Loading doc/src/Manual.txt +2 −2 Original line number Diff line number Diff line <!-- HTML_ONLY --> <HEAD> <TITLE>LAMMPS Users Manual</TITLE> <META NAME="docnumber" CONTENT="22 Feb 2018 version"> <META NAME="docnumber" CONTENT="8 Mar 2018 version"> <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories"> <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation. This software and manual is distributed under the GNU General Public License."> </HEAD> Loading @@ -21,7 +21,7 @@ <H1></H1> LAMMPS Documentation :c,h3 22 Feb 2018 version :c,h4 8 Mar 2018 version :c,h4 Version info: :h4 Loading doc/src/pair_meam.txt +19 −2 Original line number Diff line number Diff line Loading @@ -77,7 +77,7 @@ See the "pair_coeff"_pair_coeff.html doc page for alternate ways to specify the path for the potential files. As an example, the potentials/library.meam file has generic MEAM settings for a variety of elements. The potentials/sic.meam file has settings for a variety of elements. The potentials/SiC.meam file has specific parameter settings for a Si and C alloy system. If your LAMMPS simulation has 4 atoms types and you want the 1st 3 to be Si, and the 4th to be C, you would use the following pair_coeff command: Loading Loading @@ -105,6 +105,15 @@ This can be used when a {meam} potential is used as part of the {hybrid} pair style. The NULL values are placeholders for atom types that will be used with other potentials. NOTE: If the 2nd filename is NULL, the element names between the two filenames can appear in any order, e.g. "Si C" or "C Si" in the example above. However, if the 2nd filename is not NULL (as in the example above), it contains settings that are Fortran-indexed for the elements that preceed it. Thus you need to insure you list the elements between the filenames in an order consistent with how the values in the 2nd filename are indexed. See details below on the syntax for settings in the 2nd file. The MEAM library file provided with LAMMPS has the name potentials/library.meam. It is the "meamf" file used by other MD codes. Aside from blank and comment lines (start with #) which can Loading Loading @@ -164,7 +173,15 @@ keyword(I) = value keyword(I,J) = value keyword(I,J,K) = value :pre The recognized keywords are as follows: The indices I, J, K correspond to the elements selected from the MEAM library file numbered in the order of how those elements were selected starting from 1. Thus for the example given below pair_coeff * * library.meam Si C sic.meam Si Si Si C :pre an index of 1 would refer to Si and an index of 2 to C. The recognized keywords for the parameter file are as follows: Ec, alpha, rho0, delta, lattce, attrac, repuls, nn2, Cmin, Cmax, rc, delr, augt1, gsmooth_factor, re Loading examples/reax/AB/log.5Oct16.AB.g++.1→examples/reax/AB/log.8Mar18.AB.g++.1 +29 −18 Original line number Diff line number Diff line LAMMPS (5 Oct 2016) LAMMPS (8 Mar 2018) using 1 OpenMP thread(s) per MPI task # REAX potential for Nitroamines system # ..... Loading Loading @@ -28,43 +29,53 @@ timestep 0.25 run 3000 Neighbor list info ... 2 neighbor list requests update every 10 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6 -> bins = 5 5 5 Memory usage per processor = 18.4119 Mbytes binsize = 6, bins = 5 5 5 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 19.3 | 19.3 | 19.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8505.1816 0 -8505.1816 -673.36566 3000 499.30579 -8405.1387 0 -8251.8401 -94.844317 Loop time of 12.5114 on 1 procs for 3000 steps with 104 atoms 3000 478.18595 -8398.4168 0 -8251.6025 1452.6935 Loop time of 14.3573 on 1 procs for 3000 steps with 104 atoms Performance: 5.179 ns/day, 4.634 hours/ns, 239.782 timesteps/s 99.3% CPU use with 1 MPI tasks x no OpenMP threads Performance: 4.513 ns/day, 5.318 hours/ns, 208.952 timesteps/s 96.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.137 | 11.137 | 11.137 | 0.0 | 89.01 Neigh | 0.29816 | 0.29816 | 0.29816 | 0.0 | 2.38 Comm | 0.016993 | 0.016993 | 0.016993 | 0.0 | 0.14 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 1.0552 | 1.0552 | 1.0552 | 0.0 | 8.43 Other | | 0.004142 | | | 0.03 Pair | 12.709 | 12.709 | 12.709 | 0.0 | 88.52 Neigh | 0.36804 | 0.36804 | 0.36804 | 0.0 | 2.56 Comm | 0.022419 | 0.022419 | 0.022419 | 0.0 | 0.16 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 1.2513 | 1.2513 | 1.2513 | 0.0 | 8.72 Other | | 0.006263 | | | 0.04 Nlocal: 104 ave 104 max 104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 694 ave 694 max 694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2927 ave 2927 max 2927 min Neighs: 2866 ave 2866 max 2866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2927 Ave neighs/atom = 28.1442 Total # of neighbors = 2866 Ave neighs/atom = 27.5577 Neighbor list builds = 300 Dangerous builds not checked Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:12 Total wall time: 0:00:14 examples/reax/AB/log.5Oct16.AB.g++.4→examples/reax/AB/log.8Mar18.AB.g++.4 +81 −0 Original line number Diff line number Diff line LAMMPS (5 Oct 2016) LAMMPS (8 Mar 2018) using 1 OpenMP thread(s) per MPI task # REAX potential for Nitroamines system # ..... Loading Loading @@ -28,43 +29,53 @@ timestep 0.25 run 3000 Neighbor list info ... 2 neighbor list requests update every 10 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6 -> bins = 5 5 5 Memory usage per processor = 12.622 Mbytes binsize = 6, bins = 5 5 5 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 12.38 | 13.22 | 13.64 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8505.1816 0 -8505.1816 -673.36566 3000 496.56561 -8405.3755 0 -8252.9182 472.58916 Loop time of 7.23109 on 4 procs for 3000 steps with 104 atoms 3000 555.17702 -8426.5541 0 -8256.1017 219.26856 Loop time of 9.03521 on 4 procs for 3000 steps with 104 atoms Performance: 8.961 ns/day, 2.678 hours/ns, 414.875 timesteps/s 99.4% CPU use with 4 MPI tasks x no OpenMP threads Performance: 7.172 ns/day, 3.346 hours/ns, 332.034 timesteps/s 94.6% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.705 | 5.7262 | 5.7504 | 0.7 | 79.19 Neigh | 0.14367 | 0.15976 | 0.16805 | 2.4 | 2.21 Comm | 0.053353 | 0.077311 | 0.097821 | 5.7 | 1.07 Output | 1.812e-05 | 1.9848e-05 | 2.408e-05 | 0.1 | 0.00 Modify | 1.2559 | 1.2647 | 1.2818 | 0.9 | 17.49 Other | | 0.003126 | | | 0.04 Pair | 7.0347 | 7.0652 | 7.1049 | 1.0 | 78.20 Neigh | 0.18481 | 0.20727 | 0.22108 | 3.0 | 2.29 Comm | 0.075175 | 0.11496 | 0.14517 | 7.4 | 1.27 Output | 2.2888e-05 | 2.569e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 1.6286 | 1.6421 | 1.6649 | 1.1 | 18.17 Other | | 0.005646 | | | 0.06 Nlocal: 26 ave 35 max 13 min Histogram: 1 0 0 0 0 1 0 0 1 1 Nghost: 421 ave 450 max 377 min Nghost: 420.25 ave 454 max 370 min Histogram: 1 0 0 0 0 1 0 0 1 1 Neighs: 847.25 ave 1149 max 444 min Neighs: 862.5 ave 1178 max 444 min Histogram: 1 0 0 0 1 0 0 0 1 1 Total # of neighbors = 3389 Ave neighs/atom = 32.5865 Total # of neighbors = 3450 Ave neighs/atom = 33.1731 Neighbor list builds = 300 Dangerous builds not checked Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:07 Total wall time: 0:00:09 examples/reax/AuO/log.5Oct16.AuO.g++.1→examples/reax/AuO/log.8Mar18.AuO.g++.1 +26 −15 Original line number Diff line number Diff line LAMMPS (5 Oct 2016) LAMMPS (8 Mar 2018) using 1 OpenMP thread(s) per MPI task # REAX potential for AuO system # ..... Loading Loading @@ -28,30 +29,40 @@ timestep 0.25 run 100 Neighbor list info ... 2 neighbor list requests update every 10 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6 -> bins = 5 4 5 Memory usage per processor = 144.382 Mbytes binsize = 6, bins = 5 4 5 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 157.6 | 157.6 | 157.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -72201.743 0 -72201.743 -166.1947 100 69.043346 -72076.31 0 -71878.943 22702.308 Loop time of 17.7559 on 1 procs for 100 steps with 960 atoms 0 0 -72201.743 0 -72201.743 -166.19482 100 69.043331 -72076.309 0 -71878.942 22702.89 Loop time of 18.4369 on 1 procs for 100 steps with 960 atoms Performance: 0.122 ns/day, 197.288 hours/ns, 5.632 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads Performance: 0.117 ns/day, 204.854 hours/ns, 5.424 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.102 | 15.102 | 15.102 | 0.0 | 85.05 Neigh | 0.49358 | 0.49358 | 0.49358 | 0.0 | 2.78 Comm | 0.0067561 | 0.0067561 | 0.0067561 | 0.0 | 0.04 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 2.1525 | 2.1525 | 2.1525 | 0.0 | 12.12 Other | | 0.001267 | | | 0.01 Pair | 15.373 | 15.373 | 15.373 | 0.0 | 83.38 Neigh | 0.58774 | 0.58774 | 0.58774 | 0.0 | 3.19 Comm | 0.0079026 | 0.0079026 | 0.0079026 | 0.0 | 0.04 Output | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.00 Modify | 2.4665 | 2.4665 | 2.4665 | 0.0 | 13.38 Other | | 0.001366 | | | 0.01 Nlocal: 960 ave 960 max 960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Loading Loading
doc/src/Manual.txt +2 −2 Original line number Diff line number Diff line <!-- HTML_ONLY --> <HEAD> <TITLE>LAMMPS Users Manual</TITLE> <META NAME="docnumber" CONTENT="22 Feb 2018 version"> <META NAME="docnumber" CONTENT="8 Mar 2018 version"> <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories"> <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation. This software and manual is distributed under the GNU General Public License."> </HEAD> Loading @@ -21,7 +21,7 @@ <H1></H1> LAMMPS Documentation :c,h3 22 Feb 2018 version :c,h4 8 Mar 2018 version :c,h4 Version info: :h4 Loading
doc/src/pair_meam.txt +19 −2 Original line number Diff line number Diff line Loading @@ -77,7 +77,7 @@ See the "pair_coeff"_pair_coeff.html doc page for alternate ways to specify the path for the potential files. As an example, the potentials/library.meam file has generic MEAM settings for a variety of elements. The potentials/sic.meam file has settings for a variety of elements. The potentials/SiC.meam file has specific parameter settings for a Si and C alloy system. If your LAMMPS simulation has 4 atoms types and you want the 1st 3 to be Si, and the 4th to be C, you would use the following pair_coeff command: Loading Loading @@ -105,6 +105,15 @@ This can be used when a {meam} potential is used as part of the {hybrid} pair style. The NULL values are placeholders for atom types that will be used with other potentials. NOTE: If the 2nd filename is NULL, the element names between the two filenames can appear in any order, e.g. "Si C" or "C Si" in the example above. However, if the 2nd filename is not NULL (as in the example above), it contains settings that are Fortran-indexed for the elements that preceed it. Thus you need to insure you list the elements between the filenames in an order consistent with how the values in the 2nd filename are indexed. See details below on the syntax for settings in the 2nd file. The MEAM library file provided with LAMMPS has the name potentials/library.meam. It is the "meamf" file used by other MD codes. Aside from blank and comment lines (start with #) which can Loading Loading @@ -164,7 +173,15 @@ keyword(I) = value keyword(I,J) = value keyword(I,J,K) = value :pre The recognized keywords are as follows: The indices I, J, K correspond to the elements selected from the MEAM library file numbered in the order of how those elements were selected starting from 1. Thus for the example given below pair_coeff * * library.meam Si C sic.meam Si Si Si C :pre an index of 1 would refer to Si and an index of 2 to C. The recognized keywords for the parameter file are as follows: Ec, alpha, rho0, delta, lattce, attrac, repuls, nn2, Cmin, Cmax, rc, delr, augt1, gsmooth_factor, re Loading
examples/reax/AB/log.5Oct16.AB.g++.1→examples/reax/AB/log.8Mar18.AB.g++.1 +29 −18 Original line number Diff line number Diff line LAMMPS (5 Oct 2016) LAMMPS (8 Mar 2018) using 1 OpenMP thread(s) per MPI task # REAX potential for Nitroamines system # ..... Loading Loading @@ -28,43 +29,53 @@ timestep 0.25 run 3000 Neighbor list info ... 2 neighbor list requests update every 10 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6 -> bins = 5 5 5 Memory usage per processor = 18.4119 Mbytes binsize = 6, bins = 5 5 5 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 19.3 | 19.3 | 19.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8505.1816 0 -8505.1816 -673.36566 3000 499.30579 -8405.1387 0 -8251.8401 -94.844317 Loop time of 12.5114 on 1 procs for 3000 steps with 104 atoms 3000 478.18595 -8398.4168 0 -8251.6025 1452.6935 Loop time of 14.3573 on 1 procs for 3000 steps with 104 atoms Performance: 5.179 ns/day, 4.634 hours/ns, 239.782 timesteps/s 99.3% CPU use with 1 MPI tasks x no OpenMP threads Performance: 4.513 ns/day, 5.318 hours/ns, 208.952 timesteps/s 96.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.137 | 11.137 | 11.137 | 0.0 | 89.01 Neigh | 0.29816 | 0.29816 | 0.29816 | 0.0 | 2.38 Comm | 0.016993 | 0.016993 | 0.016993 | 0.0 | 0.14 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 1.0552 | 1.0552 | 1.0552 | 0.0 | 8.43 Other | | 0.004142 | | | 0.03 Pair | 12.709 | 12.709 | 12.709 | 0.0 | 88.52 Neigh | 0.36804 | 0.36804 | 0.36804 | 0.0 | 2.56 Comm | 0.022419 | 0.022419 | 0.022419 | 0.0 | 0.16 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 1.2513 | 1.2513 | 1.2513 | 0.0 | 8.72 Other | | 0.006263 | | | 0.04 Nlocal: 104 ave 104 max 104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 694 ave 694 max 694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2927 ave 2927 max 2927 min Neighs: 2866 ave 2866 max 2866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2927 Ave neighs/atom = 28.1442 Total # of neighbors = 2866 Ave neighs/atom = 27.5577 Neighbor list builds = 300 Dangerous builds not checked Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:12 Total wall time: 0:00:14
examples/reax/AB/log.5Oct16.AB.g++.4→examples/reax/AB/log.8Mar18.AB.g++.4 +81 −0 Original line number Diff line number Diff line LAMMPS (5 Oct 2016) LAMMPS (8 Mar 2018) using 1 OpenMP thread(s) per MPI task # REAX potential for Nitroamines system # ..... Loading Loading @@ -28,43 +29,53 @@ timestep 0.25 run 3000 Neighbor list info ... 2 neighbor list requests update every 10 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6 -> bins = 5 5 5 Memory usage per processor = 12.622 Mbytes binsize = 6, bins = 5 5 5 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 12.38 | 13.22 | 13.64 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8505.1816 0 -8505.1816 -673.36566 3000 496.56561 -8405.3755 0 -8252.9182 472.58916 Loop time of 7.23109 on 4 procs for 3000 steps with 104 atoms 3000 555.17702 -8426.5541 0 -8256.1017 219.26856 Loop time of 9.03521 on 4 procs for 3000 steps with 104 atoms Performance: 8.961 ns/day, 2.678 hours/ns, 414.875 timesteps/s 99.4% CPU use with 4 MPI tasks x no OpenMP threads Performance: 7.172 ns/day, 3.346 hours/ns, 332.034 timesteps/s 94.6% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.705 | 5.7262 | 5.7504 | 0.7 | 79.19 Neigh | 0.14367 | 0.15976 | 0.16805 | 2.4 | 2.21 Comm | 0.053353 | 0.077311 | 0.097821 | 5.7 | 1.07 Output | 1.812e-05 | 1.9848e-05 | 2.408e-05 | 0.1 | 0.00 Modify | 1.2559 | 1.2647 | 1.2818 | 0.9 | 17.49 Other | | 0.003126 | | | 0.04 Pair | 7.0347 | 7.0652 | 7.1049 | 1.0 | 78.20 Neigh | 0.18481 | 0.20727 | 0.22108 | 3.0 | 2.29 Comm | 0.075175 | 0.11496 | 0.14517 | 7.4 | 1.27 Output | 2.2888e-05 | 2.569e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 1.6286 | 1.6421 | 1.6649 | 1.1 | 18.17 Other | | 0.005646 | | | 0.06 Nlocal: 26 ave 35 max 13 min Histogram: 1 0 0 0 0 1 0 0 1 1 Nghost: 421 ave 450 max 377 min Nghost: 420.25 ave 454 max 370 min Histogram: 1 0 0 0 0 1 0 0 1 1 Neighs: 847.25 ave 1149 max 444 min Neighs: 862.5 ave 1178 max 444 min Histogram: 1 0 0 0 1 0 0 0 1 1 Total # of neighbors = 3389 Ave neighs/atom = 32.5865 Total # of neighbors = 3450 Ave neighs/atom = 33.1731 Neighbor list builds = 300 Dangerous builds not checked Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:07 Total wall time: 0:00:09
examples/reax/AuO/log.5Oct16.AuO.g++.1→examples/reax/AuO/log.8Mar18.AuO.g++.1 +26 −15 Original line number Diff line number Diff line LAMMPS (5 Oct 2016) LAMMPS (8 Mar 2018) using 1 OpenMP thread(s) per MPI task # REAX potential for AuO system # ..... Loading Loading @@ -28,30 +29,40 @@ timestep 0.25 run 100 Neighbor list info ... 2 neighbor list requests update every 10 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6 -> bins = 5 4 5 Memory usage per processor = 144.382 Mbytes binsize = 6, bins = 5 4 5 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 157.6 | 157.6 | 157.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -72201.743 0 -72201.743 -166.1947 100 69.043346 -72076.31 0 -71878.943 22702.308 Loop time of 17.7559 on 1 procs for 100 steps with 960 atoms 0 0 -72201.743 0 -72201.743 -166.19482 100 69.043331 -72076.309 0 -71878.942 22702.89 Loop time of 18.4369 on 1 procs for 100 steps with 960 atoms Performance: 0.122 ns/day, 197.288 hours/ns, 5.632 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads Performance: 0.117 ns/day, 204.854 hours/ns, 5.424 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.102 | 15.102 | 15.102 | 0.0 | 85.05 Neigh | 0.49358 | 0.49358 | 0.49358 | 0.0 | 2.78 Comm | 0.0067561 | 0.0067561 | 0.0067561 | 0.0 | 0.04 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 2.1525 | 2.1525 | 2.1525 | 0.0 | 12.12 Other | | 0.001267 | | | 0.01 Pair | 15.373 | 15.373 | 15.373 | 0.0 | 83.38 Neigh | 0.58774 | 0.58774 | 0.58774 | 0.0 | 3.19 Comm | 0.0079026 | 0.0079026 | 0.0079026 | 0.0 | 0.04 Output | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.00 Modify | 2.4665 | 2.4665 | 2.4665 | 0.0 | 13.38 Other | | 0.001366 | | | 0.01 Nlocal: 960 ave 960 max 960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Loading
