Loading examples/USER/misc/entropy/log.entropy +10 −10 Original line number Diff line number Diff line Loading @@ -90,21 +90,21 @@ Step Temp E_pair E_mol TotEng Press Volume 0 346.29871 -4285.222 0 -4101.9191 594.65353 165399.75 500 359.33758 -4285.247 0 -4095.0423 471.98587 165847.18 1000 348.99659 -4276.2274 0 -4091.4964 149.27188 166966.18 Loop time of 5.36291 on 4 procs for 1000 steps with 4096 atoms Loop time of 5.3437 on 4 procs for 1000 steps with 4096 atoms Performance: 32.221 ns/day, 0.745 hours/ns, 186.466 timesteps/s 99.9% CPU use with 4 MPI tasks x no OpenMP threads Performance: 32.337 ns/day, 0.742 hours/ns, 187.136 timesteps/s 99.8% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1944 | 4.2946 | 4.437 | 4.5 | 80.08 Bond | 0.0002267 | 0.00025637 | 0.00029458 | 0.0 | 0.00 Neigh | 0.43028 | 0.43502 | 0.44292 | 0.7 | 8.11 Comm | 0.053663 | 0.20256 | 0.30119 | 21.2 | 3.78 Output | 0.34876 | 0.34877 | 0.34878 | 0.0 | 6.50 Modify | 0.066335 | 0.067822 | 0.069094 | 0.4 | 1.26 Other | | 0.01392 | | | 0.26 Pair | 4.2832 | 4.3257 | 4.3839 | 1.8 | 80.95 Bond | 0.00018309 | 0.00019825 | 0.00021418 | 0.0 | 0.00 Neigh | 0.42195 | 0.42512 | 0.42739 | 0.3 | 7.96 Comm | 0.051679 | 0.1101 | 0.14916 | 10.8 | 2.06 Output | 0.40909 | 0.4091 | 0.40911 | 0.0 | 7.66 Modify | 0.060869 | 0.061921 | 0.06327 | 0.4 | 1.16 Other | | 0.01161 | | | 0.22 Nlocal: 1024 ave 1040 max 1001 min Histogram: 1 0 0 0 0 0 2 0 0 1 Loading src/USER-MISC/compute_entropy_atom.cpp +2 −2 Original line number Diff line number Diff line Loading @@ -101,8 +101,8 @@ ComputeEntropyAtom(LAMMPS *lmp, int narg, char **arg) : maxneigh = 0; // Number of bins above and below the central one that will be // considered as affected by the gaussian kernel // 2 seems a good compromise between speed and good mollification deltabin = 2; // 3 seems a good compromise between speed and good mollification deltabin = 3; deltar = sigma; peratom_flag = 1; size_peratom_cols = 0; Loading Loading
examples/USER/misc/entropy/log.entropy +10 −10 Original line number Diff line number Diff line Loading @@ -90,21 +90,21 @@ Step Temp E_pair E_mol TotEng Press Volume 0 346.29871 -4285.222 0 -4101.9191 594.65353 165399.75 500 359.33758 -4285.247 0 -4095.0423 471.98587 165847.18 1000 348.99659 -4276.2274 0 -4091.4964 149.27188 166966.18 Loop time of 5.36291 on 4 procs for 1000 steps with 4096 atoms Loop time of 5.3437 on 4 procs for 1000 steps with 4096 atoms Performance: 32.221 ns/day, 0.745 hours/ns, 186.466 timesteps/s 99.9% CPU use with 4 MPI tasks x no OpenMP threads Performance: 32.337 ns/day, 0.742 hours/ns, 187.136 timesteps/s 99.8% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1944 | 4.2946 | 4.437 | 4.5 | 80.08 Bond | 0.0002267 | 0.00025637 | 0.00029458 | 0.0 | 0.00 Neigh | 0.43028 | 0.43502 | 0.44292 | 0.7 | 8.11 Comm | 0.053663 | 0.20256 | 0.30119 | 21.2 | 3.78 Output | 0.34876 | 0.34877 | 0.34878 | 0.0 | 6.50 Modify | 0.066335 | 0.067822 | 0.069094 | 0.4 | 1.26 Other | | 0.01392 | | | 0.26 Pair | 4.2832 | 4.3257 | 4.3839 | 1.8 | 80.95 Bond | 0.00018309 | 0.00019825 | 0.00021418 | 0.0 | 0.00 Neigh | 0.42195 | 0.42512 | 0.42739 | 0.3 | 7.96 Comm | 0.051679 | 0.1101 | 0.14916 | 10.8 | 2.06 Output | 0.40909 | 0.4091 | 0.40911 | 0.0 | 7.66 Modify | 0.060869 | 0.061921 | 0.06327 | 0.4 | 1.16 Other | | 0.01161 | | | 0.22 Nlocal: 1024 ave 1040 max 1001 min Histogram: 1 0 0 0 0 0 2 0 0 1 Loading
src/USER-MISC/compute_entropy_atom.cpp +2 −2 Original line number Diff line number Diff line Loading @@ -101,8 +101,8 @@ ComputeEntropyAtom(LAMMPS *lmp, int narg, char **arg) : maxneigh = 0; // Number of bins above and below the central one that will be // considered as affected by the gaussian kernel // 2 seems a good compromise between speed and good mollification deltabin = 2; // 3 seems a good compromise between speed and good mollification deltabin = 3; deltar = sigma; peratom_flag = 1; size_peratom_cols = 0; Loading
