Loading examples/USER/quip/in.gap +1 −1 Original line number Diff line number Diff line Loading @@ -17,6 +17,6 @@ fix 1 all nve thermo 10 timestep 0.001 dump 1 all custom 10 dump.gap id fx fy fz #dump 1 all custom 10 dump.gap id fx fy fz run 40 examples/USER/quip/in.molecular +1 −2 Original line number Diff line number Diff line units metal atom_style full boundary p p p processors 1 1 1 timestep 0.0001 # 0.1 fs read_data methane-box-8.data Loading @@ -28,7 +27,7 @@ pair_modify pair lj/cut special lj/coul 0.0 0.0 0.0 # Intramolecular # Tell QUIP to pretend this is silane (which is covered by the parameter file) pair_coeff * * quip ip.parms.SW.xml "IP SW" 14 1 pair_coeff * * quip sw_example.xml "IP SW" 14 1 bond_style none angle_style none Loading examples/USER/quip/in.sw +3 −2 Original line number Diff line number Diff line Loading @@ -10,6 +10,7 @@ read_data data_sw pair_style quip pair_coeff * * sw_example.xml "IP SW" 14 velocity all create 10.0 355311 neighbor 0.3 bin neigh_modify delay 10 Loading @@ -17,6 +18,6 @@ fix 1 all nve thermo 10 timestep 0.001 dump 1 all custom 10 dump.sw id fx fy fz #dump 1 all custom 10 dump.sw id fx fy fz run 1 run 100 examples/USER/quip/log.24Jul17.molecular.g++.1 0 → 100644 +130 −0 Original line number Diff line number Diff line LAMMPS (24 Jul 2017) using 1 OpenMP thread(s) per MPI task units metal atom_style full boundary p p p timestep 0.0001 # 0.1 fs read_data methane-box-8.data orthogonal box = (-0.499095 -0.270629 0.131683) to (8.4109 8.63937 9.04168) 1 by 1 by 1 MPI processor grid reading atoms ... 40 atoms scanning bonds ... 4 = max bonds/atom scanning angles ... 6 = max angles/atom reading bonds ... 32 bonds reading angles ... 48 angles 4 = max # of 1-2 neighbors 3 = max # of 1-3 neighbors 3 = max # of 1-4 neighbors 4 = max # of special neighbors # DISCLAIMER: This potential mixes parameters from methane and silane # potentials and is NOT intended to be a realistic representation of either # system. It is meant to demonstrate the use of hybrid QUIP/LAMMPS potentials, # including the use of separate 'special_bonds' settings. pair_style hybrid/overlay lj/cut 8.0 quip # exclusion setting for quip; cannot be exactly 1.0 1.0 1.0, # since that would not flag 1-2, 1-3, and 1-4 pairs in lj/cut special_bonds lj/coul 0.999999999 0.999999999 0.999999999 4 = max # of 1-2 neighbors 3 = max # of 1-3 neighbors 3 = max # of 1-4 neighbors 4 = max # of special neighbors # Intermolecular: OPLS (JACS 118 (45), p. 11225 (1996)) # Coulomb interactions ommitted for simplicity pair_coeff 1 1 lj/cut 0.0028619844 3.5 # CT pair_coeff 2 2 lj/cut 0.0013009018 2.5 # HC pair_coeff 1 2 lj/cut 0.0019295487 2.95 pair_modify shift no # change exclusion settings for lj/cut only: exclude bonded pairs pair_modify pair lj/cut special lj/coul 0.0 0.0 0.0 # Intramolecular # Tell QUIP to pretend this is silane (which is covered by the parameter file) pair_coeff * * quip sw_example.xml "IP SW" 14 1 bond_style none angle_style none fix 1 all nve # Include diagnostics that allow us to compare to a pure QUIP run compute equip all pair quip compute evdw all pair lj/cut compute vir all pressure NULL virial thermo_style custom step epair ke etotal temp press c_vir c_evdw c_equip thermo 1 # dump 1 all custom 1 dump.molecular id type x y z fx fy fz # dump_modify 1 sort id run 10 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair lj/cut, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (2) pair quip, perpetual attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.288 | 8.288 | 8.288 Mbytes Step E_pair KinEng TotEng Temp Press c_vir c_evdw c_equip 0 -5.3530213 0 -5.3530213 0 518847.56 518847.56 -0.10904079 -5.2439805 1 -5.9384459 0.58384822 -5.3545977 115.81657 517370.5 516488.87 -0.10783656 -5.8306093 2 -7.669616 2.3104051 -5.3592109 458.30954 512986.36 509497.58 -0.10422283 -7.5653932 3 -10.473314 5.1069211 -5.3663924 1013.0477 505833.04 498121.43 -0.098049469 -10.375264 4 -14.234705 8.859182 -5.3755227 1757.3747 496127.44 482749.79 -0.089147485 -14.145557 5 -18.806851 13.420941 -5.3859098 2662.28 484148.76 463882.72 -0.077305196 -18.729546 6 -24.021727 18.625147 -5.3965797 3694.6259 470219.95 442095.39 -0.06194509 -23.959782 7 -29.702647 24.295529 -5.4071176 4819.446 454683.57 417996.56 -0.042859727 -29.659787 8 -35.67405 30.257258 -5.4167913 6002.0599 437887.03 392197.62 -0.019248651 -35.654801 9 -41.771047 36.345757 -5.4252893 7209.8209 420163.51 365280.27 0.0096063065 -41.780653 10 -47.845522 42.413161 -5.4323614 8413.3973 401821.91 337776.7 0.044743702 -47.890266 Loop time of 0.0537777 on 1 procs for 10 steps with 40 atoms Performance: 1.607 ns/day, 14.938 hours/ns, 185.951 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053478 | 0.053478 | 0.053478 | 0.0 | 99.44 Bond | 1.9073e-06 | 1.9073e-06 | 1.9073e-06 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.14 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.34 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Other | | 2.122e-05 | | | 0.04 Nlocal: 40 ave 40 max 40 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1175 ave 1175 max 1175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9536 ave 9536 max 9536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9536 Ave neighs/atom = 238.4 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00 examples/USER/quip/log.24Jul17.molecular.g++.4 0 → 100644 +130 −0 Original line number Diff line number Diff line LAMMPS (24 Jul 2017) using 1 OpenMP thread(s) per MPI task units metal atom_style full boundary p p p timestep 0.0001 # 0.1 fs read_data methane-box-8.data orthogonal box = (-0.499095 -0.270629 0.131683) to (8.4109 8.63937 9.04168) 1 by 2 by 2 MPI processor grid reading atoms ... 40 atoms scanning bonds ... 4 = max bonds/atom scanning angles ... 6 = max angles/atom reading bonds ... 32 bonds reading angles ... 48 angles 4 = max # of 1-2 neighbors 3 = max # of 1-3 neighbors 3 = max # of 1-4 neighbors 4 = max # of special neighbors # DISCLAIMER: This potential mixes parameters from methane and silane # potentials and is NOT intended to be a realistic representation of either # system. It is meant to demonstrate the use of hybrid QUIP/LAMMPS potentials, # including the use of separate 'special_bonds' settings. pair_style hybrid/overlay lj/cut 8.0 quip # exclusion setting for quip; cannot be exactly 1.0 1.0 1.0, # since that would not flag 1-2, 1-3, and 1-4 pairs in lj/cut special_bonds lj/coul 0.999999999 0.999999999 0.999999999 4 = max # of 1-2 neighbors 3 = max # of 1-3 neighbors 3 = max # of 1-4 neighbors 4 = max # of special neighbors # Intermolecular: OPLS (JACS 118 (45), p. 11225 (1996)) # Coulomb interactions ommitted for simplicity pair_coeff 1 1 lj/cut 0.0028619844 3.5 # CT pair_coeff 2 2 lj/cut 0.0013009018 2.5 # HC pair_coeff 1 2 lj/cut 0.0019295487 2.95 pair_modify shift no # change exclusion settings for lj/cut only: exclude bonded pairs pair_modify pair lj/cut special lj/coul 0.0 0.0 0.0 # Intramolecular # Tell QUIP to pretend this is silane (which is covered by the parameter file) pair_coeff * * quip sw_example.xml "IP SW" 14 1 bond_style none angle_style none fix 1 all nve # Include diagnostics that allow us to compare to a pure QUIP run compute equip all pair quip compute evdw all pair lj/cut compute vir all pressure NULL virial thermo_style custom step epair ke etotal temp press c_vir c_evdw c_equip thermo 1 # dump 1 all custom 1 dump.molecular id type x y z fx fy fz # dump_modify 1 sort id run 10 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair lj/cut, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (2) pair quip, perpetual attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.26 | 8.386 | 8.762 Mbytes Step E_pair KinEng TotEng Temp Press c_vir c_evdw c_equip 0 -5.3530213 0 -5.3530213 0 518847.56 518847.56 -0.10904079 -5.2439805 1 -5.9384459 0.58384822 -5.3545977 115.81657 517370.5 516488.87 -0.10783656 -5.8306093 2 -7.669616 2.3104051 -5.3592109 458.30954 512986.36 509497.58 -0.10422283 -7.5653932 3 -10.473314 5.1069211 -5.3663924 1013.0477 505833.04 498121.43 -0.098049469 -10.375264 4 -14.234705 8.859182 -5.3755227 1757.3747 496127.44 482749.79 -0.089147485 -14.145557 5 -18.806851 13.420941 -5.3859098 2662.28 484148.76 463882.72 -0.077305196 -18.729546 6 -24.021727 18.625147 -5.3965797 3694.6259 470219.95 442095.39 -0.06194509 -23.959782 7 -29.702647 24.295529 -5.4071176 4819.446 454683.57 417996.56 -0.042859727 -29.659787 8 -35.67405 30.257258 -5.4167913 6002.0599 437887.03 392197.62 -0.019248651 -35.654801 9 -41.771047 36.345757 -5.4252893 7209.8209 420163.51 365280.27 0.0096063065 -41.780653 10 -47.845522 42.413161 -5.4323614 8413.3973 401821.91 337776.7 0.044743702 -47.890266 Loop time of 0.0506847 on 4 procs for 10 steps with 40 atoms Performance: 1.705 ns/day, 14.079 hours/ns, 197.298 timesteps/s 94.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04216 | 0.045656 | 0.049349 | 1.2 | 90.08 Bond | 1.9073e-06 | 2.4438e-06 | 2.861e-06 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00068545 | 0.004438 | 0.0079191 | 3.9 | 8.76 Output | 0.00048304 | 0.00053334 | 0.00060964 | 0.0 | 1.05 Modify | 1.1444e-05 | 1.4424e-05 | 1.9312e-05 | 0.0 | 0.03 Other | | 4.047e-05 | | | 0.08 Nlocal: 10 ave 15 max 6 min Histogram: 1 0 0 1 1 0 0 0 0 1 Nghost: 878 ave 948 max 812 min Histogram: 1 0 1 0 0 0 1 0 0 1 Neighs: 1192 ave 1764 max 731 min Histogram: 1 0 0 1 1 0 0 0 0 1 FullNghs: 2384 ave 3527 max 1439 min Histogram: 1 0 0 1 1 0 0 0 0 1 Total # of neighbors = 9536 Ave neighs/atom = 238.4 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00 Loading
examples/USER/quip/in.gap +1 −1 Original line number Diff line number Diff line Loading @@ -17,6 +17,6 @@ fix 1 all nve thermo 10 timestep 0.001 dump 1 all custom 10 dump.gap id fx fy fz #dump 1 all custom 10 dump.gap id fx fy fz run 40
examples/USER/quip/in.molecular +1 −2 Original line number Diff line number Diff line units metal atom_style full boundary p p p processors 1 1 1 timestep 0.0001 # 0.1 fs read_data methane-box-8.data Loading @@ -28,7 +27,7 @@ pair_modify pair lj/cut special lj/coul 0.0 0.0 0.0 # Intramolecular # Tell QUIP to pretend this is silane (which is covered by the parameter file) pair_coeff * * quip ip.parms.SW.xml "IP SW" 14 1 pair_coeff * * quip sw_example.xml "IP SW" 14 1 bond_style none angle_style none Loading
examples/USER/quip/in.sw +3 −2 Original line number Diff line number Diff line Loading @@ -10,6 +10,7 @@ read_data data_sw pair_style quip pair_coeff * * sw_example.xml "IP SW" 14 velocity all create 10.0 355311 neighbor 0.3 bin neigh_modify delay 10 Loading @@ -17,6 +18,6 @@ fix 1 all nve thermo 10 timestep 0.001 dump 1 all custom 10 dump.sw id fx fy fz #dump 1 all custom 10 dump.sw id fx fy fz run 1 run 100
examples/USER/quip/log.24Jul17.molecular.g++.1 0 → 100644 +130 −0 Original line number Diff line number Diff line LAMMPS (24 Jul 2017) using 1 OpenMP thread(s) per MPI task units metal atom_style full boundary p p p timestep 0.0001 # 0.1 fs read_data methane-box-8.data orthogonal box = (-0.499095 -0.270629 0.131683) to (8.4109 8.63937 9.04168) 1 by 1 by 1 MPI processor grid reading atoms ... 40 atoms scanning bonds ... 4 = max bonds/atom scanning angles ... 6 = max angles/atom reading bonds ... 32 bonds reading angles ... 48 angles 4 = max # of 1-2 neighbors 3 = max # of 1-3 neighbors 3 = max # of 1-4 neighbors 4 = max # of special neighbors # DISCLAIMER: This potential mixes parameters from methane and silane # potentials and is NOT intended to be a realistic representation of either # system. It is meant to demonstrate the use of hybrid QUIP/LAMMPS potentials, # including the use of separate 'special_bonds' settings. pair_style hybrid/overlay lj/cut 8.0 quip # exclusion setting for quip; cannot be exactly 1.0 1.0 1.0, # since that would not flag 1-2, 1-3, and 1-4 pairs in lj/cut special_bonds lj/coul 0.999999999 0.999999999 0.999999999 4 = max # of 1-2 neighbors 3 = max # of 1-3 neighbors 3 = max # of 1-4 neighbors 4 = max # of special neighbors # Intermolecular: OPLS (JACS 118 (45), p. 11225 (1996)) # Coulomb interactions ommitted for simplicity pair_coeff 1 1 lj/cut 0.0028619844 3.5 # CT pair_coeff 2 2 lj/cut 0.0013009018 2.5 # HC pair_coeff 1 2 lj/cut 0.0019295487 2.95 pair_modify shift no # change exclusion settings for lj/cut only: exclude bonded pairs pair_modify pair lj/cut special lj/coul 0.0 0.0 0.0 # Intramolecular # Tell QUIP to pretend this is silane (which is covered by the parameter file) pair_coeff * * quip sw_example.xml "IP SW" 14 1 bond_style none angle_style none fix 1 all nve # Include diagnostics that allow us to compare to a pure QUIP run compute equip all pair quip compute evdw all pair lj/cut compute vir all pressure NULL virial thermo_style custom step epair ke etotal temp press c_vir c_evdw c_equip thermo 1 # dump 1 all custom 1 dump.molecular id type x y z fx fy fz # dump_modify 1 sort id run 10 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair lj/cut, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (2) pair quip, perpetual attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.288 | 8.288 | 8.288 Mbytes Step E_pair KinEng TotEng Temp Press c_vir c_evdw c_equip 0 -5.3530213 0 -5.3530213 0 518847.56 518847.56 -0.10904079 -5.2439805 1 -5.9384459 0.58384822 -5.3545977 115.81657 517370.5 516488.87 -0.10783656 -5.8306093 2 -7.669616 2.3104051 -5.3592109 458.30954 512986.36 509497.58 -0.10422283 -7.5653932 3 -10.473314 5.1069211 -5.3663924 1013.0477 505833.04 498121.43 -0.098049469 -10.375264 4 -14.234705 8.859182 -5.3755227 1757.3747 496127.44 482749.79 -0.089147485 -14.145557 5 -18.806851 13.420941 -5.3859098 2662.28 484148.76 463882.72 -0.077305196 -18.729546 6 -24.021727 18.625147 -5.3965797 3694.6259 470219.95 442095.39 -0.06194509 -23.959782 7 -29.702647 24.295529 -5.4071176 4819.446 454683.57 417996.56 -0.042859727 -29.659787 8 -35.67405 30.257258 -5.4167913 6002.0599 437887.03 392197.62 -0.019248651 -35.654801 9 -41.771047 36.345757 -5.4252893 7209.8209 420163.51 365280.27 0.0096063065 -41.780653 10 -47.845522 42.413161 -5.4323614 8413.3973 401821.91 337776.7 0.044743702 -47.890266 Loop time of 0.0537777 on 1 procs for 10 steps with 40 atoms Performance: 1.607 ns/day, 14.938 hours/ns, 185.951 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053478 | 0.053478 | 0.053478 | 0.0 | 99.44 Bond | 1.9073e-06 | 1.9073e-06 | 1.9073e-06 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.14 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.34 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Other | | 2.122e-05 | | | 0.04 Nlocal: 40 ave 40 max 40 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1175 ave 1175 max 1175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9536 ave 9536 max 9536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9536 Ave neighs/atom = 238.4 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00
examples/USER/quip/log.24Jul17.molecular.g++.4 0 → 100644 +130 −0 Original line number Diff line number Diff line LAMMPS (24 Jul 2017) using 1 OpenMP thread(s) per MPI task units metal atom_style full boundary p p p timestep 0.0001 # 0.1 fs read_data methane-box-8.data orthogonal box = (-0.499095 -0.270629 0.131683) to (8.4109 8.63937 9.04168) 1 by 2 by 2 MPI processor grid reading atoms ... 40 atoms scanning bonds ... 4 = max bonds/atom scanning angles ... 6 = max angles/atom reading bonds ... 32 bonds reading angles ... 48 angles 4 = max # of 1-2 neighbors 3 = max # of 1-3 neighbors 3 = max # of 1-4 neighbors 4 = max # of special neighbors # DISCLAIMER: This potential mixes parameters from methane and silane # potentials and is NOT intended to be a realistic representation of either # system. It is meant to demonstrate the use of hybrid QUIP/LAMMPS potentials, # including the use of separate 'special_bonds' settings. pair_style hybrid/overlay lj/cut 8.0 quip # exclusion setting for quip; cannot be exactly 1.0 1.0 1.0, # since that would not flag 1-2, 1-3, and 1-4 pairs in lj/cut special_bonds lj/coul 0.999999999 0.999999999 0.999999999 4 = max # of 1-2 neighbors 3 = max # of 1-3 neighbors 3 = max # of 1-4 neighbors 4 = max # of special neighbors # Intermolecular: OPLS (JACS 118 (45), p. 11225 (1996)) # Coulomb interactions ommitted for simplicity pair_coeff 1 1 lj/cut 0.0028619844 3.5 # CT pair_coeff 2 2 lj/cut 0.0013009018 2.5 # HC pair_coeff 1 2 lj/cut 0.0019295487 2.95 pair_modify shift no # change exclusion settings for lj/cut only: exclude bonded pairs pair_modify pair lj/cut special lj/coul 0.0 0.0 0.0 # Intramolecular # Tell QUIP to pretend this is silane (which is covered by the parameter file) pair_coeff * * quip sw_example.xml "IP SW" 14 1 bond_style none angle_style none fix 1 all nve # Include diagnostics that allow us to compare to a pure QUIP run compute equip all pair quip compute evdw all pair lj/cut compute vir all pressure NULL virial thermo_style custom step epair ke etotal temp press c_vir c_evdw c_equip thermo 1 # dump 1 all custom 1 dump.molecular id type x y z fx fy fz # dump_modify 1 sort id run 10 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair lj/cut, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (2) pair quip, perpetual attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.26 | 8.386 | 8.762 Mbytes Step E_pair KinEng TotEng Temp Press c_vir c_evdw c_equip 0 -5.3530213 0 -5.3530213 0 518847.56 518847.56 -0.10904079 -5.2439805 1 -5.9384459 0.58384822 -5.3545977 115.81657 517370.5 516488.87 -0.10783656 -5.8306093 2 -7.669616 2.3104051 -5.3592109 458.30954 512986.36 509497.58 -0.10422283 -7.5653932 3 -10.473314 5.1069211 -5.3663924 1013.0477 505833.04 498121.43 -0.098049469 -10.375264 4 -14.234705 8.859182 -5.3755227 1757.3747 496127.44 482749.79 -0.089147485 -14.145557 5 -18.806851 13.420941 -5.3859098 2662.28 484148.76 463882.72 -0.077305196 -18.729546 6 -24.021727 18.625147 -5.3965797 3694.6259 470219.95 442095.39 -0.06194509 -23.959782 7 -29.702647 24.295529 -5.4071176 4819.446 454683.57 417996.56 -0.042859727 -29.659787 8 -35.67405 30.257258 -5.4167913 6002.0599 437887.03 392197.62 -0.019248651 -35.654801 9 -41.771047 36.345757 -5.4252893 7209.8209 420163.51 365280.27 0.0096063065 -41.780653 10 -47.845522 42.413161 -5.4323614 8413.3973 401821.91 337776.7 0.044743702 -47.890266 Loop time of 0.0506847 on 4 procs for 10 steps with 40 atoms Performance: 1.705 ns/day, 14.079 hours/ns, 197.298 timesteps/s 94.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04216 | 0.045656 | 0.049349 | 1.2 | 90.08 Bond | 1.9073e-06 | 2.4438e-06 | 2.861e-06 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00068545 | 0.004438 | 0.0079191 | 3.9 | 8.76 Output | 0.00048304 | 0.00053334 | 0.00060964 | 0.0 | 1.05 Modify | 1.1444e-05 | 1.4424e-05 | 1.9312e-05 | 0.0 | 0.03 Other | | 4.047e-05 | | | 0.08 Nlocal: 10 ave 15 max 6 min Histogram: 1 0 0 1 1 0 0 0 0 1 Nghost: 878 ave 948 max 812 min Histogram: 1 0 1 0 0 0 1 0 0 1 Neighs: 1192 ave 1764 max 731 min Histogram: 1 0 0 1 1 0 0 0 0 1 FullNghs: 2384 ave 3527 max 1439 min Histogram: 1 0 0 1 1 0 0 0 0 1 Total # of neighbors = 9536 Ave neighs/atom = 238.4 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00
