # write_data restart_longrun.data
examples/USER/misc/bond_react/nylon,6-6_melt/log.20Apr18.large_nylon_melt.g++.1 0 → 100644 +170 −0 Original line number Diff line number Diff line LAMMPS (20 Apr 2018) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) using 1 OpenMP thread(s) per MPI task # 35,000 atom nylon melt example units real boundary p p p atom_style full kspace_style pppm 1.0e-4 pair_style lj/class2/coul/long 8.5 angle_style class2 bond_style class2 dihedral_style class2 improper_style class2 read_data large_nylon_melt.data.gz orthogonal box = (-2.68344 -2.06791 -2.21988) to (73.4552 73.2448 73.4065) 1 by 1 by 1 MPI processor grid reading atoms ... 35200 atoms reading velocities ... 35200 velocities scanning bonds ... 9 = max bonds/atom scanning angles ... 21 = max angles/atom scanning dihedrals ... 31 = max dihedrals/atom scanning impropers ... 29 = max impropers/atom reading bonds ... 33600 bonds reading angles ... 59200 angles reading dihedrals ... 80000 dihedrals reading impropers ... 35200 impropers 4 = max # of 1-2 neighbors 6 = max # of 1-3 neighbors 12 = max # of 1-4 neighbors 41 = max # of special neighbors velocity all create 800.0 4928459 dist gaussian molecule mol1 rxn1_stp1_unreacted.data_template Read molecule mol1: 18 atoms with max type 8 16 bonds with max type 12 25 angles with max type 24 23 dihedrals with max type 33 14 impropers with max type 9 molecule mol2 rxn1_stp1_reacted.data_template Read molecule mol2: 18 atoms with max type 9 17 bonds with max type 11 31 angles with max type 23 39 dihedrals with max type 30 20 impropers with max type 1 molecule mol3 rxn1_stp2_unreacted.data_template Read molecule mol3: 15 atoms with max type 9 14 bonds with max type 11 25 angles with max type 23 30 dihedrals with max type 30 16 impropers with max type 1 molecule mol4 rxn1_stp2_reacted.data_template Read molecule mol4: 15 atoms with max type 11 13 bonds with max type 13 19 angles with max type 25 16 dihedrals with max type 29 10 impropers with max type 11 thermo 50 # dump 1 all xyz 100 test_vis.xyz fix myrxns all bond/react stabilization yes statted_grp .03 react rxn1 all 1 2.9 mol1 mol2 rxn1_stp1_map react rxn2 all 1 5 mol3 mol4 rxn1_stp2_map dynamic group bond_react_MASTER_group defined dynamic group statted_grp defined dynamic group bond_react_MASTER_group defined dynamic group statted_grp defined # stable at 800K fix 1 statted_grp nvt temp 800 800 100 # in order to customize behavior of reacting atoms, # you can use the internally created 'bond_react_MASTER_group', like so: # fix 2 bond_react_MASTER_group temp/rescale 1 800 800 10 1 thermo_style custom step temp press density f_myrxns[1] f_myrxns[2] # cumulative reaction counts # restart 100 restart1 restart2 run 200 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:321) G vector (1/distance) = 0.20765 grid = 18 18 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0333156 estimated relative force accuracy = 0.000100329 using double precision FFTs 3d grid and FFT values/proc = 12167 5832 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.5 ghost atom cutoff = 10.5 binsize = 5.25, bins = 15 15 15 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) pair lj/class2/coul/long, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d/newton bin: standard (2) fix bond/react, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 209.1 | 209.1 | 209.1 Mbytes Step Temp Press Density f_myrxns[1] f_myrxns[2] 0 800 3666.3948 0.80366765 0 0 50 673.95238 -9670.9169 0.80366765 31 0 100 693.69241 -4696.4359 0.80366765 57 22 150 715.44689 -14740.892 0.80366765 77 50 200 721.16898 -1411.95 0.80366765 84 66 Loop time of 107.389 on 1 procs for 200 steps with 35200 atoms Performance: 0.161 ns/day, 149.151 hours/ns, 1.862 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.191 | 27.191 | 27.191 | 0.0 | 25.32 Bond | 11.46 | 11.46 | 11.46 | 0.0 | 10.67 Kspace | 4.2507 | 4.2507 | 4.2507 | 0.0 | 3.96 Neigh | 55.544 | 55.544 | 55.544 | 0.0 | 51.72 Comm | 0.41715 | 0.41715 | 0.41715 | 0.0 | 0.39 Output | 0.0011044 | 0.0011044 | 0.0011044 | 0.0 | 0.00 Modify | 8.4756 | 8.4756 | 8.4756 | 0.0 | 7.89 Other | | 0.04897 | | | 0.05 Nlocal: 35200 ave 35200 max 35200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 38406 ave 38406 max 38406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.92787e+06 ave 6.92787e+06 max 6.92787e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6927872 Ave neighs/atom = 196.815 Ave special neighs/atom = 9.83489 Neighbor list builds = 200 Dangerous builds = 0 # write_restart restart_longrun # write_data restart_longrun.data Total wall time: 0:01:48
examples/USER/misc/bond_react/nylon,6-6_melt/log.20Apr18.large_nylon_melt.g++.4 0 → 100644 +170 −0 Original line number Diff line number Diff line LAMMPS (20 Apr 2018) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) using 1 OpenMP thread(s) per MPI task # 35,000 atom nylon melt example units real boundary p p p atom_style full kspace_style pppm 1.0e-4 pair_style lj/class2/coul/long 8.5 angle_style class2 bond_style class2 dihedral_style class2 improper_style class2 read_data large_nylon_melt.data.gz orthogonal box = (-2.68344 -2.06791 -2.21988) to (73.4552 73.2448 73.4065) 2 by 1 by 2 MPI processor grid reading atoms ... 35200 atoms reading velocities ... 35200 velocities scanning bonds ... 9 = max bonds/atom scanning angles ... 21 = max angles/atom scanning dihedrals ... 31 = max dihedrals/atom scanning impropers ... 29 = max impropers/atom reading bonds ... 33600 bonds reading angles ... 59200 angles reading dihedrals ... 80000 dihedrals reading impropers ... 35200 impropers 4 = max # of 1-2 neighbors 6 = max # of 1-3 neighbors 12 = max # of 1-4 neighbors 41 = max # of special neighbors velocity all create 800.0 4928459 dist gaussian molecule mol1 rxn1_stp1_unreacted.data_template Read molecule mol1: 18 atoms with max type 8 16 bonds with max type 12 25 angles with max type 24 23 dihedrals with max type 33 14 impropers with max type 9 molecule mol2 rxn1_stp1_reacted.data_template Read molecule mol2: 18 atoms with max type 9 17 bonds with max type 11 31 angles with max type 23 39 dihedrals with max type 30 20 impropers with max type 1 molecule mol3 rxn1_stp2_unreacted.data_template Read molecule mol3: 15 atoms with max type 9 14 bonds with max type 11 25 angles with max type 23 30 dihedrals with max type 30 16 impropers with max type 1 molecule mol4 rxn1_stp2_reacted.data_template Read molecule mol4: 15 atoms with max type 11 13 bonds with max type 13 19 angles with max type 25 16 dihedrals with max type 29 10 impropers with max type 11 thermo 50 # dump 1 all xyz 100 test_vis.xyz fix myrxns all bond/react stabilization yes statted_grp .03 react rxn1 all 1 2.9 mol1 mol2 rxn1_stp1_map react rxn2 all 1 5 mol3 mol4 rxn1_stp2_map dynamic group bond_react_MASTER_group defined dynamic group statted_grp defined dynamic group bond_react_MASTER_group defined dynamic group statted_grp defined # stable at 800K fix 1 statted_grp nvt temp 800 800 100 # in order to customize behavior of reacting atoms, # you can use the internally created 'bond_react_MASTER_group', like so: # fix 2 bond_react_MASTER_group temp/rescale 1 800 800 10 1 thermo_style custom step temp press density f_myrxns[1] f_myrxns[2] # cumulative reaction counts # restart 100 restart1 restart2 run 200 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:321) G vector (1/distance) = 0.20765 grid = 18 18 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0333156 estimated relative force accuracy = 0.000100329 using double precision FFTs 3d grid and FFT values/proc = 4508 1620 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.5 ghost atom cutoff = 10.5 binsize = 5.25, bins = 15 15 15 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) pair lj/class2/coul/long, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d/newton bin: standard (2) fix bond/react, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 81.11 | 81.13 | 81.15 Mbytes Step Temp Press Density f_myrxns[1] f_myrxns[2] 0 800 3666.3948 0.80366765 0 0 50 673.95238 -9670.9169 0.80366765 31 0 100 693.69241 -4696.4359 0.80366765 57 22 150 715.43654 -14742.205 0.80366765 77 50 200 721.1906 -1411.4303 0.80366765 84 66 Loop time of 56.2311 on 4 procs for 200 steps with 35200 atoms Performance: 0.307 ns/day, 78.099 hours/ns, 3.557 timesteps/s 99.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.86 | 14.034 | 14.406 | 5.8 | 24.96 Bond | 5.5592 | 5.5952 | 5.6492 | 1.4 | 9.95 Kspace | 2.3969 | 2.7523 | 2.9203 | 12.5 | 4.89 Neigh | 27.265 | 27.268 | 27.271 | 0.0 | 48.49 Comm | 0.75523 | 0.77355 | 0.79381 | 1.7 | 1.38 Output | 0.00051904 | 0.0007363 | 0.0013669 | 0.0 | 0.00 Modify | 5.7629 | 5.7634 | 5.7641 | 0.0 | 10.25 Other | | 0.04441 | | | 0.08 Nlocal: 8800 ave 8912 max 8666 min Histogram: 1 0 0 1 0 0 0 0 1 1 Nghost: 18358.8 ave 18432 max 18189 min Histogram: 1 0 0 0 0 0 0 0 1 2 Neighs: 1.73197e+06 ave 1.77209e+06 max 1.68475e+06 min Histogram: 1 0 1 0 0 0 0 0 0 2 Total # of neighbors = 6927873 Ave neighs/atom = 196.815 Ave special neighs/atom = 9.83489 Neighbor list builds = 200 Dangerous builds = 0 # write_restart restart_longrun # write_data restart_longrun.data Total wall time: 0:00:57
examples/USER/misc/bond_react/tiny_nylon/infromdata.class2→examples/USER/misc/bond_react/tiny_nylon/in.tiny_nylon +1 −1 Original line number Diff line number Diff line Loading @@ -7,7 +7,7 @@ boundary p p p atom_style full kspace_style pppm 1.0e-2 # actually, this appears required to make LAMMPS to check 1-3 neighbors kspace_style pppm 1.0e-4 pair_style lj/class2/coul/long 8.5 Loading
examples/USER/misc/bond_react/tiny_nylon/log.20Apr18.tiny_nylon.g++.1 0 → 100644 +365 −0 File added.Preview size limit exceeded, changes collapsed. Show changes
