diff --git a/examples/PACKAGES/local_density/benzene_water/log.27Oct21.benzene_water.g++.1 b/examples/PACKAGES/local_density/benzene_water/log.27Oct21.benzene_water.g++.1 index 386aaced0e..034b60ea67 100644 --- a/examples/PACKAGES/local_density/benzene_water/log.27Oct21.benzene_water.g++.1 +++ b/examples/PACKAGES/local_density/benzene_water/log.27Oct21.benzene_water.g++.1 @@ -36,7 +36,7 @@ Finding 1-2 1-3 1-4 neighbors ... 0 = max # of 1-4 neighbors 1 = max # of special neighbors special bonds CPU = 0.000 seconds - read_data CPU = 0.002 seconds + read_data CPU = 0.006 seconds velocity all create 3.0000e+02 16611 rot yes dist gaussian # Assign potentials @@ -112,43 +112,43 @@ Neighbor list info ... Per MPI rank memory allocation (min/avg/max) = 8.754 | 8.754 | 8.754 Mbytes Temp KinEng PotEng TotEng E_bond E_angle E_dihed E_vdwl 300 1233.1611 2374.6749 3607.836 0 0 0 2374.6749 - 300 1233.1611 1007.0651 2240.2262 0 0 0 1007.0651 - 300 1233.1611 1003.7985 2236.9596 0 0 0 1003.7985 -Loop time of 0.728266 on 1 procs for 108 steps with 1380 atoms + 300 1233.1611 985.54829 2218.7094 0 0 0 985.54829 + 300 1233.1611 962.66036 2195.8215 0 0 0 962.66036 +Loop time of 0.812343 on 1 procs for 134 steps with 1380 atoms -97.7% CPU use with 1 MPI tasks x 1 OpenMP threads +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = - 2374.67491482358 1003.82993060848 1003.798492926 - Force two-norm initial, final = 264.30145 15.134143 - Force max component initial, final = 25.270244 6.2440444 - Final line search alpha, max atom move = 0.035941700 0.22442157 - Iterations, force evaluations = 108 187 + 2374.67491482358 962.664796664787 962.660357218268 + Force two-norm initial, final = 263.77519 15.741017 + Force max component initial, final = 22.412654 7.9360139 + Final line search alpha, max atom move = 0.014975513 0.11884588 + Iterations, force evaluations = 134 240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.70292 | 0.70292 | 0.70292 | 0.0 | 96.52 -Bond | 2.6803e-05 | 2.6803e-05 | 2.6803e-05 | 0.0 | 0.00 -Neigh | 0.015295 | 0.015295 | 0.015295 | 0.0 | 2.10 -Comm | 0.0043677 | 0.0043677 | 0.0043677 | 0.0 | 0.60 -Output | 3.6465e-05 | 3.6465e-05 | 3.6465e-05 | 0.0 | 0.01 +Pair | 0.78539 | 0.78539 | 0.78539 | 0.0 | 96.68 +Bond | 2.0149e-05 | 2.0149e-05 | 2.0149e-05 | 0.0 | 0.00 +Neigh | 0.016759 | 0.016759 | 0.016759 | 0.0 | 2.06 +Comm | 0.0045 | 0.0045 | 0.0045 | 0.0 | 0.55 +Output | 2.9402e-05 | 2.9402e-05 | 2.9402e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0.005623 | | | 0.77 +Other | | 0.005647 | | | 0.70 Nlocal: 1380.00 ave 1380 max 1380 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 5817.00 ave 5817 max 5817 min +Nghost: 5832.00 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 77865.0 ave 77865 max 77865 min +Neighs: 78165.0 ave 78165 max 78165 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 77865 -Ave neighs/atom = 56.423913 +Total # of neighbors = 78165 +Ave neighs/atom = 56.641304 Ave special neighs/atom = 0.0000000 -Neighbor list builds = 4 +Neighbor list builds = 5 Dangerous builds = 0 # Set up integration parameters @@ -162,84 +162,84 @@ run 5000 WARNING: Fix recenter should come after all other integration fixes (src/fix_recenter.cpp:133) Per MPI rank memory allocation (min/avg/max) = 7.629 | 7.629 | 7.629 Mbytes Temp KinEng PotEng TotEng E_bond E_angle E_dihed E_vdwl - 300 1233.1611 1003.7985 2236.9596 0 0 0 1003.7985 - 250.59531 1030.0813 1862.9804 2893.0617 0 0 0 1862.9804 - 294.88945 1212.154 2073.2032 3285.3572 0 0 0 2073.2032 - 305.20132 1254.5413 2163.282 3417.8234 0 0 0 2163.282 - 304.53795 1251.8145 2213.378 3465.1926 0 0 0 2213.378 - 294.57091 1210.8446 2264.186 3475.0306 0 0 0 2264.186 - 298.76658 1228.0911 2263.969 3492.0601 0 0 0 2263.969 - 305.54588 1255.9576 2265.5593 3521.5169 0 0 0 2265.5593 - 303.79048 1248.742 2298.1483 3546.8904 0 0 0 2298.1483 - 305.27436 1254.8416 2341.7086 3596.5502 0 0 0 2341.7086 - 295.72401 1215.5845 2353.1525 3568.737 0 0 0 2353.1525 - 311.92354 1282.1733 2330.0971 3612.2704 0 0 0 2330.0971 - 295.64719 1215.2687 2357.4742 3572.7429 0 0 0 2357.4742 - 304.1022 1250.0234 2351.4664 3601.4898 0 0 0 2351.4664 - 287.75335 1182.8208 2308.6084 3491.4292 0 0 0 2308.6084 - 302.38356 1242.9588 2320.4797 3563.4385 0 0 0 2320.4797 - 311.87862 1281.9886 2314.8858 3596.8744 0 0 0 2314.8858 - 304.83172 1253.0221 2326.7945 3579.8166 0 0 0 2326.7945 - 312.30448 1283.7391 2338.373 3622.1121 0 0 0 2338.373 - 307.88048 1265.5541 2330.3168 3595.871 0 0 0 2330.3168 - 299.36592 1230.5547 2353.9626 3584.5173 0 0 0 2353.9626 - 306.95405 1261.746 2321.3201 3583.0661 0 0 0 2321.3201 - 302.25732 1242.4399 2373.7417 3616.1816 0 0 0 2373.7417 - 302.50301 1243.4498 2386.453 3629.9029 0 0 0 2386.453 - 298.21873 1225.8391 2374.4162 3600.2554 0 0 0 2374.4162 - 295.11396 1213.0769 2353.4284 3566.5053 0 0 0 2353.4284 - 318.23487 1308.1162 2348.8039 3656.9201 0 0 0 2348.8039 - 311.7761 1281.5672 2370.2622 3651.8295 0 0 0 2370.2622 - 315.98584 1298.8715 2408.0705 3706.9419 0 0 0 2408.0705 - 302.72107 1244.3462 2371.5641 3615.9103 0 0 0 2371.5641 - 301.04285 1237.4478 2360.4977 3597.9455 0 0 0 2360.4977 - 299.6202 1231.5999 2365.4272 3597.0272 0 0 0 2365.4272 - 305.18681 1254.4817 2373.1731 3627.6548 0 0 0 2373.1731 - 301.10791 1237.7152 2384.3091 3622.0244 0 0 0 2384.3091 - 311.01973 1278.4581 2343.4387 3621.8969 0 0 0 2343.4387 - 294.65697 1211.1984 2404.8895 3616.0879 0 0 0 2404.8895 - 293.49218 1206.4105 2382.3375 3588.7479 0 0 0 2382.3375 - 300.87208 1236.7458 2366.731 3603.4768 0 0 0 2366.731 - 303.87832 1249.1031 2394.8683 3643.9714 0 0 0 2394.8683 - 312.03203 1282.6192 2359.5805 3642.1998 0 0 0 2359.5805 - 294.64316 1211.1416 2391.1496 3602.2913 0 0 0 2391.1496 - 307.10402 1262.3624 2361.5883 3623.9508 0 0 0 2361.5883 - 300.99003 1237.2307 2362.7573 3599.988 0 0 0 2362.7573 - 297.1091 1221.278 2376.6407 3597.9187 0 0 0 2376.6407 - 306.5047 1259.8989 2373.2659 3633.1648 0 0 0 2373.2659 - 302.58147 1243.7723 2314.387 3558.1593 0 0 0 2314.387 - 315.87503 1298.416 2367.4739 3665.89 0 0 0 2367.4739 - 301.8964 1240.9563 2384.9153 3625.8717 0 0 0 2384.9153 - 299.65454 1231.7411 2349.3482 3581.0893 0 0 0 2349.3482 - 308.81015 1269.3756 2364.1622 3633.5378 0 0 0 2364.1622 - 293.75579 1207.4941 2380.9551 3588.4492 0 0 0 2380.9551 -Loop time of 21.8496 on 1 procs for 5000 steps with 1380 atoms + 300 1233.1611 962.66036 2195.8215 0 0 0 962.66036 + 253.1913 1040.7522 1803.711 2844.4633 0 0 0 1803.711 + 290.31049 1193.332 2059.0637 3252.3958 0 0 0 2059.0637 + 299.30778 1230.3157 2140.226 3370.5417 0 0 0 2140.226 + 309.81524 1273.507 2178.3782 3451.8853 0 0 0 2178.3782 + 299.79526 1232.3195 2229.9248 3462.2444 0 0 0 2229.9248 + 299.24909 1230.0745 2260.7129 3490.7874 0 0 0 2260.7129 + 299.5898 1231.475 2244.2384 3475.7134 0 0 0 2244.2384 + 297.81223 1224.1682 2320.27 3544.4382 0 0 0 2320.27 + 301.53975 1239.4903 2277.0431 3516.5334 0 0 0 2277.0431 + 292.00572 1200.3003 2292.3073 3492.6076 0 0 0 2292.3073 + 309.19709 1270.9661 2303.6055 3574.5716 0 0 0 2303.6055 + 297.54933 1223.0876 2304.127 3527.2146 0 0 0 2304.127 + 303.48106 1247.4702 2303.5673 3551.0375 0 0 0 2303.5673 + 296.46047 1218.6118 2256.1591 3474.7709 0 0 0 2256.1591 + 299.4835 1231.038 2280.0452 3511.0832 0 0 0 2280.0452 + 306.25958 1258.8914 2307.9795 3566.8709 0 0 0 2307.9795 + 304.67335 1252.3711 2284.8252 3537.1963 0 0 0 2284.8252 + 298.33637 1226.3227 2289.8499 3516.1726 0 0 0 2289.8499 + 303.1338 1246.0427 2342.2148 3588.2575 0 0 0 2342.2148 + 305.86051 1257.251 2341.0106 3598.2616 0 0 0 2341.0106 + 297.75418 1223.9296 2303.5613 3527.4909 0 0 0 2303.5613 + 296.79348 1219.9806 2327.5207 3547.5013 0 0 0 2327.5207 + 307.25403 1262.9791 2288.4219 3551.401 0 0 0 2288.4219 + 301.26976 1238.3805 2291.2465 3529.627 0 0 0 2291.2465 + 297.17249 1221.5385 2283.3926 3504.9311 0 0 0 2283.3926 + 313.99072 1290.6705 2293.9661 3584.6366 0 0 0 2293.9661 + 301.70804 1240.1821 2331.1694 3571.3515 0 0 0 2331.1694 + 300.62599 1235.7343 2325.4367 3561.171 0 0 0 2325.4367 + 292.13495 1200.8316 2315.631 3516.4626 0 0 0 2315.631 + 313.9981 1290.7008 2286.0536 3576.7545 0 0 0 2286.0536 + 300.25311 1234.2015 2324.2379 3558.4394 0 0 0 2324.2379 + 309.3746 1271.6958 2322.2298 3593.9256 0 0 0 2322.2298 + 300.23041 1234.1082 2332.7521 3566.8603 0 0 0 2332.7521 + 302.97054 1245.3716 2303.1689 3548.5405 0 0 0 2303.1689 + 294.77155 1211.6694 2334.5087 3546.1781 0 0 0 2334.5087 + 296.81476 1220.0681 2322.5932 3542.6613 0 0 0 2322.5932 + 301.83238 1240.6932 2345.4841 3586.1773 0 0 0 2345.4841 + 295.0399 1212.7724 2312.3889 3525.1614 0 0 0 2312.3889 + 300.73565 1236.185 2338.8384 3575.0235 0 0 0 2338.8384 + 303.02264 1245.5858 2310.0868 3555.6726 0 0 0 2310.0868 + 302.86404 1244.9339 2332.2001 3577.134 0 0 0 2332.2001 + 293.77916 1207.5901 2293.2799 3500.8701 0 0 0 2293.2799 + 299.30072 1230.2867 2317.5065 3547.7933 0 0 0 2317.5065 + 311.05029 1278.5837 2311.0476 3589.6313 0 0 0 2311.0476 + 293.25646 1205.4416 2314.7398 3520.1814 0 0 0 2314.7398 + 310.49018 1276.2814 2337.4909 3613.7723 0 0 0 2337.4909 + 302.37336 1242.9169 2340.3197 3583.2366 0 0 0 2340.3197 + 297.06862 1221.1116 2323.9136 3545.0252 0 0 0 2323.9136 + 300.54817 1235.4144 2315.2405 3550.6549 0 0 0 2315.2405 + 309.10643 1270.5934 2333.1848 3603.7783 0 0 0 2333.1848 +Loop time of 15.2696 on 1 procs for 5000 steps with 1380 atoms -Performance: 39.543 ns/day, 0.607 hours/ns, 228.837 timesteps/s -99.0% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 56.583 ns/day, 0.424 hours/ns, 327.447 timesteps/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 20.643 | 20.643 | 20.643 | 0.0 | 94.48 -Bond | 0.00086668 | 0.00086668 | 0.00086668 | 0.0 | 0.00 -Neigh | 0.56747 | 0.56747 | 0.56747 | 0.0 | 2.60 -Comm | 0.17074 | 0.17074 | 0.17074 | 0.0 | 0.78 -Output | 0.0020671 | 0.0020671 | 0.0020671 | 0.0 | 0.01 -Modify | 0.43257 | 0.43257 | 0.43257 | 0.0 | 1.98 -Other | | 0.03296 | | | 0.15 +Pair | 14.432 | 14.432 | 14.432 | 0.0 | 94.51 +Bond | 0.00032375 | 0.00032375 | 0.00032375 | 0.0 | 0.00 +Neigh | 0.41541 | 0.41541 | 0.41541 | 0.0 | 2.72 +Comm | 0.0975 | 0.0975 | 0.0975 | 0.0 | 0.64 +Output | 0.0013044 | 0.0013044 | 0.0013044 | 0.0 | 0.01 +Modify | 0.30336 | 0.30336 | 0.30336 | 0.0 | 1.99 +Other | | 0.01973 | | | 0.13 Nlocal: 1380.00 ave 1380 max 1380 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 5865.00 ave 5865 max 5865 min +Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 77120.0 ave 77120 max 77120 min +Neighs: 76949.0 ave 76949 max 76949 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 77120 -Ave neighs/atom = 55.884058 +Total # of neighbors = 76949 +Ave neighs/atom = 55.760145 Ave special neighs/atom = 0.0000000 -Neighbor list builds = 122 +Neighbor list builds = 121 Dangerous builds = 1 # Turn off recentering during production phase @@ -256,45 +256,45 @@ run 1000 generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.022 | 9.022 | 9.022 Mbytes Temp KinEng PotEng TotEng E_bond E_angle E_dihed E_vdwl - 293.75579 1207.4941 2380.9551 3588.4492 0 0 0 2380.9551 - 298.7158 1227.8824 2359.3991 3587.2814 0 0 0 2359.3991 - 302.80266 1244.6815 2388.4042 3633.0858 0 0 0 2388.4042 - 307.6188 1264.4785 2353.3305 3617.8089 0 0 0 2353.3305 - 296.67416 1219.4901 2355.8078 3575.2979 0 0 0 2355.8078 - 293.79477 1207.6543 2402.8039 3610.4582 0 0 0 2402.8039 - 310.5565 1276.554 2401.0407 3677.5947 0 0 0 2401.0407 - 308.50884 1268.137 2353.619 3621.756 0 0 0 2353.619 - 298.84758 1228.4241 2392.9054 3621.3295 0 0 0 2392.9054 - 299.81424 1232.3975 2386.9653 3619.3628 0 0 0 2386.9653 - 310.94967 1278.1702 2361.9869 3640.1571 0 0 0 2361.9869 -Loop time of 3.85351 on 1 procs for 1000 steps with 1380 atoms + 309.10643 1270.5934 2333.1848 3603.7783 0 0 0 2333.1848 + 300.84572 1236.6375 2331.3493 3567.9868 0 0 0 2331.3493 + 300.90599 1236.8852 2337.6775 3574.5627 0 0 0 2337.6775 + 302.77895 1244.5841 2341.7778 3586.362 0 0 0 2341.7778 + 291.66639 1198.9055 2320.3512 3519.2567 0 0 0 2320.3512 + 298.7003 1227.8187 2292.8195 3520.6382 0 0 0 2292.8195 + 301.11163 1237.7305 2310.017 3547.7475 0 0 0 2310.017 + 305.22515 1254.6393 2315.1355 3569.7748 0 0 0 2315.1355 + 295.15921 1213.2629 2310.184 3523.4468 0 0 0 2310.184 + 299.2024 1229.8826 2332.2118 3562.0943 0 0 0 2332.2118 + 302.80078 1244.6738 2320.3763 3565.0502 0 0 0 2320.3763 +Loop time of 3.07208 on 1 procs for 1000 steps with 1380 atoms -Performance: 44.842 ns/day, 0.535 hours/ns, 259.504 timesteps/s -99.7% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 56.249 ns/day, 0.427 hours/ns, 325.512 timesteps/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 3.6349 | 3.6349 | 3.6349 | 0.0 | 94.33 -Bond | 0.00018364 | 0.00018364 | 0.00018364 | 0.0 | 0.00 -Neigh | 0.10319 | 0.10319 | 0.10319 | 0.0 | 2.68 -Comm | 0.025723 | 0.025723 | 0.025723 | 0.0 | 0.67 -Output | 0.016269 | 0.016269 | 0.016269 | 0.0 | 0.42 -Modify | 0.066304 | 0.066304 | 0.066304 | 0.0 | 1.72 -Other | | 0.006982 | | | 0.18 +Pair | 2.8993 | 2.8993 | 2.8993 | 0.0 | 94.37 +Bond | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.00 +Neigh | 0.083502 | 0.083502 | 0.083502 | 0.0 | 2.72 +Comm | 0.019967 | 0.019967 | 0.019967 | 0.0 | 0.65 +Output | 0.012268 | 0.012268 | 0.012268 | 0.0 | 0.40 +Modify | 0.052801 | 0.052801 | 0.052801 | 0.0 | 1.72 +Other | | 0.004203 | | | 0.14 Nlocal: 1380.00 ave 1380 max 1380 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 5894.00 ave 5894 max 5894 min +Nghost: 5860.00 ave 5860 max 5860 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 77157.0 ave 77157 max 77157 min +Neighs: 77055.0 ave 77055 max 77055 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 77157 -Ave neighs/atom = 55.910870 +Total # of neighbors = 77055 +Ave neighs/atom = 55.836957 Ave special neighs/atom = 0.0000000 Neighbor list builds = 24 Dangerous builds = 0 -Total wall time: 0:00:26 +Total wall time: 0:00:19 diff --git a/examples/PACKAGES/local_density/benzene_water/log.27Oct21.benzene_water.g++.4 b/examples/PACKAGES/local_density/benzene_water/log.27Oct21.benzene_water.g++.4 index 2a89780b40..f841181777 100644 --- a/examples/PACKAGES/local_density/benzene_water/log.27Oct21.benzene_water.g++.4 +++ b/examples/PACKAGES/local_density/benzene_water/log.27Oct21.benzene_water.g++.4 @@ -36,7 +36,7 @@ Finding 1-2 1-3 1-4 neighbors ... 0 = max # of 1-4 neighbors 1 = max # of special neighbors special bonds CPU = 0.000 seconds - read_data CPU = 0.003 seconds + read_data CPU = 0.007 seconds velocity all create 3.0000e+02 16611 rot yes dist gaussian # Assign potentials @@ -112,42 +112,42 @@ Neighbor list info ... Per MPI rank memory allocation (min/avg/max) = 8.441 | 8.589 | 8.688 Mbytes Temp KinEng PotEng TotEng E_bond E_angle E_dihed E_vdwl 300 1233.1611 2374.6749 3607.836 0 0 0 2374.6749 - 300 1233.1611 1029.2315 2262.3926 0 0 0 1029.2315 -Loop time of 0.465159 on 4 procs for 90 steps with 1380 atoms + 300 1233.1611 1024.8113 2257.9724 0 0 0 1024.8113 +Loop time of 0.240559 on 4 procs for 74 steps with 1380 atoms -98.3% CPU use with 4 MPI tasks x 1 OpenMP threads +98.5% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: - Stopping criterion = linesearch alpha is zero + Stopping criterion = energy tolerance Energy initial, next-to-last, final = - 2374.67491482358 1029.2314829893 1029.2314829893 - Force two-norm initial, final = 264.24130 21.036662 - Force max component initial, final = 25.270244 7.5408301 - Final line search alpha, max atom move = 4.3177150e-11 3.2559155e-10 - Iterations, force evaluations = 90 202 + 2374.67491482358 1024.89407898645 1024.81130011575 + Force two-norm initial, final = 263.77519 20.459697 + Force max component initial, final = 22.412654 8.6082349 + Final line search alpha, max atom move = 0.027790997 0.23923143 + Iterations, force evaluations = 74 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.30938 | 0.36161 | 0.44348 | 8.9 | 77.74 -Bond | 7.496e-06 | 1.2981e-05 | 1.8699e-05 | 0.0 | 0.00 -Neigh | 0.00086721 | 0.0042845 | 0.0093341 | 5.4 | 0.92 -Comm | 0.0080858 | 0.075631 | 0.14089 | 17.1 | 16.26 +Pair | 0.15928 | 0.1873 | 0.22814 | 6.5 | 77.86 +Bond | 3.857e-06 | 4.4012e-06 | 5.496e-06 | 0.0 | 0.00 +Neigh | 0.00064142 | 0.0028761 | 0.0058864 | 4.2 | 1.20 +Comm | 0.0040776 | 0.039595 | 0.074187 | 12.6 | 16.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0.02362 | | | 5.08 +Other | | 0.01078 | | | 4.48 -Nlocal: 345.000 ave 664 max 145 min +Nlocal: 345.000 ave 664 max 147 min Histogram: 2 0 0 0 0 1 0 0 0 1 -Nghost: 2836.75 ave 4443 max 1191 min +Nghost: 2850.50 ave 4438 max 1208 min Histogram: 1 0 0 1 0 0 1 0 0 1 -Neighs: 19429.0 ave 37734 max 7312 min +Neighs: 19377.5 ave 37718 max 7456 min Histogram: 2 0 0 0 0 1 0 0 0 1 -Total # of neighbors = 77716 -Ave neighs/atom = 56.315942 +Total # of neighbors = 77510 +Ave neighs/atom = 56.166667 Ave special neighs/atom = 0.0000000 -Neighbor list builds = 4 +Neighbor list builds = 3 Dangerous builds = 0 # Set up integration parameters @@ -159,86 +159,86 @@ reset_timestep 0 run 5000 generated 0 of 1 mixed pair_coeff terms from geometric mixing rule WARNING: Fix recenter should come after all other integration fixes (src/fix_recenter.cpp:133) -Per MPI rank memory allocation (min/avg/max) = 7.316 | 7.464 | 7.563 Mbytes +Per MPI rank memory allocation (min/avg/max) = 7.316 | 7.465 | 7.563 Mbytes Temp KinEng PotEng TotEng E_bond E_angle E_dihed E_vdwl - 300 1233.1611 1029.2315 2262.3926 0 0 0 1029.2315 - 265.18991 1090.073 1878.3252 2968.3982 0 0 0 1878.3252 - 304.12211 1250.1052 2105.69 3355.7952 0 0 0 2105.69 - 302.61467 1243.9088 2227.4415 3471.3503 0 0 0 2227.4415 - 308.1928 1266.8379 2226.2374 3493.0754 0 0 0 2226.2374 - 300.17421 1233.8772 2296.803 3530.6802 0 0 0 2296.803 - 292.06857 1200.5587 2335.7126 3536.2713 0 0 0 2335.7126 - 297.90952 1224.5681 2345.6702 3570.2383 0 0 0 2345.6702 - 294.85752 1212.0228 2355.4448 3567.4676 0 0 0 2355.4448 - 301.15823 1237.9221 2370.264 3608.1861 0 0 0 2370.264 - 314.40489 1292.3729 2376.5416 3668.9145 0 0 0 2376.5416 - 310.72125 1277.2312 2390.4042 3667.6355 0 0 0 2390.4042 - 311.57912 1280.7575 2349.4496 3630.2071 0 0 0 2349.4496 - 321.68234 1322.2872 2363.3692 3685.6564 0 0 0 2363.3692 - 291.23554 1197.1345 2342.8227 3539.9572 0 0 0 2342.8227 - 284.55116 1169.6581 2359.9129 3529.571 0 0 0 2359.9129 - 304.73247 1252.6141 2315.7628 3568.3769 0 0 0 2315.7628 - 306.94929 1261.7264 2290.5539 3552.2804 0 0 0 2290.5539 - 297.78932 1224.074 2296.9762 3521.0503 0 0 0 2296.9762 - 294.69384 1211.3499 2358.1814 3569.5313 0 0 0 2358.1814 - 299.74519 1232.1137 2353.0172 3585.131 0 0 0 2353.0172 - 305.14969 1254.3291 2387.2078 3641.5369 0 0 0 2387.2078 - 308.89809 1269.737 2370.2676 3640.0046 0 0 0 2370.2676 - 314.78405 1293.9315 2350.5471 3644.4786 0 0 0 2350.5471 - 295.55098 1214.8732 2411.8143 3626.6875 0 0 0 2411.8143 - 297.87014 1224.4062 2388.5545 3612.9608 0 0 0 2388.5545 - 299.39609 1230.6787 2368.4147 3599.0934 0 0 0 2368.4147 - 304.67061 1252.3598 2379.1491 3631.509 0 0 0 2379.1491 - 306.45428 1259.6917 2372.4715 3632.1632 0 0 0 2372.4715 - 305.28844 1254.8995 2366.3995 3621.299 0 0 0 2366.3995 - 310.45396 1276.1325 2348.2931 3624.4256 0 0 0 2348.2931 - 309.11136 1270.6137 2343.1454 3613.7591 0 0 0 2343.1454 - 294.53472 1210.6959 2341.6814 3552.3773 0 0 0 2341.6814 - 302.25322 1242.4231 2328.8413 3571.2644 0 0 0 2328.8413 - 297.03265 1220.9637 2312.6769 3533.6406 0 0 0 2312.6769 - 287.46871 1181.6508 2335.725 3517.3758 0 0 0 2335.725 - 305.57746 1256.0875 2337.5497 3593.6372 0 0 0 2337.5497 - 298.19499 1225.7416 2352.2051 3577.9467 0 0 0 2352.2051 - 303.96866 1249.4744 2358.772 3608.2464 0 0 0 2358.772 - 312.66902 1285.2376 2345.9235 3631.1611 0 0 0 2345.9235 - 310.89912 1277.9623 2346.6294 3624.5918 0 0 0 2346.6294 - 294.47888 1210.4664 2349.5528 3560.0191 0 0 0 2349.5528 - 314.31262 1291.9937 2345.1845 3637.1782 0 0 0 2345.1845 - 305.20881 1254.5721 2416.0554 3670.6275 0 0 0 2416.0554 - 303.25745 1246.551 2438.1155 3684.6665 0 0 0 2438.1155 - 305.6354 1256.3257 2396.2654 3652.591 0 0 0 2396.2654 - 314.31965 1292.0226 2399.552 3691.5745 0 0 0 2399.552 - 307.04169 1262.1063 2402.2739 3664.3802 0 0 0 2402.2739 - 290.46881 1193.9828 2382.3388 3576.3216 0 0 0 2382.3388 - 305.23755 1254.6903 2405.19 3659.8803 0 0 0 2405.19 - 307.7561 1265.0429 2386.6581 3651.701 0 0 0 2386.6581 -Loop time of 17.4554 on 4 procs for 5000 steps with 1380 atoms + 300 1233.1611 1024.8113 2257.9724 0 0 0 1024.8113 + 263.61917 1083.6164 1866.745 2950.3614 0 0 0 1866.745 + 296.0253 1216.823 2122.8463 3339.6692 0 0 0 2122.8463 + 301.93846 1241.1292 2172.9802 3414.1095 0 0 0 2172.9802 + 293.9491 1208.2887 2205.4892 3413.7779 0 0 0 2205.4892 + 286.33795 1177.0027 2204.8908 3381.8935 0 0 0 2204.8908 + 295.48217 1214.5904 2230.8849 3445.4753 0 0 0 2230.8849 + 293.88908 1208.0419 2218.7563 3426.7982 0 0 0 2218.7563 + 295.13798 1213.1756 2277.4515 3490.6271 0 0 0 2277.4515 + 290.39538 1193.681 2273.4385 3467.1195 0 0 0 2273.4385 + 297.56782 1223.1635 2268.7182 3491.8817 0 0 0 2268.7182 + 306.45578 1259.6978 2289.1507 3548.8486 0 0 0 2289.1507 + 308.54582 1268.289 2284.8514 3553.1404 0 0 0 2284.8514 + 302.17353 1242.0955 2262.5577 3504.6532 0 0 0 2262.5577 + 295.30087 1213.8452 2315.8853 3529.7305 0 0 0 2315.8853 + 308.59197 1268.4787 2291.8314 3560.3101 0 0 0 2291.8314 + 297.75618 1223.9378 2287.2003 3511.1381 0 0 0 2287.2003 + 303.43395 1247.2765 2297.7158 3544.9923 0 0 0 2297.7158 + 307.16233 1262.6021 2255.9769 3518.5791 0 0 0 2255.9769 + 301.34428 1238.6868 2284.416 3523.1028 0 0 0 2284.416 + 295.43209 1214.3846 2294.1043 3508.4889 0 0 0 2294.1043 + 287.86904 1183.2963 2257.0204 3440.3168 0 0 0 2257.0204 + 297.2661 1221.9233 2251.4194 3473.3428 0 0 0 2251.4194 + 298.90221 1228.6486 2261.834 3490.4826 0 0 0 2261.834 + 288.07202 1184.1307 2284.1918 3468.3225 0 0 0 2284.1918 + 300.41201 1234.8547 2303.9573 3538.812 0 0 0 2303.9573 + 283.91279 1167.034 2329.7936 3496.8277 0 0 0 2329.7936 + 297.27507 1221.9602 2337.0516 3559.0118 0 0 0 2337.0516 + 296.22263 1217.6341 2335.6424 3553.2765 0 0 0 2335.6424 + 296.13784 1217.2856 2364.7034 3581.989 0 0 0 2364.7034 + 308.17642 1266.7706 2320.2753 3587.0459 0 0 0 2320.2753 + 310.26592 1275.3596 2301.9318 3577.2914 0 0 0 2301.9318 + 292.97391 1204.2801 2289.8116 3494.0917 0 0 0 2289.8116 + 294.81231 1211.8369 2315.0388 3526.8757 0 0 0 2315.0388 + 298.66155 1227.6594 2317.2844 3544.9437 0 0 0 2317.2844 + 302.77939 1244.5859 2301.2063 3545.7922 0 0 0 2301.2063 + 291.47597 1198.1228 2285.1757 3483.2985 0 0 0 2285.1757 + 286.19045 1176.3964 2265.2665 3441.6629 0 0 0 2265.2665 + 295.58144 1214.9984 2272.3165 3487.315 0 0 0 2272.3165 + 283.86988 1166.8577 2320.6142 3487.4719 0 0 0 2320.6142 + 300.0576 1233.3979 2330.8962 3564.2941 0 0 0 2330.8962 + 299.86413 1232.6026 2321.2281 3553.8308 0 0 0 2321.2281 + 292.79017 1203.5248 2334.2308 3537.7557 0 0 0 2334.2308 + 291.5027 1198.2327 2335.2119 3533.4446 0 0 0 2335.2119 + 299.55471 1231.3307 2332.5216 3563.8524 0 0 0 2332.5216 + 293.29613 1205.6046 2295.3263 3500.9309 0 0 0 2295.3263 + 303.13151 1246.0333 2310.0548 3556.0881 0 0 0 2310.0548 + 298.83954 1228.391 2297.3117 3525.7027 0 0 0 2297.3117 + 297.44775 1222.67 2307.2483 3529.9183 0 0 0 2307.2483 + 309.59874 1272.6171 2309.2439 3581.861 0 0 0 2309.2439 + 307.47844 1263.9015 2274.998 3538.8995 0 0 0 2274.998 +Loop time of 11.2235 on 4 procs for 5000 steps with 1380 atoms -Performance: 49.498 ns/day, 0.485 hours/ns, 286.445 timesteps/s -95.4% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 76.982 ns/day, 0.312 hours/ns, 445.495 timesteps/s +98.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 11.548 | 13.243 | 15.862 | 48.1 | 75.87 -Bond | 0.00034133 | 0.00041399 | 0.00051148 | 0.0 | 0.00 -Neigh | 0.040843 | 0.19583 | 0.431 | 36.7 | 1.12 -Comm | 0.6407 | 2.8387 | 4.9175 | 89.8 | 16.26 -Output | 0.0014477 | 0.010298 | 0.032363 | 12.6 | 0.06 -Modify | 0.40772 | 1.0577 | 2.8132 | 98.7 | 6.06 -Other | | 0.1098 | | | 0.63 +Pair | 7.1444 | 8.5074 | 10.534 | 44.9 | 75.80 +Bond | 0.00017048 | 0.00020672 | 0.00030488 | 0.0 | 0.00 +Neigh | 0.026174 | 0.12108 | 0.26052 | 28.2 | 1.08 +Comm | 0.21788 | 1.8597 | 3.3375 | 81.2 | 16.57 +Output | 0.0008989 | 0.0069895 | 0.021647 | 10.2 | 0.06 +Modify | 0.19418 | 0.7044 | 2.1378 | 98.6 | 6.28 +Other | | 0.02368 | | | 0.21 -Nlocal: 345.000 ave 683 max 143 min +Nlocal: 345.000 ave 678 max 148 min Histogram: 2 0 0 0 1 0 0 0 0 1 -Nghost: 2860.00 ave 4457 max 1216 min +Nghost: 2854.25 ave 4464 max 1181 min Histogram: 1 0 0 1 0 0 1 0 0 1 -Neighs: 19372.2 ave 38813 max 7144 min +Neighs: 19366.8 ave 38533 max 7481 min Histogram: 2 0 0 0 0 1 0 0 0 1 -Total # of neighbors = 77489 -Ave neighs/atom = 56.151449 +Total # of neighbors = 77467 +Ave neighs/atom = 56.135507 Ave special neighs/atom = 0.0000000 -Neighbor list builds = 123 +Neighbor list builds = 121 Dangerous builds = 1 # Turn off recentering during production phase @@ -253,47 +253,47 @@ dump_modify myDump sort id reset_timestep 0 run 1000 generated 0 of 1 mixed pair_coeff terms from geometric mixing rule -Per MPI rank memory allocation (min/avg/max) = 8.640 | 8.791 | 8.895 Mbytes +Per MPI rank memory allocation (min/avg/max) = 8.640 | 8.791 | 8.894 Mbytes Temp KinEng PotEng TotEng E_bond E_angle E_dihed E_vdwl - 307.7561 1265.0429 2386.6581 3651.701 0 0 0 2386.6581 - 306.2186 1258.7229 2371.3144 3630.0373 0 0 0 2371.3144 - 309.32547 1271.4938 2358.0777 3629.5715 0 0 0 2358.0777 - 303.23297 1246.4504 2394.0277 3640.4781 0 0 0 2394.0277 - 299.98244 1233.0889 2372.4799 3605.5689 0 0 0 2372.4799 - 303.00349 1245.5071 2378.7054 3624.2125 0 0 0 2378.7054 - 300.25892 1234.2254 2375.314 3609.5394 0 0 0 2375.314 - 299.66684 1231.7917 2350.7012 3582.4928 0 0 0 2350.7012 - 300.19054 1233.9443 2353.5112 3587.4556 0 0 0 2353.5112 - 295.45586 1214.4823 2367.8741 3582.3564 0 0 0 2367.8741 - 301.37866 1238.8281 2353.9228 3592.7509 0 0 0 2353.9228 -Loop time of 3.11832 on 4 procs for 1000 steps with 1380 atoms + 307.47844 1263.9015 2274.998 3538.8995 0 0 0 2274.998 + 309.46142 1272.0526 2274.8499 3546.9026 0 0 0 2274.8499 + 300.70977 1236.0787 2301.0588 3537.1374 0 0 0 2301.0588 + 300.53659 1235.3668 2316.1008 3551.4675 0 0 0 2316.1008 + 300.48582 1235.1581 2296.3009 3531.459 0 0 0 2296.3009 + 299.2618 1230.1267 2325.7501 3555.8768 0 0 0 2325.7501 + 303.00905 1245.5299 2321.8238 3567.3537 0 0 0 2321.8238 + 300.07018 1233.4496 2339.2833 3572.7329 0 0 0 2339.2833 + 304.20292 1250.4374 2353.1018 3603.5392 0 0 0 2353.1018 + 304.19487 1250.4043 2334.5087 3584.913 0 0 0 2334.5087 + 294.24283 1209.4961 2335.0535 3544.5496 0 0 0 2335.0535 +Loop time of 2.90512 on 4 procs for 1000 steps with 1380 atoms -Performance: 55.414 ns/day, 0.433 hours/ns, 320.685 timesteps/s -98.7% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 59.481 ns/day, 0.403 hours/ns, 344.220 timesteps/s +98.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.1016 | 2.4316 | 2.9115 | 22.0 | 77.98 -Bond | 5.7434e-05 | 7.7061e-05 | 9.8781e-05 | 0.0 | 0.00 -Neigh | 0.0085809 | 0.04009 | 0.080657 | 15.8 | 1.29 -Comm | 0.063574 | 0.51668 | 0.94055 | 45.3 | 16.57 -Output | 0.010522 | 0.011868 | 0.01519 | 1.8 | 0.38 -Modify | 0.01113 | 0.025305 | 0.045851 | 9.0 | 0.81 -Other | | 0.09266 | | | 2.97 +Pair | 1.8627 | 2.2082 | 2.7289 | 22.6 | 76.01 +Bond | 4.042e-05 | 5.3677e-05 | 8.4044e-05 | 0.0 | 0.00 +Neigh | 0.0066184 | 0.030172 | 0.064523 | 13.9 | 1.04 +Comm | 0.05914 | 0.51145 | 0.86887 | 40.7 | 17.61 +Output | 0.0057814 | 0.0073478 | 0.011158 | 2.6 | 0.25 +Modify | 0.0085337 | 0.020869 | 0.042248 | 9.4 | 0.72 +Other | | 0.127 | | | 4.37 -Nlocal: 345.000 ave 682 max 143 min +Nlocal: 345.000 ave 682 max 147 min Histogram: 2 0 0 0 1 0 0 0 0 1 -Nghost: 2858.25 ave 4424 max 1221 min +Nghost: 2836.25 ave 4427 max 1175 min Histogram: 1 0 0 1 0 0 1 0 0 1 -Neighs: 19316.5 ave 38673 max 7133 min -Histogram: 2 0 0 0 0 1 0 0 0 1 +Neighs: 19249.8 ave 38683 max 7433 min +Histogram: 2 0 0 0 1 0 0 0 0 1 -Total # of neighbors = 77266 -Ave neighs/atom = 55.989855 +Total # of neighbors = 76999 +Ave neighs/atom = 55.796377 Ave special neighs/atom = 0.0000000 -Neighbor list builds = 24 +Neighbor list builds = 23 Dangerous builds = 0 -Total wall time: 0:00:21 +Total wall time: 0:00:14 diff --git a/examples/PACKAGES/local_density/methanol_implicit_water/log.27Oct21.methanol_implicit_water.g++.1 b/examples/PACKAGES/local_density/methanol_implicit_water/log.27Oct21.methanol_implicit_water.g++.1 index 2e2cfe00da..3048264818 100644 --- a/examples/PACKAGES/local_density/methanol_implicit_water/log.27Oct21.methanol_implicit_water.g++.1 +++ b/examples/PACKAGES/local_density/methanol_implicit_water/log.27Oct21.methanol_implicit_water.g++.1 @@ -34,7 +34,7 @@ Finding 1-2 1-3 1-4 neighbors ... 0 = max # of 1-4 neighbors 1 = max # of special neighbors special bonds CPU = 0.001 seconds - read_data CPU = 0.013 seconds + read_data CPU = 0.016 seconds velocity all create 3.0000e+02 12142 rot yes dist gaussian # Assign potentials @@ -103,44 +103,44 @@ Neighbor list info ... Per MPI rank memory allocation (min/avg/max) = 9.535 | 9.535 | 9.535 Mbytes TotEng KinEng PotEng Temp E_vdwl 1283.8556 2234.7133 -950.85771 300 -950.85771 - -9.7958217 2234.7133 -2244.5091 300 -2244.5091 - -124.06884 2234.7133 -2358.7821 300 -2358.7821 - -147.62166 2234.7133 -2382.335 300 -2382.335 -Loop time of 1.62821 on 1 procs for 241 steps with 2500 atoms + -10.187232 2234.7133 -2244.9005 300 -2244.9005 + -124.79406 2234.7133 -2359.5074 300 -2359.5074 + -126.7619 2234.7133 -2361.4752 300 -2361.4752 +Loop time of 3.74581 on 1 procs for 205 steps with 2500 atoms -99.9% CPU use with 1 MPI tasks x 1 OpenMP threads +99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = - -950.857712502514 -2382.10870675249 -2382.33495251609 - Force two-norm initial, final = 135.23808 2.6585717 - Force max component initial, final = 14.083102 1.1756489 - Final line search alpha, max atom move = 0.17024312 0.20014614 - Iterations, force evaluations = 241 265 + -950.857712502514 -2361.24417962983 -2361.47519428972 + Force two-norm initial, final = 135.25170 2.8038329 + Force max component initial, final = 14.083102 1.1154133 + Final line search alpha, max atom move = 0.16981022 0.18940857 + Iterations, force evaluations = 205 223 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.5428 | 1.5428 | 1.5428 | 0.0 | 94.75 -Bond | 2.5869e-05 | 2.5869e-05 | 2.5869e-05 | 0.0 | 0.00 -Neigh | 0.063379 | 0.063379 | 0.063379 | 0.0 | 3.89 -Comm | 0.0064436 | 0.0064436 | 0.0064436 | 0.0 | 0.40 -Output | 6.1984e-05 | 6.1984e-05 | 6.1984e-05 | 0.0 | 0.00 +Pair | 3.5678 | 3.5678 | 3.5678 | 0.0 | 95.25 +Bond | 7.5831e-05 | 7.5831e-05 | 7.5831e-05 | 0.0 | 0.00 +Neigh | 0.12962 | 0.12962 | 0.12962 | 0.0 | 3.46 +Comm | 0.019204 | 0.019204 | 0.019204 | 0.0 | 0.51 +Output | 0.00023948 | 0.00023948 | 0.00023948 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0.01554 | | | 0.95 +Other | | 0.02886 | | | 0.77 Nlocal: 2500.00 ave 2500 max 2500 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 6692.00 ave 6692 max 6692 min +Nghost: 6729.00 ave 6729 max 6729 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 265654.0 ave 265654 max 265654 min +Neighs: 265637.0 ave 265637 max 265637 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 265654 -Ave neighs/atom = 106.26160 +Total # of neighbors = 265637 +Ave neighs/atom = 106.25480 Ave special neighs/atom = 0.0000000 -Neighbor list builds = 12 +Neighbor list builds = 11 Dangerous builds = 0 #set up integration parameters @@ -158,36 +158,36 @@ run 2000 WARNING: Fix recenter should come after all other integration fixes (src/fix_recenter.cpp:133) Per MPI rank memory allocation (min/avg/max) = 8.410 | 8.410 | 8.410 Mbytes TotEng KinEng PotEng Temp E_vdwl - -147.62166 2234.7133 -2382.335 300 -2382.335 - 537.85671 2048.4261 -1510.5694 274.9918 -1510.5694 - 965.63232 2159.0283 -1193.396 289.83963 -1193.396 - 1134.2224 2219.4775 -1085.2551 297.95466 -1085.2551 - 1179.7829 2223.7806 -1043.9976 298.53233 -1043.9976 - 1283.8992 2276.5007 -992.60147 305.60976 -992.60147 - 1258.5839 2233.2201 -974.63621 299.79954 -974.63621 - 1284.986 2226.9462 -941.96019 298.95731 -941.96019 - 1283.0707 2242.5034 -959.43275 301.04579 -959.43275 - 1243.5964 2234.6938 -991.09745 299.99739 -991.09745 - 1268.8458 2223.4431 -954.59731 298.48702 -954.59731 -Loop time of 9.51867 on 1 procs for 2000 steps with 2500 atoms + -126.7619 2234.7133 -2361.4752 300 -2361.4752 + 517.05047 2015.8636 -1498.8131 270.62043 -1498.8131 + 931.78263 2135.4332 -1203.6506 286.6721 -1203.6506 + 1162.6209 2242.1662 -1079.5453 301.00051 -1079.5453 + 1164.2129 2211.6204 -1047.4075 296.89989 -1047.4075 + 1258.0085 2286.5942 -1028.5857 306.96477 -1028.5857 + 1231.1937 2200.814 -969.62032 295.44917 -969.62032 + 1251.2144 2245.0533 -993.83885 301.3881 -993.83885 + 1237.2495 2239.8802 -1002.6307 300.69363 -1002.6307 + 1232.3342 2224.3415 -992.00722 298.60763 -992.00722 + 1235.3228 2197.191 -961.86817 294.9628 -961.86817 +Loop time of 23.6478 on 1 procs for 2000 steps with 2500 atoms -Performance: 18.154 ns/day, 1.322 hours/ns, 210.113 timesteps/s -99.9% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 7.307 ns/day, 3.284 hours/ns, 84.575 timesteps/s +99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 9.1412 | 9.1412 | 9.1412 | 0.0 | 96.03 -Bond | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 -Neigh | 0.10535 | 0.10535 | 0.10535 | 0.0 | 1.11 -Comm | 0.040353 | 0.040353 | 0.040353 | 0.0 | 0.42 -Output | 0.00030119 | 0.00030119 | 0.00030119 | 0.0 | 0.00 -Modify | 0.21926 | 0.21926 | 0.21926 | 0.0 | 2.30 -Other | | 0.01203 | | | 0.13 +Pair | 22.797 | 22.797 | 22.797 | 0.0 | 96.40 +Bond | 0.00070412 | 0.00070412 | 0.00070412 | 0.0 | 0.00 +Neigh | 0.2249 | 0.2249 | 0.2249 | 0.0 | 0.95 +Comm | 0.12259 | 0.12259 | 0.12259 | 0.0 | 0.52 +Output | 0.00088925 | 0.00088925 | 0.00088925 | 0.0 | 0.00 +Modify | 0.46447 | 0.46447 | 0.46447 | 0.0 | 1.96 +Other | | 0.03711 | | | 0.16 Nlocal: 2500.00 ave 2500 max 2500 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 6694.00 ave 6694 max 6694 min +Nghost: 6752.00 ave 6752 max 6752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 265940.0 ave 265940 max 265940 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -213,47 +213,47 @@ thermo 1000 thermo_style custom etotal ke pe temp evdwl run 10000 generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Per MPI rank memory allocation (min/avg/max) = 9.917 | 9.917 | 9.917 Mbytes +Per MPI rank memory allocation (min/avg/max) = 9.918 | 9.918 | 9.918 Mbytes TotEng KinEng PotEng Temp E_vdwl - 1268.8458 2223.4431 -954.59731 298.48702 -954.59731 - 1316.5359 2251.6787 -935.14283 302.27753 -935.14283 - 1354.5001 2297.0836 -942.5835 308.37293 -942.5835 - 1310.7793 2244.4215 -933.64213 301.30328 -933.64213 - 1240.9316 2199.0235 -958.09194 295.20881 -958.09194 - 1322.2028 2224.6711 -902.46825 298.65188 -902.46825 - 1295.6764 2239.5464 -943.87002 300.64882 -943.87002 - 1264.7686 2193.8137 -929.04513 294.50942 -929.04513 - 1332.726 2225.0636 -892.33763 298.70457 -892.33763 - 1300.8091 2245.0291 -944.22001 301.38485 -944.22001 - 1283.7858 2263.1178 -979.33199 303.81317 -979.33199 -Loop time of 48.4805 on 1 procs for 10000 steps with 2500 atoms + 1235.3228 2197.191 -961.86817 294.9628 -961.86817 + 1289.8463 2236.1425 -946.29622 300.19186 -946.29622 + 1348.0825 2305.0295 -956.94703 309.43963 -956.94703 + 1279.5478 2241.1582 -961.61041 300.86521 -961.61041 + 1231.8597 2201.9591 -970.09949 295.60291 -970.09949 + 1277.3424 2221.3696 -944.02725 298.20867 -944.02725 + 1296.0116 2222.0998 -926.08818 298.3067 -926.08818 + 1266.2849 2206.3727 -940.08782 296.1954 -940.08782 + 1313.2808 2260.5077 -947.22683 303.46278 -947.22683 + 1309.3076 2234.3895 -925.08198 299.95654 -925.08198 + 1275.9792 2221.3037 -945.32449 298.19982 -945.32449 +Loop time of 67.3224 on 1 procs for 10000 steps with 2500 atoms -Performance: 17.822 ns/day, 1.347 hours/ns, 206.269 timesteps/s -98.9% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 12.834 ns/day, 1.870 hours/ns, 148.539 timesteps/s +99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 46.382 | 46.382 | 46.382 | 0.0 | 95.67 -Bond | 0.00067195 | 0.00067195 | 0.00067195 | 0.0 | 0.00 -Neigh | 0.5527 | 0.5527 | 0.5527 | 0.0 | 1.14 -Comm | 0.20936 | 0.20936 | 0.20936 | 0.0 | 0.43 -Output | 0.3089 | 0.3089 | 0.3089 | 0.0 | 0.64 -Modify | 0.96229 | 0.96229 | 0.96229 | 0.0 | 1.98 -Other | | 0.06462 | | | 0.13 +Pair | 64.476 | 64.476 | 64.476 | 0.0 | 95.77 +Bond | 0.0014504 | 0.0014504 | 0.0014504 | 0.0 | 0.00 +Neigh | 0.71333 | 0.71333 | 0.71333 | 0.0 | 1.06 +Comm | 0.32846 | 0.32846 | 0.32846 | 0.0 | 0.49 +Output | 0.46997 | 0.46997 | 0.46997 | 0.0 | 0.70 +Modify | 1.2336 | 1.2336 | 1.2336 | 0.0 | 1.83 +Other | | 0.09996 | | | 0.15 Nlocal: 2500.00 ave 2500 max 2500 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 6717.00 ave 6717 max 6717 min +Nghost: 6662.00 ave 6662 max 6662 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 265687.0 ave 265687 max 265687 min +Neighs: 265774.0 ave 265774 max 265774 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 265687 -Ave neighs/atom = 106.27480 +Total # of neighbors = 265774 +Ave neighs/atom = 106.30960 Ave special neighs/atom = 0.0000000 Neighbor list builds = 104 Dangerous builds = 0 -Total wall time: 0:00:59 +Total wall time: 0:01:34 diff --git a/examples/PACKAGES/local_density/methanol_implicit_water/log.27Oct21.methanol_implicit_water.g++.4 b/examples/PACKAGES/local_density/methanol_implicit_water/log.27Oct21.methanol_implicit_water.g++.4 index 7b6b97ad61..9467e7f9bf 100644 --- a/examples/PACKAGES/local_density/methanol_implicit_water/log.27Oct21.methanol_implicit_water.g++.4 +++ b/examples/PACKAGES/local_density/methanol_implicit_water/log.27Oct21.methanol_implicit_water.g++.4 @@ -34,7 +34,7 @@ Finding 1-2 1-3 1-4 neighbors ... 0 = max # of 1-4 neighbors 1 = max # of special neighbors special bonds CPU = 0.000 seconds - read_data CPU = 0.003 seconds + read_data CPU = 0.005 seconds velocity all create 3.0000e+02 12142 rot yes dist gaussian # Assign potentials @@ -103,44 +103,44 @@ Neighbor list info ... Per MPI rank memory allocation (min/avg/max) = 7.855 | 7.855 | 7.855 Mbytes TotEng KinEng PotEng Temp E_vdwl 1283.8556 2234.7133 -950.85771 300 -950.85771 - -9.4401685 2234.7133 -2244.1535 300 -2244.1535 - -122.80029 2234.7133 -2357.5136 300 -2357.5136 - -146.96064 2234.7133 -2381.6739 300 -2381.6739 -Loop time of 0.498841 on 4 procs for 241 steps with 2500 atoms + -10.187232 2234.7133 -2244.9005 300 -2244.9005 + -124.3661 2234.7133 -2359.0794 300 -2359.0794 + -146.7158 2234.7133 -2381.4291 300 -2381.4291 +Loop time of 0.528503 on 4 procs for 244 steps with 2500 atoms -99.6% CPU use with 4 MPI tasks x 1 OpenMP threads +99.7% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = - -950.857712502527 -2381.44072433077 -2381.67393909809 - Force two-norm initial, final = 135.21195 1.9890578 - Force max component initial, final = 14.083102 0.35498472 - Final line search alpha, max atom move = 0.22126422 0.078545415 - Iterations, force evaluations = 241 266 + -950.857712502527 -2381.2294195605 -2381.42909821383 + Force two-norm initial, final = 135.25170 2.3117934 + Force max component initial, final = 14.083102 0.60833889 + Final line search alpha, max atom move = 0.18347073 0.11161238 + Iterations, force evaluations = 244 278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.45851 | 0.46126 | 0.46421 | 0.3 | 92.47 -Bond | 8.964e-06 | 1.0965e-05 | 1.3252e-05 | 0.0 | 0.00 -Neigh | 0.017003 | 0.017754 | 0.018391 | 0.4 | 3.56 -Comm | 0.010352 | 0.013856 | 0.017292 | 2.1 | 2.78 -Output | 3.7232e-05 | 4.2203e-05 | 5.6379e-05 | 0.0 | 0.01 +Pair | 0.48518 | 0.48843 | 0.49223 | 0.4 | 92.42 +Bond | 1.0084e-05 | 1.0861e-05 | 1.1483e-05 | 0.0 | 0.00 +Neigh | 0.018199 | 0.019153 | 0.020036 | 0.5 | 3.62 +Comm | 0.010229 | 0.014832 | 0.018994 | 2.6 | 2.81 +Output | 3.7985e-05 | 4.2069e-05 | 5.3874e-05 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0.005917 | | | 1.19 +Other | | 0.006032 | | | 1.14 -Nlocal: 625.000 ave 643 max 609 min +Nlocal: 625.000 ave 638 max 618 min +Histogram: 2 0 0 0 1 0 0 0 0 1 +Nghost: 3613.75 ave 3640 max 3580 min +Histogram: 1 0 0 0 1 0 0 0 1 1 +Neighs: 66411.2 ave 70713 max 62416 min Histogram: 1 0 1 0 0 0 1 0 0 1 -Nghost: 3592.25 ave 3614 max 3560 min -Histogram: 1 0 0 0 0 1 0 0 1 1 -Neighs: 66421.2 ave 71727 max 62557 min -Histogram: 2 0 0 0 0 0 1 0 0 1 -Total # of neighbors = 265685 -Ave neighs/atom = 106.27400 +Total # of neighbors = 265645 +Ave neighs/atom = 106.25800 Ave special neighs/atom = 0.0000000 -Neighbor list builds = 12 +Neighbor list builds = 13 Dangerous builds = 0 #set up integration parameters @@ -158,42 +158,42 @@ run 2000 WARNING: Fix recenter should come after all other integration fixes (src/fix_recenter.cpp:133) Per MPI rank memory allocation (min/avg/max) = 6.730 | 6.730 | 6.731 Mbytes TotEng KinEng PotEng Temp E_vdwl - -146.96064 2234.7133 -2381.6739 300 -2381.6739 - 599.48689 2124.6561 -1525.1692 285.22532 -1525.1692 - 951.02252 2176.9553 -1225.9328 292.24625 -1225.9328 - 1124.1537 2216.3745 -1092.2209 297.53811 -1092.2209 - 1255.0922 2291.8755 -1036.7833 307.67376 -1036.7833 - 1214.4874 2210.1494 -995.66199 296.7024 -995.66199 - 1271.549 2224.6855 -953.13648 298.65381 -953.13648 - 1307.661 2233.6901 -926.02913 299.86264 -926.02913 - 1240.6625 2196.6116 -955.94904 294.88502 -955.94904 - 1323.5685 2270.4712 -946.90268 304.80033 -946.90268 - 1303.6912 2251.0445 -947.35323 302.19239 -947.35323 -Loop time of 2.95451 on 4 procs for 2000 steps with 2500 atoms + -146.7158 2234.7133 -2381.4291 300 -2381.4291 + 540.68168 2041.44 -1500.7584 274.05395 -1500.7584 + 945.4949 2163.7509 -1218.256 290.47363 -1218.256 + 1118.7729 2195.7579 -1076.985 294.77042 -1076.985 + 1215.0058 2233.2445 -1018.2387 299.80282 -1018.2387 + 1251.8045 2240.8439 -989.03944 300.823 -989.03944 + 1206.649 2149.5807 -942.93169 288.57134 -942.93169 + 1290.6111 2248.3623 -957.75117 301.83231 -957.75117 + 1312.8944 2219.147 -906.25264 297.9103 -906.25264 + 1260.002 2211.4176 -951.41561 296.87266 -951.41561 + 1335.0956 2270.1367 -935.04108 304.75543 -935.04108 +Loop time of 3.56721 on 4 procs for 2000 steps with 2500 atoms -Performance: 58.487 ns/day, 0.410 hours/ns, 676.931 timesteps/s -99.7% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 48.441 ns/day, 0.495 hours/ns, 560.663 timesteps/s +99.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.7367 | 2.756 | 2.7834 | 1.0 | 93.28 -Bond | 6.6059e-05 | 7.0557e-05 | 7.8303e-05 | 0.0 | 0.00 -Neigh | 0.028439 | 0.029542 | 0.030829 | 0.5 | 1.00 -Comm | 0.068091 | 0.096506 | 0.1167 | 5.8 | 3.27 -Output | 0.00018063 | 0.00020758 | 0.00027798 | 0.0 | 0.01 -Modify | 0.0654 | 0.065679 | 0.065809 | 0.1 | 2.22 -Other | | 0.006553 | | | 0.22 +Pair | 3.3122 | 3.3399 | 3.3633 | 1.0 | 93.63 +Bond | 7.5941e-05 | 8.062e-05 | 8.7627e-05 | 0.0 | 0.00 +Neigh | 0.03524 | 0.036666 | 0.037864 | 0.6 | 1.03 +Comm | 0.080116 | 0.10444 | 0.13373 | 6.1 | 2.93 +Output | 0.00019977 | 0.00022502 | 0.00029007 | 0.0 | 0.01 +Modify | 0.077781 | 0.078206 | 0.078752 | 0.1 | 2.19 +Other | | 0.007641 | | | 0.21 Nlocal: 625.000 ave 637 max 616 min -Histogram: 2 0 0 0 0 0 1 0 0 1 -Nghost: 3605.00 ave 3622 max 3584 min -Histogram: 1 0 1 0 0 0 0 0 0 2 -Neighs: 66474.2 ave 71000 max 62801 min -Histogram: 1 1 0 0 0 0 1 0 0 1 +Histogram: 1 0 1 0 1 0 0 0 0 1 +Nghost: 3597.25 ave 3610 max 3586 min +Histogram: 1 0 1 0 0 0 1 0 0 1 +Neighs: 66468.2 ave 69230 max 62721 min +Histogram: 1 0 0 1 0 0 0 0 0 2 -Total # of neighbors = 265897 -Ave neighs/atom = 106.35880 +Total # of neighbors = 265873 +Ave neighs/atom = 106.34920 Ave special neighs/atom = 0.0000000 Neighbor list builds = 20 Dangerous builds = 0 @@ -215,45 +215,45 @@ run 10000 generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 8.071 | 8.071 | 8.071 Mbytes TotEng KinEng PotEng Temp E_vdwl - 1303.6912 2251.0445 -947.35323 302.19239 -947.35323 - 1303.261 2239.1583 -935.89729 300.59672 -935.89729 - 1424.774 2323.5004 -898.72637 311.91926 -898.72637 - 1284.1578 2196.6712 -912.51339 294.89302 -912.51339 - 1300.0421 2226.2016 -926.15949 298.85735 -926.15949 - 1312.6498 2256.5133 -943.86352 302.92655 -943.86352 - 1336.2952 2266.6579 -930.36267 304.28841 -930.36267 - 1301.8361 2248.4166 -946.58057 301.83961 -946.58057 - 1311.1461 2231.3093 -920.16317 299.54303 -920.16317 - 1379.406 2276.2942 -896.88827 305.58205 -896.88827 - 1305.5794 2241.899 -936.31962 300.96465 -936.31962 -Loop time of 20.352 on 4 procs for 10000 steps with 2500 atoms + 1335.0956 2270.1367 -935.04108 304.75543 -935.04108 + 1266.2305 2227.2123 -960.98186 298.99303 -960.98186 + 1304.2289 2238.1343 -933.90544 300.45925 -933.90544 + 1311.3201 2232.0862 -920.7661 299.64733 -920.7661 + 1289.9028 2241.3533 -951.45049 300.89139 -951.45049 + 1314.2234 2244.8514 -930.62797 301.361 -930.62797 + 1282.2744 2240.6716 -958.39719 300.79987 -958.39719 + 1239.302 2181.5711 -942.2691 292.86591 -942.2691 + 1327.0954 2242.6441 -915.54875 301.06468 -915.54875 + 1334.9799 2239.6841 -904.70423 300.66731 -904.70423 + 1320.6105 2263.4912 -942.88066 303.8633 -942.88066 +Loop time of 23.3399 on 4 procs for 10000 steps with 2500 atoms -Performance: 42.453 ns/day, 0.565 hours/ns, 491.352 timesteps/s -99.4% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 37.018 ns/day, 0.648 hours/ns, 428.451 timesteps/s +99.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 18.732 | 18.812 | 19.031 | 2.9 | 92.43 -Bond | 0.00040507 | 0.00043028 | 0.00046819 | 0.0 | 0.00 -Neigh | 0.18389 | 0.19009 | 0.20356 | 1.8 | 0.93 -Comm | 0.54247 | 0.76034 | 0.84695 | 14.5 | 3.74 -Output | 0.099103 | 0.11843 | 0.17457 | 9.4 | 0.58 -Modify | 0.31601 | 0.33337 | 0.35741 | 2.9 | 1.64 -Other | | 0.1378 | | | 0.68 +Pair | 21.343 | 21.606 | 21.766 | 3.7 | 92.57 +Bond | 0.00045963 | 0.0004817 | 0.0005083 | 0.0 | 0.00 +Neigh | 0.20708 | 0.22081 | 0.22733 | 1.7 | 0.95 +Comm | 0.63014 | 0.80326 | 1.0801 | 19.8 | 3.44 +Output | 0.11791 | 0.14443 | 0.22211 | 11.8 | 0.62 +Modify | 0.37291 | 0.389 | 0.41719 | 2.7 | 1.67 +Other | | 0.1761 | | | 0.75 -Nlocal: 625.000 ave 649 max 609 min -Histogram: 1 0 1 1 0 0 0 0 0 1 -Nghost: 3606.75 ave 3631 max 3571 min -Histogram: 1 0 0 0 0 1 0 0 1 1 -Neighs: 66515.0 ave 72591 max 63412 min -Histogram: 2 0 0 1 0 0 0 0 0 1 +Nlocal: 625.000 ave 636 max 613 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Nghost: 3597.00 ave 3613 max 3580 min +Histogram: 1 0 0 1 0 0 0 1 0 1 +Neighs: 66408.5 ave 69186 max 61728 min +Histogram: 1 0 0 0 0 0 1 0 1 1 -Total # of neighbors = 266060 -Ave neighs/atom = 106.42400 +Total # of neighbors = 265634 +Ave neighs/atom = 106.25360 Ave special neighs/atom = 0.0000000 -Neighbor list builds = 104 +Neighbor list builds = 102 Dangerous builds = 0 -Total wall time: 0:00:23 +Total wall time: 0:00:27 diff --git a/src/MANYBODY/pair_local_density.cpp b/src/MANYBODY/pair_local_density.cpp index 3d4842c34c..26b24d8445 100644 --- a/src/MANYBODY/pair_local_density.cpp +++ b/src/MANYBODY/pair_local_density.cpp @@ -811,8 +811,8 @@ void PairLocalDensity::parse_file(char *filename) { communication routines ------------------------------------------------------------------------- */ -int PairLocalDensity::pack_comm(int n, int *list, double *buf, - int /* pbc_flag */, int * /* pbc */) { +int PairLocalDensity::pack_forward_comm(int n, int *list, double *buf, + int /* pbc_flag */, int * /* pbc */) { int i,j,k; int m; @@ -829,7 +829,7 @@ int PairLocalDensity::pack_comm(int n, int *list, double *buf, /* ---------------------------------------------------------------------- */ -void PairLocalDensity::unpack_comm(int n, int first, double *buf) { +void PairLocalDensity::unpack_forward_comm(int n, int first, double *buf) { int i,k,m,last; diff --git a/src/MANYBODY/pair_local_density.h b/src/MANYBODY/pair_local_density.h index ab968bdc4a..ef67d2c084 100644 --- a/src/MANYBODY/pair_local_density.h +++ b/src/MANYBODY/pair_local_density.h @@ -39,8 +39,8 @@ class PairLocalDensity : public Pair { double init_one(int, int); double single(int, int, int, int, double, double, double, double &); - virtual int pack_comm(int, int *, double *, int, int *); - virtual void unpack_comm(int, int, double *); + virtual int pack_forward_comm(int, int *, double *, int, int *); + virtual void unpack_forward_comm(int, int, double *); int pack_reverse_comm(int, int, double *); void unpack_reverse_comm(int, int *, double *); double memory_usage();