diff --git a/examples/PACKAGES/pod/Ta/log.30Nov22.pod.g++.1 b/examples/PACKAGES/pod/Ta/log.30Nov22.pod.g++.1 index 922b392e27..148676c7de 100644 --- a/examples/PACKAGES/pod/Ta/log.30Nov22.pod.g++.1 +++ b/examples/PACKAGES/pod/Ta/log.30Nov22.pod.g++.1 @@ -34,7 +34,7 @@ Created orthogonal box = (0 0 0) to (13.264 13.264 13.264) create_atoms 1 box Created 128 atoms using lattice units in orthogonal box = (0 0 0) to (13.264 13.264 13.264) - create_atoms CPU = 0.007 seconds + create_atoms CPU = 0.000 seconds mass 1 180.88 @@ -99,31 +99,31 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 3.082 | 3.082 | 3.082 Mbytes Step Temp E_pair E_mol TotEng Press - 0 300 -11.841653 0 -11.803178 -15932.809 + 0 300 -11.841653 0 -11.803178 -15932.81 10 296.91627 -11.841257 0 -11.803178 -15691.292 - 20 287.83193 -11.840092 0 -11.803178 -14982.942 - 30 273.2481 -11.838222 0 -11.803177 -13854.288 + 20 287.83193 -11.840092 0 -11.803178 -14982.943 + 30 273.2481 -11.838222 0 -11.803177 -13854.289 40 253.97579 -11.83575 0 -11.803177 -12377.385 - 50 231.08941 -11.832815 0 -11.803177 -10642.84 - 60 205.86307 -11.829579 0 -11.803177 -8751.3473 - 70 179.69197 -11.826223 0 -11.803177 -6804.8075 - 80 154.00241 -11.822928 0 -11.803177 -4898.2683 - 90 130.15527 -11.819869 0 -11.803177 -3113.7141 - 100 109.34992 -11.817201 0 -11.803177 -1516.1847 -Loop time of 2.29263 on 1 procs for 100 steps with 128 atoms + 50 231.08941 -11.832815 0 -11.803177 -10642.841 + 60 205.86307 -11.829579 0 -11.803177 -8751.3479 + 70 179.69197 -11.826223 0 -11.803177 -6804.808 + 80 154.00241 -11.822928 0 -11.803177 -4898.2688 + 90 130.15527 -11.819869 0 -11.803177 -3113.7145 + 100 109.34992 -11.817201 0 -11.803177 -1516.1852 +Loop time of 2.37764 on 1 procs for 100 steps with 128 atoms -Performance: 1.884 ns/day, 12.737 hours/ns, 43.618 timesteps/s, 5.583 katom-step/s +Performance: 1.817 ns/day, 13.209 hours/ns, 42.059 timesteps/s, 5.383 katom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.2914 | 2.2914 | 2.2914 | 0.0 | 99.95 +Pair | 2.3759 | 2.3759 | 2.3759 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.02 -Output | 0.00025229 | 0.00025229 | 0.00025229 | 0.0 | 0.01 -Modify | 0.00020952 | 0.00020952 | 0.00020952 | 0.0 | 0.01 -Other | | 0.0002822 | | | 0.01 +Comm | 0.00059377 | 0.00059377 | 0.00059377 | 0.0 | 0.02 +Output | 0.00026594 | 0.00026594 | 0.00026594 | 0.0 | 0.01 +Modify | 0.00024637 | 0.00024637 | 0.00024637 | 0.0 | 0.01 +Other | | 0.000662 | | | 0.03 Nlocal: 128 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/PACKAGES/pod/Ta/log.30Nov22.pod.g++.4 b/examples/PACKAGES/pod/Ta/log.30Nov22.pod.g++.4 index 7003c19f44..839436ab7c 100644 --- a/examples/PACKAGES/pod/Ta/log.30Nov22.pod.g++.4 +++ b/examples/PACKAGES/pod/Ta/log.30Nov22.pod.g++.4 @@ -99,31 +99,31 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 3.062 | 3.062 | 3.062 Mbytes Step Temp E_pair E_mol TotEng Press - 0 300 -11.841653 0 -11.803178 -15932.809 + 0 300 -11.841653 0 -11.803178 -15932.81 10 296.91627 -11.841257 0 -11.803178 -15691.292 - 20 287.83193 -11.840092 0 -11.803178 -14982.942 - 30 273.2481 -11.838222 0 -11.803177 -13854.288 + 20 287.83193 -11.840092 0 -11.803178 -14982.943 + 30 273.2481 -11.838222 0 -11.803177 -13854.289 40 253.97579 -11.83575 0 -11.803177 -12377.385 - 50 231.08941 -11.832815 0 -11.803177 -10642.84 - 60 205.86307 -11.829579 0 -11.803177 -8751.3473 - 70 179.69197 -11.826223 0 -11.803177 -6804.8075 - 80 154.00241 -11.822928 0 -11.803177 -4898.2683 - 90 130.15527 -11.819869 0 -11.803177 -3113.7141 - 100 109.34992 -11.817201 0 -11.803177 -1516.1847 -Loop time of 0.606482 on 4 procs for 100 steps with 128 atoms + 50 231.08941 -11.832815 0 -11.803177 -10642.841 + 60 205.86307 -11.829579 0 -11.803177 -8751.3479 + 70 179.69197 -11.826223 0 -11.803177 -6804.808 + 80 154.00241 -11.822928 0 -11.803177 -4898.2688 + 90 130.15527 -11.819869 0 -11.803177 -3113.7145 + 100 109.34992 -11.817201 0 -11.803177 -1516.1852 +Loop time of 0.615896 on 4 procs for 100 steps with 128 atoms -Performance: 7.123 ns/day, 3.369 hours/ns, 164.885 timesteps/s, 21.105 katom-step/s +Performance: 7.014 ns/day, 3.422 hours/ns, 162.365 timesteps/s, 20.783 katom-step/s 99.6% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.58872 | 0.59327 | 0.59996 | 0.5 | 97.82 +Pair | 0.59183 | 0.59931 | 0.60276 | 0.6 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0055555 | 0.012319 | 0.016891 | 3.8 | 2.03 -Output | 0.00020053 | 0.00021992 | 0.00025496 | 0.0 | 0.04 -Modify | 0.00011496 | 0.00012211 | 0.00013364 | 0.0 | 0.02 -Other | | 0.0005547 | | | 0.09 +Comm | 0.01179 | 0.01524 | 0.022789 | 3.6 | 2.47 +Output | 0.00022262 | 0.00024191 | 0.00028196 | 0.0 | 0.04 +Modify | 0.00019519 | 0.00021762 | 0.00024649 | 0.0 | 0.04 +Other | | 0.0008848 | | | 0.14 Nlocal: 32 ave 32 max 32 min Histogram: 4 0 0 0 0 0 0 0 0 0