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Changed default deltabin from 2 to 3

This commit is contained in:
PabloPiaggi 2018-06-26 13:06:04 +02:00
parent 9108306c11
commit f36e1a2cdc
2 changed files with 12 additions and 12 deletions
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20
examples/USER/misc/entropy/log.entropy
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@ -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 0 346.29871 -4285.222 0 -4101.9191 594.65353 165399.75
500 359.33758 -4285.247 0 -4095.0423 471.98587 165847.18 500 359.33758 -4285.247 0 -4095.0423 471.98587 165847.18
1000 348.99659 -4276.2274 0 -4091.4964 149.27188 166966.18 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 Performance: 32.337 ns/day, 0.742 hours/ns, 187.136 timesteps/s
99.9% CPU use with 4 MPI tasks x no OpenMP threads 99.8% CPU use with 4 MPI tasks x no 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
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 4.1944 | 4.2946 | 4.437 | 4.5 | 80.08 Pair | 4.2832 | 4.3257 | 4.3839 | 1.8 | 80.95
Bond | 0.0002267 | 0.00025637 | 0.00029458 | 0.0 | 0.00 Bond | 0.00018309 | 0.00019825 | 0.00021418 | 0.0 | 0.00
Neigh | 0.43028 | 0.43502 | 0.44292 | 0.7 | 8.11 Neigh | 0.42195 | 0.42512 | 0.42739 | 0.3 | 7.96
Comm | 0.053663 | 0.20256 | 0.30119 | 21.2 | 3.78 Comm | 0.051679 | 0.1101 | 0.14916 | 10.8 | 2.06
Output | 0.34876 | 0.34877 | 0.34878 | 0.0 | 6.50 Output | 0.40909 | 0.4091 | 0.40911 | 0.0 | 7.66
Modify | 0.066335 | 0.067822 | 0.069094 | 0.4 | 1.26 Modify | 0.060869 | 0.061921 | 0.06327 | 0.4 | 1.16
Other | | 0.01392 | | | 0.26 Other | | 0.01161 | | | 0.22
Nlocal: 1024 ave 1040 max 1001 min Nlocal: 1024 ave 1040 max 1001 min
Histogram: 1 0 0 0 0 0 2 0 0 1 Histogram: 1 0 0 0 0 0 2 0 0 1

4
src/USER-MISC/compute_entropy_atom.cpp
View File

@ -101,8 +101,8 @@ ComputeEntropyAtom(LAMMPS *lmp, int narg, char **arg) :
maxneigh = 0; maxneigh = 0;
// Number of bins above and below the central one that will be // Number of bins above and below the central one that will be
// considered as affected by the gaussian kernel // considered as affected by the gaussian kernel
// 2 seems a good compromise between speed and good mollification // 3 seems a good compromise between speed and good mollification
deltabin = 2; deltabin = 3;
deltar = sigma; deltar = sigma;
peratom_flag = 1; peratom_flag = 1;
size_peratom_cols = 0; size_peratom_cols = 0;