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correct for changed reference results due to fixing the potential file issue

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Axel Kohlmeyer
2022-12-18 11:22:11 -05:00
parent 0cc5a5dbbc
commit 9de23dd2df
3 changed files with 28 additions and 28 deletions
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4
examples/PACKAGES/meam_sw_spline/Si/in.hcp_relax
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@ -26,9 +26,9 @@ run 0
print "====================================================" print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom" 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 "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 "Atomic volume ${atmVol} A^3"
print "c/a ratio: ${c_to_a}" print "c/a ratio: ${c_to_a}"
print "Reference c/a ratio: 1.633" print "Reference c/a ratio: 1.633"

26
examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.hcp_relax.g++.1
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@ -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 9998 0 -17.781718 0 -17.781718 7.3004358e-10 66.486818
9999 0 -17.781718 0 -17.781718 3.0142584e-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 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: Minimization stats:
Stopping criterion = max iterations Stopping criterion = max iterations
@ -10063,12 +10063,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total 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 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.032425 | 0.032425 | 0.032425 | 0.0 | 2.57 Comm | 0.033461 | 0.033461 | 0.033461 | 0.0 | 2.78
Output | 0.063661 | 0.063661 | 0.063661 | 0.0 | 5.04 Output | 0.061824 | 0.061824 | 0.061824 | 0.0 | 5.13
Modify | 0 | 0 | 0 | 0.0 | 0.00 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 Nlocal: 4 ave 4 max 4 min
Histogram: 1 0 0 0 0 0 0 0 0 0 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 Per MPI rank memory allocation (min/avg/max) = 3.724 | 3.724 | 3.724 Mbytes
Step Temp E_pair E_mol TotEng Press Volume Step Temp E_pair E_mol TotEng Press Volume
10000 0 -17.781718 0 -17.781718 -1.0779541e-09 66.486818 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: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total 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 Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 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 Nlocal: 4 ave 4 max 4 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
@ -10125,12 +10125,12 @@ print "===================================================="
==================================================== ====================================================
print "Calculated cohesive energy: ${cohesive_energy} eV/atom" print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
Calculated cohesive energy: -4.44542957873261 eV/atom Calculated cohesive energy: -4.44542957873261 eV/atom
print "Reference cohesive energy: -4.290 eV/atom" print "Reference cohesive energy: -4.352 eV/atom"
Reference cohesive energy: -4.290 eV/atom Reference cohesive energy: -4.352 eV/atom
print "Calculated lattice parameter: ${lattice_parameter} A" print "Calculated lattice parameter: ${lattice_parameter} A"
Calculated lattice parameter: 2.76079963615789 A Calculated lattice parameter: 2.76079963615789 A
print "Reference lattice parameter: 2.925 A" print "Reference lattice parameter: 2.736 A"
Reference lattice parameter: 2.925 A Reference lattice parameter: 2.736 A
print "Atomic volume ${atmVol} A^3" print "Atomic volume ${atmVol} A^3"
Atomic volume 16.6217045402861 A^3 Atomic volume 16.6217045402861 A^3
print "c/a ratio: ${c_to_a}" print "c/a ratio: ${c_to_a}"

26
examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.hcp_relax.g++.4
View File

@ -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 1361 0 -17.407164 0 -17.407164 4.2739214e-08 68.739514
1362 0 -17.407164 0 -17.407164 3.3994737e-07 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 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: Minimization stats:
Stopping criterion = linesearch alpha is zero Stopping criterion = linesearch alpha is zero
@ -1426,12 +1426,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total 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 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.019321 | 0.020256 | 0.021089 | 0.6 | 20.57 Comm | 0.01925 | 0.020056 | 0.020717 | 0.5 | 19.91
Output | 0.014105 | 0.015795 | 0.016415 | 0.8 | 16.04 Output | 0.014407 | 0.016235 | 0.019321 | 1.6 | 16.11
Modify | 0 | 0 | 0 | 0.0 | 0.00 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 Nlocal: 1 ave 1 max 1 min
Histogram: 4 0 0 0 0 0 0 0 0 0 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 Per MPI rank memory allocation (min/avg/max) = 3.739 | 3.739 | 3.739 Mbytes
Step Temp E_pair E_mol TotEng Press Volume Step Temp E_pair E_mol TotEng Press Volume
1363 0 -17.407164 0 -17.407164 3.398773e-07 68.739514 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: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total 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 Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 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 Nlocal: 1 ave 1 max 1 min
Histogram: 4 0 0 0 0 0 0 0 0 0 Histogram: 4 0 0 0 0 0 0 0 0 0
@ -1488,12 +1488,12 @@ print "===================================================="
==================================================== ====================================================
print "Calculated cohesive energy: ${cohesive_energy} eV/atom" print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
Calculated cohesive energy: -4.35179093500837 eV/atom Calculated cohesive energy: -4.35179093500837 eV/atom
print "Reference cohesive energy: -4.290 eV/atom" print "Reference cohesive energy: -4.352 eV/atom"
Reference cohesive energy: -4.290 eV/atom Reference cohesive energy: -4.352 eV/atom
print "Calculated lattice parameter: ${lattice_parameter} A" print "Calculated lattice parameter: ${lattice_parameter} A"
Calculated lattice parameter: 2.73621887141886 A Calculated lattice parameter: 2.73621887141886 A
print "Reference lattice parameter: 2.925 A" print "Reference lattice parameter: 2.736 A"
Reference lattice parameter: 2.925 A Reference lattice parameter: 2.736 A
print "Atomic volume ${atmVol} A^3" print "Atomic volume ${atmVol} A^3"
Atomic volume 17.1848785131775 A^3 Atomic volume 17.1848785131775 A^3
print "c/a ratio: ${c_to_a}" print "c/a ratio: ${c_to_a}"