From 9de23dd2df1b37a906a3225a4dc65be7b1aa9fbb Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 18 Dec 2022 11:22:11 -0500 Subject: [PATCH] correct for changed reference results due to fixing the potential file issue --- .../PACKAGES/meam_sw_spline/Si/in.hcp_relax | 4 +-- .../Si/log.17Dec2022.hcp_relax.g++.1 | 26 +++++++++---------- .../Si/log.17Dec2022.hcp_relax.g++.4 | 26 +++++++++---------- 3 files changed, 28 insertions(+), 28 deletions(-) diff --git a/examples/PACKAGES/meam_sw_spline/Si/in.hcp_relax b/examples/PACKAGES/meam_sw_spline/Si/in.hcp_relax index 4c956bb4ed..a2a91ffb22 100644 --- a/examples/PACKAGES/meam_sw_spline/Si/in.hcp_relax +++ b/examples/PACKAGES/meam_sw_spline/Si/in.hcp_relax @@ -26,9 +26,9 @@ run 0 print "====================================================" print "Calculated cohesive energy: ${cohesive_energy} eV/atom" -print "Reference cohesive energy: -4.290 eV/atom" +print "Reference cohesive energy: -4.352 eV/atom" print "Calculated lattice parameter: ${lattice_parameter} A" -print "Reference lattice parameter: 2.925 A" +print "Reference lattice parameter: 2.736 A" print "Atomic volume ${atmVol} A^3" print "c/a ratio: ${c_to_a}" print "Reference c/a ratio: 1.633" diff --git a/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.hcp_relax.g++.1 b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.hcp_relax.g++.1 index 79fd5a7c87..105ffcd178 100644 --- a/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.hcp_relax.g++.1 +++ b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.hcp_relax.g++.1 @@ -10047,9 +10047,9 @@ Per MPI rank memory allocation (min/avg/max) = 4.849 | 4.849 | 4.849 Mbytes 9998 0 -17.781718 0 -17.781718 7.3004358e-10 66.486818 9999 0 -17.781718 0 -17.781718 3.0142584e-10 66.486818 10000 0 -17.781718 0 -17.781718 -1.1416058e-09 66.486818 -Loop time of 1.26221 on 1 procs for 10000 steps with 4 atoms +Loop time of 1.20503 on 1 procs for 10000 steps with 4 atoms -98.1% CPU use with 1 MPI tasks x 1 OpenMP threads +98.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations @@ -10063,12 +10063,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.0551 | 1.0551 | 1.0551 | 0.0 | 83.59 +Pair | 0.98806 | 0.98806 | 0.98806 | 0.0 | 81.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.032425 | 0.032425 | 0.032425 | 0.0 | 2.57 -Output | 0.063661 | 0.063661 | 0.063661 | 0.0 | 5.04 +Comm | 0.033461 | 0.033461 | 0.033461 | 0.0 | 2.78 +Output | 0.061824 | 0.061824 | 0.061824 | 0.0 | 5.13 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0.1111 | | | 8.80 +Other | | 0.1217 | | | 10.10 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -10093,9 +10093,9 @@ WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Per MPI rank memory allocation (min/avg/max) = 3.724 | 3.724 | 3.724 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 0 -17.781718 0 -17.781718 -1.0779541e-09 66.486818 -Loop time of 7.46e-07 on 1 procs for 0 steps with 4 atoms +Loop time of 8.81e-07 on 1 procs for 0 steps with 4 atoms -134.0% CPU use with 1 MPI tasks x 1 OpenMP threads +113.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -10105,7 +10105,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 7.46e-07 | | |100.00 +Other | | 8.81e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -10125,12 +10125,12 @@ print "====================================================" ==================================================== print "Calculated cohesive energy: ${cohesive_energy} eV/atom" Calculated cohesive energy: -4.44542957873261 eV/atom -print "Reference cohesive energy: -4.290 eV/atom" -Reference cohesive energy: -4.290 eV/atom +print "Reference cohesive energy: -4.352 eV/atom" +Reference cohesive energy: -4.352 eV/atom print "Calculated lattice parameter: ${lattice_parameter} A" Calculated lattice parameter: 2.76079963615789 A -print "Reference lattice parameter: 2.925 A" -Reference lattice parameter: 2.925 A +print "Reference lattice parameter: 2.736 A" +Reference lattice parameter: 2.736 A print "Atomic volume ${atmVol} A^3" Atomic volume 16.6217045402861 A^3 print "c/a ratio: ${c_to_a}" diff --git a/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.hcp_relax.g++.4 b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.hcp_relax.g++.4 index c0a2a88d51..683a19c280 100644 --- a/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.hcp_relax.g++.4 +++ b/examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.hcp_relax.g++.4 @@ -1410,9 +1410,9 @@ Per MPI rank memory allocation (min/avg/max) = 4.864 | 4.864 | 4.864 Mbytes 1361 0 -17.407164 0 -17.407164 4.2739214e-08 68.739514 1362 0 -17.407164 0 -17.407164 3.3994737e-07 68.739514 1363 0 -17.407164 0 -17.407164 3.3994737e-07 68.739514 -Loop time of 0.0984723 on 4 procs for 1363 steps with 4 atoms +Loop time of 0.10075 on 4 procs for 1363 steps with 4 atoms -97.3% CPU use with 4 MPI tasks x 1 OpenMP threads +97.6% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero @@ -1426,12 +1426,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.029435 | 0.030261 | 0.031119 | 0.4 | 30.73 +Pair | 0.029396 | 0.030078 | 0.030836 | 0.4 | 29.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.019321 | 0.020256 | 0.021089 | 0.6 | 20.57 -Output | 0.014105 | 0.015795 | 0.016415 | 0.8 | 16.04 +Comm | 0.01925 | 0.020056 | 0.020717 | 0.5 | 19.91 +Output | 0.014407 | 0.016235 | 0.019321 | 1.6 | 16.11 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0.03216 | | | 32.66 +Other | | 0.03438 | | | 34.13 Nlocal: 1 ave 1 max 1 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1456,9 +1456,9 @@ WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Per MPI rank memory allocation (min/avg/max) = 3.739 | 3.739 | 3.739 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1363 0 -17.407164 0 -17.407164 3.398773e-07 68.739514 -Loop time of 2.4435e-06 on 4 procs for 0 steps with 4 atoms +Loop time of 2.618e-06 on 4 procs for 0 steps with 4 atoms -122.8% CPU use with 4 MPI tasks x 1 OpenMP threads +124.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1468,7 +1468,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.444e-06 | | |100.00 +Other | | 2.618e-06 | | |100.00 Nlocal: 1 ave 1 max 1 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1488,12 +1488,12 @@ print "====================================================" ==================================================== print "Calculated cohesive energy: ${cohesive_energy} eV/atom" Calculated cohesive energy: -4.35179093500837 eV/atom -print "Reference cohesive energy: -4.290 eV/atom" -Reference cohesive energy: -4.290 eV/atom +print "Reference cohesive energy: -4.352 eV/atom" +Reference cohesive energy: -4.352 eV/atom print "Calculated lattice parameter: ${lattice_parameter} A" Calculated lattice parameter: 2.73621887141886 A -print "Reference lattice parameter: 2.925 A" -Reference lattice parameter: 2.925 A +print "Reference lattice parameter: 2.736 A" +Reference lattice parameter: 2.736 A print "Atomic volume ${atmVol} A^3" Atomic volume 17.1848785131775 A^3 print "c/a ratio: ${c_to_a}"