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Refactored chemsnap input options

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This commit is contained in:
Aidan Thompson
2020-06-13 12:50:01 -06:00
parent 7ba731c711
commit 7dd186d0ad
19 changed files with 104 additions and 86 deletions
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0
examples/snap/in.snap.InP.PRB2020 → examples/snap/in.snap.InP.JCPA2020
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17
examples/snap/log.01Jun20.snap.InP_JCPA2020.g++.1
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@ -74,7 +74,8 @@ SNAP keyword rmin0 0.0
SNAP keyword bzeroflag 1
SNAP keyword quadraticflag 0
SNAP keyword wselfallflag 1
SNAP keyword alloyflag 1
SNAP keyword chemflag 1
SNAP keyword bnormflag 1
# Setup output
@ -123,20 +124,20 @@ Step Temp E_pair E_mol TotEng Press
80 151.50217 -3.4614195 0 -3.4418745 3840.7205
90 177.67607 -3.464797 0 -3.4418754 3527.9794
100 195.30359 -3.4670717 0 -3.4418761 3300.3795
Loop time of 18.1983 on 1 procs for 100 steps with 512 atoms
Loop time of 18.0803 on 1 procs for 100 steps with 512 atoms
Performance: 0.237 ns/day, 101.102 hours/ns, 5.495 timesteps/s
Performance: 0.239 ns/day, 100.446 hours/ns, 5.531 timesteps/s
99.8% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 18.196 | 18.196 | 18.196 | 0.0 | 99.99
Pair | 18.078 | 18.078 | 18.078 | 0.0 | 99.99
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00104 | 0.00104 | 0.00104 | 0.0 | 0.01
Output | 0.000262 | 0.000262 | 0.000262 | 0.0 | 0.00
Modify | 0.000576 | 0.000576 | 0.000576 | 0.0 | 0.00
Other | | 0.000486 | | | 0.00
Comm | 0.000979 | 0.000979 | 0.000979 | 0.0 | 0.01
Output | 0.000243 | 0.000243 | 0.000243 | 0.0 | 0.00
Modify | 0.000591 | 0.000591 | 0.000591 | 0.0 | 0.00
Other | | 0.000469 | | | 0.00
Nlocal: 512 ave 512 max 512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

19
examples/snap/log.01Jun20.snap.InP_JCPA2020.g++.4
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@ -74,7 +74,8 @@ SNAP keyword rmin0 0.0
SNAP keyword bzeroflag 1
SNAP keyword quadraticflag 0
SNAP keyword wselfallflag 1
SNAP keyword alloyflag 1
SNAP keyword chemflag 1
SNAP keyword bnormflag 1
# Setup output
@ -123,20 +124,20 @@ Step Temp E_pair E_mol TotEng Press
80 151.54241 -3.4614247 0 -3.4418746 3847.4617
90 176.92084 -3.4646996 0 -3.4418755 3548.7811
100 193.9555 -3.4668978 0 -3.4418761 3342.8083
Loop time of 5.73708 on 4 procs for 100 steps with 512 atoms
Loop time of 4.99339 on 4 procs for 100 steps with 512 atoms
Performance: 0.753 ns/day, 31.873 hours/ns, 17.430 timesteps/s
99.3% CPU use with 4 MPI tasks x no OpenMP threads
Performance: 0.865 ns/day, 27.741 hours/ns, 20.026 timesteps/s
99.5% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 5.5736 | 5.5812 | 5.591 | 0.3 | 97.28
Pair | 4.8898 | 4.907 | 4.9329 | 0.8 | 98.27
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.14432 | 0.15366 | 0.16168 | 1.6 | 2.68
Output | 0.000187 | 0.00024775 | 0.000419 | 0.0 | 0.00
Modify | 0.000293 | 0.00038075 | 0.000582 | 0.0 | 0.01
Other | | 0.00161 | | | 0.03
Comm | 0.058815 | 0.084739 | 0.1019 | 6.1 | 1.70
Output | 0.000252 | 0.00038775 | 0.000777 | 0.0 | 0.01
Modify | 0.000262 | 0.00026675 | 0.000272 | 0.0 | 0.01
Other | | 0.001039 | | | 0.02
Nlocal: 128 ave 128 max 128 min
Histogram: 4 0 0 0 0 0 0 0 0 0