Loading examples/USER/misc/cauchy/log.9Jan2020.cauchystat.g++.1→examples/USER/misc/cauchy/log.2Jun2020.cauchystat.g++.1 +40 −41 Original line number Diff line number Diff line LAMMPS (09 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) LAMMPS (2 Jun 2020) using 1 OpenMP thread(s) per MPI task units metal atom_style atomic Loading @@ -14,11 +13,11 @@ lattice fcc 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 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 create_atoms 2 box Created 500 atoms create_atoms CPU = 0.000987053 secs create_atoms CPU = 0.000 seconds # Atomic mass: mass 1 58.69 Loading Loading @@ -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 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 1000 472.85932 4303.6923 4674.969 5268.2263 94.551286 1425.2222 -1352.0883 Loop time of 1.24705 on 1 procs for 1000 steps with 500 atoms 1000 472.85932 4303.6923 4674.969 5268.2263 94.551283 1425.2222 -1352.0883 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 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads Performance: 258.748 ns/day, 0.093 hours/ns, 1497.385 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.112 | 1.112 | 1.112 | 0.0 | 89.17 Neigh | 0.063329 | 0.063329 | 0.063329 | 0.0 | 5.08 Comm | 0.01994 | 0.01994 | 0.01994 | 0.0 | 1.60 Output | 0.0014246 | 0.0014246 | 0.0014246 | 0.0 | 0.11 Modify | 0.045429 | 0.045429 | 0.045429 | 0.0 | 3.64 Other | | 0.004881 | | | 0.39 Pair | 0.60535 | 0.60535 | 0.60535 | 0.0 | 90.64 Neigh | 0.031207 | 0.031207 | 0.031207 | 0.0 | 4.67 Comm | 0.0072828 | 0.0072828 | 0.0072828 | 0.0 | 1.09 Output | 0.00013593 | 0.00013593 | 0.00013593 | 0.0 | 0.02 Modify | 0.021677 | 0.021677 | 0.021677 | 0.0 | 3.25 Other | | 0.002176 | | | 0.33 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Loading @@ -130,43 +129,43 @@ Using fix npt/cauchy with alpha=0.001000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.056 | 4.056 | 4.056 Mbytes Step Temp Pxx Pyy Pzz Pxy Pxz Pyz 1000 472.85932 4303.6923 4674.969 5268.2263 94.551286 1425.2222 -1352.0883 1100 471.04772 5593.1614 5874.9867 3608.9922 -1861.938 459.86813 -813.36882 1200 473.34727 2337.4765 2050.4694 4330.2198 -3590.2198 -1285.2197 748.05137 1300 465.46145 4909.5722 2880.9183 4995.0091 -2860.6934 -895.40937 -382.07531 1400 508.53262 92.57534 3722.1136 557.50974 -3121.7615 349.6147 194.5089 1500 498.34579 -5755.2352 -3798.1466 -1445.2047 -3218.0887 1733.9103 -555.96371 1600 546.45882 -257.80132 407.73403 -39.803803 -3578.1137 1438.3526 -1710.3139 1700 570.72785 -2951.9658 -622.89945 1138.4113 -4573.7982 -984.65235 2906.3144 1800 650.75622 6086.1524 1111.2919 1726.5115 -3504.716 1140.9767 414.81284 1900 690.32264 2763.2044 -609.41535 289.85307 -3788.8761 -1306.8569 760.00116 2000 724.01451 -675.72484 522.04263 -468.58167 -6603.3906 -1712.7317 47.61212 Loop time of 1.27211 on 1 procs for 1000 steps with 500 atoms Performance: 135.837 ns/day, 0.177 hours/ns, 786.093 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads 1000 472.85932 4303.6923 4674.969 5268.2263 94.551283 1425.2222 -1352.0883 1100 471.04772 5593.1614 5874.9866 3608.9922 -1861.938 459.86813 -813.36883 1200 473.34727 2337.4765 2050.4694 4330.2198 -3590.2197 -1285.2197 748.05138 1300 465.46146 4909.5722 2880.9183 4995.0092 -2860.6934 -895.40937 -382.07529 1400 508.53262 92.575576 3722.114 557.50955 -3121.7616 349.61453 194.50883 1500 498.3458 -5755.2341 -3798.1481 -1445.2041 -3218.0889 1733.9101 -555.96313 1600 546.45888 -257.8015 407.74313 -39.808565 -3578.1152 1438.3545 -1710.3112 1700 570.72803 -2951.9777 -622.89115 1138.4111 -4573.8049 -984.65144 2906.3201 1800 650.7567 6086.093 1111.3418 1726.5919 -3504.6481 1140.9639 414.77939 1900 690.31291 2762.9298 -609.22637 289.53512 -3788.5686 -1307.3139 759.83909 2000 724.0376 -676.49959 522.5367 -468.29812 -6602.9226 -1712.1389 46.769914 Loop time of 0.665662 on 1 procs for 1000 steps with 500 atoms Performance: 259.591 ns/day, 0.092 hours/ns, 1502.265 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0529 | 1.0529 | 1.0529 | 0.0 | 82.77 Neigh | 0.13671 | 0.13671 | 0.13671 | 0.0 | 10.75 Comm | 0.018747 | 0.018747 | 0.018747 | 0.0 | 1.47 Output | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.06 Modify | 0.057984 | 0.057984 | 0.057984 | 0.0 | 4.56 Other | | 0.00499 | | | 0.39 Pair | 0.56182 | 0.56182 | 0.56182 | 0.0 | 84.40 Neigh | 0.069662 | 0.069662 | 0.069662 | 0.0 | 10.47 Comm | 0.0090612 | 0.0090612 | 0.0090612 | 0.0 | 1.36 Output | 0.00015483 | 0.00015483 | 0.00015483 | 0.0 | 0.02 Modify | 0.02264 | 0.02264 | 0.02264 | 0.0 | 3.40 Other | | 0.00232 | | | 0.35 Nlocal: 500 ave 500 max 500 min 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 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 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23757 Ave neighs/atom = 47.514 Neighbor list builds = 78 Total # of neighbors = 23800 Ave neighs/atom = 47.6 Neighbor list builds = 77 Dangerous builds = 0 Total wall time: 0:00:02 Total wall time: 0:00:01 src/USER-MISC/fix_npt_cauchy.cpp +1 −1 Original line number Diff line number Diff line Loading @@ -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(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 invH0 Loading Loading
examples/USER/misc/cauchy/log.9Jan2020.cauchystat.g++.1→examples/USER/misc/cauchy/log.2Jun2020.cauchystat.g++.1 +40 −41 Original line number Diff line number Diff line LAMMPS (09 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) LAMMPS (2 Jun 2020) using 1 OpenMP thread(s) per MPI task units metal atom_style atomic Loading @@ -14,11 +13,11 @@ lattice fcc 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 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 create_atoms 2 box Created 500 atoms create_atoms CPU = 0.000987053 secs create_atoms CPU = 0.000 seconds # Atomic mass: mass 1 58.69 Loading Loading @@ -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 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 1000 472.85932 4303.6923 4674.969 5268.2263 94.551286 1425.2222 -1352.0883 Loop time of 1.24705 on 1 procs for 1000 steps with 500 atoms 1000 472.85932 4303.6923 4674.969 5268.2263 94.551283 1425.2222 -1352.0883 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 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads Performance: 258.748 ns/day, 0.093 hours/ns, 1497.385 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.112 | 1.112 | 1.112 | 0.0 | 89.17 Neigh | 0.063329 | 0.063329 | 0.063329 | 0.0 | 5.08 Comm | 0.01994 | 0.01994 | 0.01994 | 0.0 | 1.60 Output | 0.0014246 | 0.0014246 | 0.0014246 | 0.0 | 0.11 Modify | 0.045429 | 0.045429 | 0.045429 | 0.0 | 3.64 Other | | 0.004881 | | | 0.39 Pair | 0.60535 | 0.60535 | 0.60535 | 0.0 | 90.64 Neigh | 0.031207 | 0.031207 | 0.031207 | 0.0 | 4.67 Comm | 0.0072828 | 0.0072828 | 0.0072828 | 0.0 | 1.09 Output | 0.00013593 | 0.00013593 | 0.00013593 | 0.0 | 0.02 Modify | 0.021677 | 0.021677 | 0.021677 | 0.0 | 3.25 Other | | 0.002176 | | | 0.33 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Loading @@ -130,43 +129,43 @@ Using fix npt/cauchy with alpha=0.001000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.056 | 4.056 | 4.056 Mbytes Step Temp Pxx Pyy Pzz Pxy Pxz Pyz 1000 472.85932 4303.6923 4674.969 5268.2263 94.551286 1425.2222 -1352.0883 1100 471.04772 5593.1614 5874.9867 3608.9922 -1861.938 459.86813 -813.36882 1200 473.34727 2337.4765 2050.4694 4330.2198 -3590.2198 -1285.2197 748.05137 1300 465.46145 4909.5722 2880.9183 4995.0091 -2860.6934 -895.40937 -382.07531 1400 508.53262 92.57534 3722.1136 557.50974 -3121.7615 349.6147 194.5089 1500 498.34579 -5755.2352 -3798.1466 -1445.2047 -3218.0887 1733.9103 -555.96371 1600 546.45882 -257.80132 407.73403 -39.803803 -3578.1137 1438.3526 -1710.3139 1700 570.72785 -2951.9658 -622.89945 1138.4113 -4573.7982 -984.65235 2906.3144 1800 650.75622 6086.1524 1111.2919 1726.5115 -3504.716 1140.9767 414.81284 1900 690.32264 2763.2044 -609.41535 289.85307 -3788.8761 -1306.8569 760.00116 2000 724.01451 -675.72484 522.04263 -468.58167 -6603.3906 -1712.7317 47.61212 Loop time of 1.27211 on 1 procs for 1000 steps with 500 atoms Performance: 135.837 ns/day, 0.177 hours/ns, 786.093 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads 1000 472.85932 4303.6923 4674.969 5268.2263 94.551283 1425.2222 -1352.0883 1100 471.04772 5593.1614 5874.9866 3608.9922 -1861.938 459.86813 -813.36883 1200 473.34727 2337.4765 2050.4694 4330.2198 -3590.2197 -1285.2197 748.05138 1300 465.46146 4909.5722 2880.9183 4995.0092 -2860.6934 -895.40937 -382.07529 1400 508.53262 92.575576 3722.114 557.50955 -3121.7616 349.61453 194.50883 1500 498.3458 -5755.2341 -3798.1481 -1445.2041 -3218.0889 1733.9101 -555.96313 1600 546.45888 -257.8015 407.74313 -39.808565 -3578.1152 1438.3545 -1710.3112 1700 570.72803 -2951.9777 -622.89115 1138.4111 -4573.8049 -984.65144 2906.3201 1800 650.7567 6086.093 1111.3418 1726.5919 -3504.6481 1140.9639 414.77939 1900 690.31291 2762.9298 -609.22637 289.53512 -3788.5686 -1307.3139 759.83909 2000 724.0376 -676.49959 522.5367 -468.29812 -6602.9226 -1712.1389 46.769914 Loop time of 0.665662 on 1 procs for 1000 steps with 500 atoms Performance: 259.591 ns/day, 0.092 hours/ns, 1502.265 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0529 | 1.0529 | 1.0529 | 0.0 | 82.77 Neigh | 0.13671 | 0.13671 | 0.13671 | 0.0 | 10.75 Comm | 0.018747 | 0.018747 | 0.018747 | 0.0 | 1.47 Output | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.06 Modify | 0.057984 | 0.057984 | 0.057984 | 0.0 | 4.56 Other | | 0.00499 | | | 0.39 Pair | 0.56182 | 0.56182 | 0.56182 | 0.0 | 84.40 Neigh | 0.069662 | 0.069662 | 0.069662 | 0.0 | 10.47 Comm | 0.0090612 | 0.0090612 | 0.0090612 | 0.0 | 1.36 Output | 0.00015483 | 0.00015483 | 0.00015483 | 0.0 | 0.02 Modify | 0.02264 | 0.02264 | 0.02264 | 0.0 | 3.40 Other | | 0.00232 | | | 0.35 Nlocal: 500 ave 500 max 500 min 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 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 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23757 Ave neighs/atom = 47.514 Neighbor list builds = 78 Total # of neighbors = 23800 Ave neighs/atom = 47.6 Neighbor list builds = 77 Dangerous builds = 0 Total wall time: 0:00:02 Total wall time: 0:00:01
src/USER-MISC/fix_npt_cauchy.cpp +1 −1 Original line number Diff line number Diff line Loading @@ -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(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 invH0 Loading
