ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

must use fabs() instead of abs() on floating point values. update cauchystat example logs

Browse Source
This commit is contained in:
Axel Kohlmeyer
2020-06-12 23:55:18 -04:00
parent ec6d3586ce
commit 8d5452d653
2 changed files with 40 additions and 41 deletions
Download Patch File Download Diff File Expand all files Collapse all files

79
examples/USER/misc/cauchy/log.9Jan2020.cauchystat.g++.1 → examples/USER/misc/cauchy/log.2Jun2020.cauchystat.g++.1
View File

@ -1,5 +1,4 @@
LAMMPS (09 Jan 2020) LAMMPS (2 Jun 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93)
using 1 OpenMP thread(s) per MPI task using 1 OpenMP thread(s) per MPI task
units metal units metal
atom_style atomic atom_style atomic
@ -14,11 +13,11 @@ lattice fcc 4.05
Lattice spacing in x,y,z = 4.05 4.05 4.05 Lattice spacing in x,y,z = 4.05 4.05 4.05
region simbox prism 0 5 0 5 0 5 0 0 0 units lattice region simbox prism 0 5 0 5 0 5 0 0 0 units lattice
create_box 2 simbox create_box 2 simbox
Created triclinic box = (0 0 0) to (20.25 20.25 20.25) with tilt (0 0 0) Created triclinic box = (0.0 0.0 0.0) to (20.25 20.25 20.25) with tilt (0.0 0.0 0.0)
1 by 1 by 1 MPI processor grid 1 by 1 by 1 MPI processor grid
create_atoms 2 box create_atoms 2 box
Created 500 atoms Created 500 atoms
create_atoms CPU = 0.000987053 secs create_atoms CPU = 0.000 seconds
# Atomic mass: # Atomic mass:
mass 1 58.69 mass 1 58.69
@ -93,21 +92,21 @@ Step Temp Pxx Pyy Pzz Pxy Pxz Pyz
700 466.86592 5224.2421 4121.434 4368.4226 230.85768 -65.765274 -1271.8354 700 466.86592 5224.2421 4121.434 4368.4226 230.85768 -65.765274 -1271.8354
800 491.38828 -233.79818 2799.6028 5023.998 919.08469 -411.66796 422.33219 800 491.38828 -233.79818 2799.6028 5023.998 919.08469 -411.66796 422.33219
900 473.16465 6486.5426 4028.6955 2503.9771 451.96928 1309.8322 -557.83472 900 473.16465 6486.5426 4028.6955 2503.9771 451.96928 1309.8322 -557.83472
1000 472.85932 4303.6923 4674.969 5268.2263 94.551286 1425.2222 -1352.0883 1000 472.85932 4303.6923 4674.969 5268.2263 94.551283 1425.2222 -1352.0883
Loop time of 1.24705 on 1 procs for 1000 steps with 500 atoms Loop time of 0.667831 on 1 procs for 1000 steps with 500 atoms
Performance: 138.567 ns/day, 0.173 hours/ns, 801.892 timesteps/s Performance: 258.748 ns/day, 0.093 hours/ns, 1497.385 timesteps/s
94.0% CPU use with 1 MPI tasks x 1 OpenMP threads 99.7% 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
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 1.112 | 1.112 | 1.112 | 0.0 | 89.17 Pair | 0.60535 | 0.60535 | 0.60535 | 0.0 | 90.64
Neigh | 0.063329 | 0.063329 | 0.063329 | 0.0 | 5.08 Neigh | 0.031207 | 0.031207 | 0.031207 | 0.0 | 4.67
Comm | 0.01994 | 0.01994 | 0.01994 | 0.0 | 1.60 Comm | 0.0072828 | 0.0072828 | 0.0072828 | 0.0 | 1.09
Output | 0.0014246 | 0.0014246 | 0.0014246 | 0.0 | 0.11 Output | 0.00013593 | 0.00013593 | 0.00013593 | 0.0 | 0.02
Modify | 0.045429 | 0.045429 | 0.045429 | 0.0 | 3.64 Modify | 0.021677 | 0.021677 | 0.021677 | 0.0 | 3.25
Other | | 0.004881 | | | 0.39 Other | | 0.002176 | | | 0.33
Nlocal: 500 ave 500 max 500 min Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
@ -130,43 +129,43 @@ Using fix npt/cauchy with alpha=0.001000
run 1000 run 1000
Per MPI rank memory allocation (min/avg/max) = 4.056 | 4.056 | 4.056 Mbytes Per MPI rank memory allocation (min/avg/max) = 4.056 | 4.056 | 4.056 Mbytes
Step Temp Pxx Pyy Pzz Pxy Pxz Pyz Step Temp Pxx Pyy Pzz Pxy Pxz Pyz
1000 472.85932 4303.6923 4674.969 5268.2263 94.551286 1425.2222 -1352.0883 1000 472.85932 4303.6923 4674.969 5268.2263 94.551283 1425.2222 -1352.0883
1100 471.04772 5593.1614 5874.9867 3608.9922 -1861.938 459.86813 -813.36882 1100 471.04772 5593.1614 5874.9866 3608.9922 -1861.938 459.86813 -813.36883
1200 473.34727 2337.4765 2050.4694 4330.2198 -3590.2198 -1285.2197 748.05137 1200 473.34727 2337.4765 2050.4694 4330.2198 -3590.2197 -1285.2197 748.05138
1300 465.46145 4909.5722 2880.9183 4995.0091 -2860.6934 -895.40937 -382.07531 1300 465.46146 4909.5722 2880.9183 4995.0092 -2860.6934 -895.40937 -382.07529
1400 508.53262 92.57534 3722.1136 557.50974 -3121.7615 349.6147 194.5089 1400 508.53262 92.575576 3722.114 557.50955 -3121.7616 349.61453 194.50883
1500 498.34579 -5755.2352 -3798.1466 -1445.2047 -3218.0887 1733.9103 -555.96371 1500 498.3458 -5755.2341 -3798.1481 -1445.2041 -3218.0889 1733.9101 -555.96313
1600 546.45882 -257.80132 407.73403 -39.803803 -3578.1137 1438.3526 -1710.3139 1600 546.45888 -257.8015 407.74313 -39.808565 -3578.1152 1438.3545 -1710.3112
1700 570.72785 -2951.9658 -622.89945 1138.4113 -4573.7982 -984.65235 2906.3144 1700 570.72803 -2951.9777 -622.89115 1138.4111 -4573.8049 -984.65144 2906.3201
1800 650.75622 6086.1524 1111.2919 1726.5115 -3504.716 1140.9767 414.81284 1800 650.7567 6086.093 1111.3418 1726.5919 -3504.6481 1140.9639 414.77939
1900 690.32264 2763.2044 -609.41535 289.85307 -3788.8761 -1306.8569 760.00116 1900 690.31291 2762.9298 -609.22637 289.53512 -3788.5686 -1307.3139 759.83909
2000 724.01451 -675.72484 522.04263 -468.58167 -6603.3906 -1712.7317 47.61212 2000 724.0376 -676.49959 522.5367 -468.29812 -6602.9226 -1712.1389 46.769914
Loop time of 1.27211 on 1 procs for 1000 steps with 500 atoms Loop time of 0.665662 on 1 procs for 1000 steps with 500 atoms
Performance: 135.837 ns/day, 0.177 hours/ns, 786.093 timesteps/s Performance: 259.591 ns/day, 0.092 hours/ns, 1502.265 timesteps/s
93.9% CPU use with 1 MPI tasks x 1 OpenMP threads 99.7% 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
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 1.0529 | 1.0529 | 1.0529 | 0.0 | 82.77 Pair | 0.56182 | 0.56182 | 0.56182 | 0.0 | 84.40
Neigh | 0.13671 | 0.13671 | 0.13671 | 0.0 | 10.75 Neigh | 0.069662 | 0.069662 | 0.069662 | 0.0 | 10.47
Comm | 0.018747 | 0.018747 | 0.018747 | 0.0 | 1.47 Comm | 0.0090612 | 0.0090612 | 0.0090612 | 0.0 | 1.36
Output | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.06 Output | 0.00015483 | 0.00015483 | 0.00015483 | 0.0 | 0.02
Modify | 0.057984 | 0.057984 | 0.057984 | 0.0 | 4.56 Modify | 0.02264 | 0.02264 | 0.02264 | 0.0 | 3.40
Other | | 0.00499 | | | 0.39 Other | | 0.00232 | | | 0.35
Nlocal: 500 ave 500 max 500 min Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 2040 ave 2040 max 2040 min Nghost: 2044 ave 2044 max 2044 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 23757 ave 23757 max 23757 min Neighs: 23800 ave 23800 max 23800 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 0 ave 0 max 0 min FullNghs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 23757 Total # of neighbors = 23800
Ave neighs/atom = 47.514 Ave neighs/atom = 47.6
Neighbor list builds = 78 Neighbor list builds = 77
Dangerous builds = 0 Dangerous builds = 0
Total wall time: 0:00:02 Total wall time: 0:00:01

2
src/USER-MISC/fix_npt_cauchy.cpp
View File

@ -2538,7 +2538,7 @@ void FixNPTCauchy::CauchyStat_init()
invH0(2,1)=0.0; invH0(2,2)=h_inv[1]; invH0(2,3)=h_inv[3]; invH0(2,1)=0.0; invH0(2,2)=h_inv[1]; invH0(2,3)=h_inv[3];
invH0(3,1)=0.0; invH0(3,2)=0.0; invH0(3,3)=h_inv[2]; invH0(3,1)=0.0; invH0(3,2)=0.0; invH0(3,3)=h_inv[2];
CSvol0 = abs(MathExtra::det3(H0)); //find reference volume CSvol0 = fabs(MathExtra::det3(H0)); //find reference volume
#undef H0 #undef H0
#undef invH0 #undef invH0