From 0ad66ecb89dce218a842d609e455151826120b55 Mon Sep 17 00:00:00 2001 From: dstelter92 Date: Wed, 14 Jun 2017 12:18:22 -0400 Subject: [PATCH 1/3] Added compute_scalar to fix_grem for easier output managment, updated example to show use --- examples/USER/misc/grem/lj-temper/.gitignore | 3 + .../USER/misc/grem/lj-temper/0/log.lammps.0 | 1151 +++++++++++++++-- .../USER/misc/grem/lj-temper/1/log.lammps.1 | 1151 +++++++++++++++-- .../USER/misc/grem/lj-temper/2/log.lammps.2 | 1151 +++++++++++++++-- .../USER/misc/grem/lj-temper/3/log.lammps.3 | 1151 +++++++++++++++-- .../USER/misc/grem/lj-temper/in.gREM-temper | 9 +- src/USER-MISC/fix_grem.cpp | 12 +- src/USER-MISC/fix_grem.h | 1 + 8 files changed, 4133 insertions(+), 496 deletions(-) create mode 100644 examples/USER/misc/grem/lj-temper/.gitignore diff --git a/examples/USER/misc/grem/lj-temper/.gitignore b/examples/USER/misc/grem/lj-temper/.gitignore new file mode 100644 index 0000000000..f1c803002c --- /dev/null +++ b/examples/USER/misc/grem/lj-temper/.gitignore @@ -0,0 +1,3 @@ +/run.sh +/screen.* +/log.lammps.* diff --git a/examples/USER/misc/grem/lj-temper/0/log.lammps.0 b/examples/USER/misc/grem/lj-temper/0/log.lammps.0 index 22998f8893..956ec88122 100644 --- a/examples/USER/misc/grem/lj-temper/0/log.lammps.0 +++ b/examples/USER/misc/grem/lj-temper/0/log.lammps.0 @@ -16,10 +16,6 @@ read_data 0/lj.data #dump dump all xyz 1000 ${rep}/dump.xyz -thermo 100 -thermo_style custom step temp pe etotal press vol -timestep 1.0 - fix fxnpt all npt temp ${T0} ${T0} 1000.0 iso ${press} ${press} 10000.0 fix fxnpt all npt temp 300 ${T0} 1000.0 iso ${press} ${press} 10000.0 fix fxnpt all npt temp 300 300 1000.0 iso ${press} ${press} 10000.0 @@ -29,133 +25,1044 @@ fix fxgREM all grem ${lambda} -.03 -30000 fxnpt fix fxgREM all grem 900 -.03 -30000 fxnpt thermo_modify press fxgREM_press -temper/grem 10000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker} -temper/grem 10000 100 900 fxgREM fxnpt 10294 98392 +thermo 10 +thermo_style custom step temp f_fxgREM pe etotal press vol +WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:705) +timestep 1.0 + + +temper/grem 10000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker} +temper/grem 10000 100 900 fxgREM fxnpt 10294 98392 Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 - binsize = 3.5 -> bins = 7 7 7 -Memory usage per processor = 5.38195 Mbytes -Step Temp PotEng TotEng Press Volume - 0 299.42262 -3416.9 -2971.5315 134.01052 11328.967 - 100 294.63941 -3417.2566 -2979.0028 164.62038 11328.996 - 200 302.86941 -3421.7405 -2971.2452 116.35909 11329.199 - 300 297.43413 -3417.6882 -2975.2774 143.60143 11329.666 - 400 300.1465 -3421.466 -2975.0208 108.02406 11330.366 - 500 300.2847 -3419.7205 -2973.0698 51.93802 11331.264 - 600 297.98642 -3416.0758 -2972.8436 102.67264 11332.303 - 700 308.88819 -3423.7386 -2964.2908 -84.991092 11333.461 - 800 300.03002 -3418.2447 -2971.9728 61.530839 11334.623 - 900 294.38296 -3416.7286 -2978.8563 59.4512 11336.02 - 1000 301.55478 -3419.3685 -2970.8287 -70.828164 11337.415 - 1100 304.76191 -3420.01 -2966.6997 -46.02246 11338.757 - 1200 300.87935 -3418.357 -2970.8218 -27.557375 11340.179 - 1300 297.90925 -3416.7586 -2973.6412 27.202549 11341.647 - 1400 304.0426 -3421.0828 -2968.8425 -150.93733 11343.177 - 1500 293.50425 -3416.0019 -2979.4366 -32.703088 11344.538 - 1600 298.70817 -3416.4247 -2972.1189 -111.16189 11345.702 - 1700 293.12426 -3415.1528 -2979.1527 -12.438698 11346.701 - 1800 289.23529 -3413.4211 -2983.2055 -27.234713 11347.494 - 1900 292.62679 -3415.5324 -2980.2722 -121.80014 11347.911 - 2000 295.3705 -3415.4594 -2976.1182 -118.35918 11347.97 - 2100 288.3131 -3411.9071 -2983.0632 11.471141 11347.887 - 2200 312.55009 -3422.4761 -2957.5815 -294.72858 11347.644 - 2300 285.92437 -3414.5956 -2989.3047 -43.986075 11346.986 - 2400 300.19294 -3419.6619 -2973.1476 -153.30034 11346.114 - 2500 295.61459 -3415.1159 -2975.4116 20.33969 11344.962 - 2600 297.71268 -3415.7827 -2972.9577 -52.926913 11343.679 - 2700 298.56462 -3417.9995 -2973.9072 -131.29953 11342.271 - 2800 286.03931 -3410.6373 -2985.1754 164.72078 11340.629 - 2900 290.70577 -3411.5311 -2979.1283 143.13209 11338.97 - 3000 303.332 -3415.7792 -2964.5958 -49.330701 11337.303 - 3100 301.73339 -3417.0188 -2968.2132 -8.5041565 11335.568 - 3200 313.04988 -3423.077 -2957.439 -122.70098 11333.927 - 3300 286.09745 -3408.4061 -2982.8579 353.68123 11332.253 - 3400 303.00349 -3413.2328 -2962.5381 231.93254 11330.816 - 3500 308.79241 -3417.4556 -2958.1503 91.741468 11329.674 - 3600 287.41302 -3407.5431 -2980.038 543.23683 11329.043 - 3700 294.17479 -3407.5416 -2969.9788 449.07447 11329.318 - 3800 289.81831 -3405.492 -2974.4092 576.60121 11330.443 - 3900 295.40157 -3408.4609 -2969.0734 451.50877 11332.572 - 4000 287.71309 -3402.6497 -2974.6982 573.42617 11335.583 - 4100 290.02657 -3403.0786 -2971.686 527.71502 11339.534 - 4200 297.74424 -3409.8018 -2966.9298 277.40905 11344.404 - 4300 292.06583 -3402.1684 -2967.7426 444.89069 11349.944 - 4400 300.74402 -3406.2366 -2958.9027 139.09782 11356.223 - 4500 295.14988 -3402.5929 -2963.5798 173.91619 11362.896 - 4600 299.82229 -3402.1676 -2956.2047 114.51482 11369.919 - 4700 299.72789 -3400.7608 -2954.9383 83.204669 11377.21 - 4800 292.34822 -3393.2268 -2958.3809 161.50646 11384.622 - 4900 298.32652 -3395.3712 -2951.6331 29.917068 11392.178 - 5000 293.0855 -3395.7079 -2959.7654 -67.018003 11399.715 - 5100 302.58088 -3398.1836 -2948.1175 -214.79018 11407.054 - 5200 302.00186 -3395.3231 -2946.1182 -305.62771 11413.967 - 5300 308.44521 -3396.6926 -2937.9037 -455.80177 11420.397 - 5400 305.55347 -3392.9576 -2938.4699 -464.74116 11426.162 - 5500 306.15731 -3393.3834 -2937.9976 -453.93342 11431.122 - 5600 300.86617 -3390.7578 -2943.2421 -413.36436 11435.339 - 5700 311.4673 -3395.9418 -2932.6578 -637.62795 11438.796 - 5800 302.31851 -3388.9636 -2939.2877 -501.87858 11441.318 - 5900 315.93456 -3400.2717 -2930.343 -753.56358 11443.043 - 6000 304.69067 -3391.9711 -2938.7668 -477.72322 11443.646 - 6100 311.80005 -3393.0048 -2929.2259 -633.56098 11443.351 - 6200 307.36579 -3391.6406 -2934.4573 -532.82298 11442.106 - 6300 302.7084 -3389.8455 -2939.5897 -490.38666 11439.901 - 6400 306.78573 -3392.1276 -2935.807 -547.43007 11436.8 - 6500 304.23179 -3388.17 -2935.6483 -348.52993 11432.753 - 6600 296.7094 -3385.8464 -2944.5136 -201.5605 11428.01 - 6700 313.3959 -3395.26 -2929.1073 -415.82786 11422.724 - 6800 316.4072 -3399.1224 -2928.4906 -496.33753 11416.786 - 6900 302.56547 -3389.7698 -2939.7266 -80.175542 11410.218 - 7000 299.36836 -3387.708 -2942.4203 128.86864 11403.334 - 7100 309.39575 -3396.2826 -2936.0798 -53.969342 11396.555 - 7200 324.25215 -3405.3158 -2923.0153 -227.25827 11389.761 - 7300 305.99737 -3393.6219 -2938.474 235.46369 11382.905 - 7400 317.73948 -3402.1318 -2929.5184 21.699572 11376.471 - 7500 315.75908 -3400.7608 -2931.0931 148.23486 11370.37 - 7600 311.46203 -3401.9952 -2938.7191 182.85745 11364.81 - 7700 309.3606 -3403.1221 -2942.9717 257.80591 11359.711 - 7800 300.78232 -3397.6295 -2950.2386 440.63834 11355.144 - 7900 306.59047 -3402.2326 -2946.2025 287.86462 11351.377 - 8000 311.28944 -3406.6966 -2943.6772 268.88617 11348.336 - 8100 299.93421 -3405.6032 -2959.4738 356.79664 11346.007 - 8200 302.26336 -3406.5846 -2956.9908 246.8694 11344.383 - 8300 294.27353 -3406.1343 -2968.4247 428.02411 11343.38 - 8400 273.01304 -3396.291 -2990.2048 712.6039 11343.239 - 8500 294.90301 -3407.461 -2968.8151 259.18716 11344.147 - 8600 295.43347 -3410.2779 -2970.8431 127.32619 11345.636 - 8700 285.2568 -3407.4342 -2983.1364 223.78377 11347.458 - 8800 296.45048 -3413.1605 -2972.2128 61.542232 11349.754 - 8900 306.82798 -3417.5232 -2961.1398 -170.00394 11352.317 - 9000 287.0527 -3408.5483 -2981.5791 46.683648 11354.612 - 9100 296.30539 -3414.6325 -2973.9007 -222.07876 11356.77 - 9200 300.16761 -3415.9641 -2969.4875 -218.94764 11358.601 - 9300 310.01596 -3418.7396 -2957.6143 -409.04518 11360.094 - 9400 293.6059 -3411.4846 -2974.768 -112.34303 11361.015 - 9500 306.2565 -3416.0499 -2960.5165 -230.75414 11361.667 - 9600 298.77172 -3410.0086 -2965.6083 -160.9185 11361.994 - 9700 287.60936 -3408.4236 -2980.6264 -50.45167 11361.936 - 9800 298.13818 -3413.9967 -2970.5387 -252.57086 11361.537 - 9900 292.93826 -3411.9851 -2976.2616 -152.45548 11360.629 - 10000 286.02579 -3405.9303 -2980.4887 67.188883 11359.503 -Loop time of 3.25987 on 1 procs for 10000 steps with 500 atoms + binsize = 3.5, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.728 | 5.728 | 5.728 Mbytes +Step Temp f_fxgREM PotEng TotEng Press Volume + 0 299.42262 102.507 -3416.9 -2971.5315 1317.0315 11328.967 + 10 305.01315 102.57259 -3419.0863 -2965.4023 1257.9856 11328.968 + 20 309.92197 102.64755 -3421.585 -2960.5996 1198.0717 11328.97 + 30 311.99962 102.71885 -3423.9618 -2959.886 1155.2217 11328.972 + 40 310.18839 102.69518 -3423.1727 -2961.791 1171.3841 11328.972 + 50 305.15121 102.6302 -3421.0067 -2967.1174 1219.9619 11328.972 + 60 299.39836 102.5938 -3419.7932 -2974.4609 1262.0496 11328.972 + 70 295.2947 102.55104 -3418.3682 -2979.1397 1300.3631 11328.974 + 80 293.51832 102.50438 -3416.8126 -2980.2263 1330.218 11328.978 + 90 293.4313 102.51498 -3417.1659 -2980.7091 1330.3317 11328.985 + 100 294.63941 102.5177 -3417.2566 -2979.0028 1329.0658 11328.996 + 110 297.25348 102.56555 -3418.8518 -2976.7098 1306.5199 11329.01 + 120 300.50388 102.60344 -3420.1147 -2973.138 1285.4072 11329.026 + 130 302.95328 102.6409 -3421.3632 -2970.7432 1265.7076 11329.044 + 140 304.05933 102.70523 -3423.5076 -2971.2424 1238.7175 11329.064 + 150 304.21872 102.71956 -3423.9853 -2971.483 1233.7909 11329.084 + 160 304.38371 102.70642 -3423.5475 -2970.7998 1241.3327 11329.105 + 170 304.80117 102.70106 -3423.3687 -2970.0001 1246.9681 11329.127 + 180 305.13983 102.71028 -3423.6759 -2969.8035 1250.4117 11329.15 + 190 304.94578 102.68774 -3422.9246 -2969.3408 1273.0204 11329.173 + 200 302.86941 102.65221 -3421.7405 -2971.2452 1311.4017 11329.199 + 210 297.662 102.5571 -3418.57 -2975.8203 1384.9502 11329.226 + 220 290.84972 102.4888 -3416.2934 -2983.6765 1448.325 11329.257 + 230 286.66935 102.40548 -3413.5161 -2987.1171 1498.2739 11329.294 + 240 288.43119 102.42846 -3414.2821 -2985.2626 1474.7632 11329.338 + 250 295.9831 102.53577 -3417.8591 -2977.6067 1389.4563 11329.388 + 260 305.50936 102.66938 -3422.3128 -2967.8908 1283.4541 11329.443 + 270 311.52891 102.76931 -3425.6438 -2962.2682 1203.7389 11329.498 + 280 311.04895 102.75023 -3425.0078 -2962.346 1198.5714 11329.554 + 290 305.15136 102.64834 -3421.6115 -2967.722 1250.8685 11329.609 + 300 297.43413 102.53064 -3417.6882 -2975.2774 1317.0588 11329.666 + 310 292.00918 102.45991 -3415.3303 -2980.9888 1355.972 11329.725 + 320 291.38867 102.45449 -3415.1495 -2981.731 1352.8069 11329.788 + 330 294.86583 102.51948 -3417.316 -2978.7254 1310.3111 11329.854 + 340 299.07345 102.62717 -3420.9058 -2976.0567 1252.9095 11329.924 + 350 301.19767 102.64391 -3421.4636 -2973.4549 1242.3289 11329.994 + 360 301.40218 102.64706 -3421.5686 -2973.2557 1247.4076 11330.066 + 370 301.60343 102.63439 -3421.1465 -2972.5342 1262.1311 11330.139 + 380 302.3767 102.66604 -3422.2013 -2972.4389 1259.4393 11330.213 + 390 302.18634 102.66324 -3422.1079 -2972.6286 1272.2198 11330.289 + 400 300.1465 102.64398 -3421.466 -2975.0208 1292.4056 11330.366 + 410 297.66938 102.55498 -3418.4992 -2975.7385 1334.6138 11330.446 + 420 296.70991 102.52861 -3417.6203 -2976.2868 1342.0298 11330.528 + 430 297.60515 102.52266 -3417.4218 -2974.7567 1330.6142 11330.614 + 440 299.48021 102.57498 -3419.166 -2973.7119 1291.7192 11330.703 + 450 301.07427 102.60725 -3420.2418 -2972.4166 1262.3161 11330.793 + 460 302.09454 102.59522 -3419.8407 -2970.498 1254.2937 11330.886 + 470 302.70993 102.61648 -3420.5493 -2970.2912 1236.7301 11330.979 + 480 302.81262 102.62998 -3420.9993 -2970.5885 1224.9768 11331.073 + 490 302.14786 102.61601 -3420.5338 -2971.1117 1227.2657 11331.168 + 500 300.2847 102.59162 -3419.7205 -2973.0698 1237.1345 11331.264 + 510 297.96748 102.55635 -3418.545 -2975.3409 1253.0736 11331.361 + 520 296.76806 102.53422 -3417.8075 -2976.3875 1261.3929 11331.459 + 530 296.70055 102.51748 -3417.2493 -2975.9297 1264.3247 11331.559 + 540 296.45476 102.50595 -3416.8648 -2975.9109 1263.4585 11331.661 + 550 296.25617 102.49905 -3416.6349 -2975.9763 1258.4096 11331.765 + 560 297.43141 102.48149 -3416.0497 -2973.643 1253.3716 11331.87 + 570 299.89275 102.52306 -3417.4354 -2971.3677 1225.2612 11331.977 + 580 301.71033 102.55476 -3418.492 -2969.7207 1210.5663 11332.085 + 590 301.0837 102.56499 -3418.833 -2970.9938 1219.9042 11332.194 + 600 297.98642 102.48227 -3416.0758 -2972.8436 1279.0157 11332.303 + 610 293.64246 102.45555 -3415.1849 -2978.414 1319.4203 11332.414 + 620 290.00186 102.38828 -3412.9426 -2981.5869 1364.3767 11332.528 + 630 289.94928 102.41899 -3413.9664 -2982.6888 1346.3011 11332.646 + 640 295.74572 102.48763 -3416.2545 -2976.3551 1282.6399 11332.768 + 650 306.46178 102.65897 -3421.9655 -2966.1269 1157.3469 11332.892 + 660 317.10206 102.85711 -3428.5703 -2956.905 1024.6123 11333.015 + 670 322.23923 102.91998 -3430.6661 -2951.3597 971.01711 11333.135 + 680 320.5723 102.93397 -3431.1325 -2954.3055 971.37641 11333.248 + 690 314.82311 102.8303 -3427.6765 -2959.401 1043.8772 11333.357 + 700 308.88819 102.71216 -3423.7386 -2964.2908 1132.6107 11333.461 + 710 304.9868 102.66458 -3422.1526 -2968.5078 1191.7994 11333.565 + 720 303.01004 102.61889 -3420.6298 -2969.9253 1244.9905 11333.668 + 730 300.99168 102.60022 -3420.0074 -2972.3051 1286.3373 11333.772 + 740 296.94374 102.54664 -3418.2214 -2976.5401 1343.3831 11333.877 + 750 291.19139 102.44341 -3414.7802 -2981.6551 1418.286 11333.987 + 760 285.41566 102.3714 -3412.3799 -2987.8457 1470.3607 11334.101 + 770 281.59912 102.30948 -3410.3161 -2991.4588 1497.3864 11334.222 + 780 282.54974 102.32011 -3410.6705 -2990.3991 1465.2668 11334.35 + 790 289.63184 102.42814 -3414.2713 -2983.4659 1365.1133 11334.485 + 800 300.03002 102.54734 -3418.2447 -2971.9728 1248.2345 11334.623 + 810 308.28446 102.63792 -3421.2641 -2962.7143 1156.149 11334.763 + 820 310.71517 102.67118 -3422.3726 -2960.2073 1120.0582 11334.902 + 830 307.51937 102.64604 -3421.5347 -2964.1229 1140.285 11335.04 + 840 302.15103 102.52481 -3417.4936 -2968.0669 1214.7275 11335.176 + 850 298.13259 102.46761 -3415.5869 -2972.1373 1260.6289 11335.312 + 860 296.67204 102.44948 -3414.9826 -2973.7055 1277.4341 11335.45 + 870 296.58815 102.49174 -3416.3914 -2975.239 1258.0061 11335.59 + 880 296.07017 102.48007 -3416.0022 -2975.6203 1254.1647 11335.731 + 890 294.71487 102.49894 -3416.6313 -2978.2652 1237.4646 11335.875 + 900 294.38296 102.50186 -3416.7286 -2978.8563 1222.0489 11336.02 + 910 297.14646 102.51252 -3417.0839 -2975.1011 1194.2692 11336.166 + 920 302.00677 102.60648 -3420.216 -2971.0038 1129.8591 11336.312 + 930 305.93557 102.65476 -3421.8253 -2966.7693 1088.81 11336.457 + 940 307.40744 102.65758 -3421.9192 -2964.6739 1076.4934 11336.601 + 950 306.77038 102.64009 -3421.3363 -2965.0386 1081.27 11336.742 + 960 305.29301 102.60192 -3420.0641 -2965.9639 1098.7769 11336.88 + 970 304.01625 102.62204 -3420.7347 -2968.5336 1092.582 11337.017 + 980 303.31176 102.61148 -3420.3825 -2969.2293 1097.0076 11337.151 + 990 302.52222 102.60354 -3420.1179 -2970.139 1102.2743 11337.284 + 1000 301.55478 102.58106 -3419.3685 -2970.8287 1119.0845 11337.415 + 1010 300.80872 102.57382 -3419.1273 -2971.6971 1135.6377 11337.545 + 1020 300.39394 102.57561 -3419.1869 -2972.3737 1155.3807 11337.674 + 1030 299.3407 102.56375 -3418.7917 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297.79054 102.41425 -3413.8083 -2970.8674 931.38941 11361.599 + 9800 298.13818 102.4199 -3413.9967 -2970.5387 922.9943 11361.537 + 9810 302.00013 102.47911 -3415.9702 -2966.7679 877.21721 11361.471 + 9820 306.02146 102.5605 -3418.6833 -2963.4996 822.7047 11361.399 + 9830 306.37399 102.56224 -3418.7413 -2963.0332 817.74759 11361.32 + 9840 301.99104 102.49174 -3416.3914 -2967.2027 865.38723 11361.234 + 9850 296.02715 102.3854 -3412.8467 -2972.5287 939.15318 11361.141 + 9860 292.42188 102.30722 -3410.2407 -2975.2854 996.84501 11361.044 + 9870 291.8673 102.30306 -3410.1021 -2975.9716 1013.4691 11360.944 + 9880 292.47183 102.29279 -3409.7597 -2974.73 1024.5144 11360.842 + 9890 292.67046 102.31184 -3410.3947 -2975.0696 1021.0002 11360.737 + 9900 292.93826 102.35955 -3411.9851 -2976.2616 1002.7345 11360.629 + 9910 292.98738 112.38031 -3412.677 -2976.8805 998.13106 11360.519 + 9920 291.50325 112.33603 -3411.2009 -2977.612 1030.7304 11360.407 + 9930 289.16 112.27732 -3409.2439 -2979.1403 1074.0702 11360.294 + 9940 287.58579 112.26303 -3408.7678 -2981.0057 1095.6415 11360.18 + 9950 287.74855 112.25799 -3408.5998 -2980.5956 1103.0342 11360.067 + 9960 289.38626 112.25385 -3408.4617 -2978.0215 1099.8425 11359.954 + 9970 291.31111 112.27816 -3409.2721 -2975.9689 1081.7184 11359.842 + 9980 291.60283 112.29087 -3409.6956 -2975.9585 1074.1921 11359.729 + 9990 289.34786 112.2374 -3407.9134 -2977.5304 1102.8558 11359.616 + 10000 286.02579 112.17791 -3405.9303 -2980.4887 1138.3516 11359.503 +Loop time of 2.71328 on 1 procs for 10000 steps with 500 atoms -Performance: 265.041 ns/day, 0.091 hours/ns, 3067.606 timesteps/s -100.1% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 318.434 ns/day, 0.075 hours/ns, 3685.573 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.5777 | 2.5777 | 2.5777 | 0.0 | 79.07 -Bond | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.02 -Neigh | 0.019258 | 0.019258 | 0.019258 | 0.0 | 0.59 -Comm | 0.088224 | 0.088224 | 0.088224 | 0.0 | 2.71 -Output | 0.0010309 | 0.0010309 | 0.0010309 | 0.0 | 0.03 -Modify | 0.33808 | 0.33808 | 0.33808 | 0.0 | 10.37 -Other | | 0.2349 | | | 7.20 +Pair | 2.2014 | 2.2014 | 2.2014 | 0.0 | 81.13 +Bond | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.02 +Neigh | 0.01562 | 0.01562 | 0.01562 | 0.0 | 0.58 +Comm | 0.077918 | 0.077918 | 0.077918 | 0.0 | 2.87 +Output | 0.0083115 | 0.0083115 | 0.0083115 | 0.0 | 0.31 +Modify | 0.29361 | 0.29361 | 0.29361 | 0.0 | 10.82 +Other | | 0.1158 | | | 4.27 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -171,4 +1078,4 @@ Neighbor list builds = 20 Dangerous builds = 0 #write_data ${rep}/lj-out.data -Total wall time: 0:00:03 +Total wall time: 0:00:02 diff --git a/examples/USER/misc/grem/lj-temper/1/log.lammps.1 b/examples/USER/misc/grem/lj-temper/1/log.lammps.1 index 8b12a2c318..8bbccef780 100644 --- a/examples/USER/misc/grem/lj-temper/1/log.lammps.1 +++ b/examples/USER/misc/grem/lj-temper/1/log.lammps.1 @@ -16,10 +16,6 @@ read_data 1/lj.data #dump dump all xyz 1000 ${rep}/dump.xyz -thermo 100 -thermo_style custom step temp pe etotal press vol -timestep 1.0 - fix fxnpt all npt temp ${T0} ${T0} 1000.0 iso ${press} ${press} 10000.0 fix fxnpt all npt temp 300 ${T0} 1000.0 iso ${press} ${press} 10000.0 fix fxnpt all npt temp 300 300 1000.0 iso ${press} ${press} 10000.0 @@ -29,133 +25,1044 @@ fix fxgREM all grem ${lambda} -.03 -30000 fxnpt fix fxgREM all grem 910 -.03 -30000 fxnpt thermo_modify press fxgREM_press -temper/grem 10000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker} -temper/grem 10000 100 910 fxgREM fxnpt 10294 98392 +thermo 10 +thermo_style custom step temp f_fxgREM pe etotal press vol +WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:705) +timestep 1.0 + + +temper/grem 10000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker} +temper/grem 10000 100 910 fxgREM fxnpt 10294 98392 Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 - binsize = 3.5 -> bins = 7 7 7 -Memory usage per processor = 5.38334 Mbytes -Step Temp PotEng TotEng Press Volume - 0 288.55656 -3406.7669 -2977.5609 178.123 11354.789 - 100 292.15244 -3406.6138 -2972.0592 101.11822 11354.9 - 200 284.76856 -3403.8146 -2980.243 229.78409 11355.232 - 300 292.70849 -3408.8867 -2973.505 148.33374 11355.918 - 400 300.34739 -3407.488 -2960.744 182.63695 11357.028 - 500 285.96923 -3401.9081 -2976.5506 276.3915 11358.563 - 600 307.70286 -3413.8121 -2956.1274 -99.74504 11360.502 - 700 282.68114 -3402.3696 -2981.9028 215.37371 11362.639 - 800 296.16373 -3406.3812 -2965.8601 17.480161 11365.099 - 900 295.1242 -3403.489 -2964.5141 139.94644 11367.775 - 1000 298.65751 -3404.9437 -2960.7133 43.569751 11370.721 - 1100 299.9828 -3403.2527 -2957.051 1.5561287 11373.784 - 1200 283.05677 -3393.2885 -2972.263 279.02297 11376.992 - 1300 301.24616 -3401.9018 -2953.821 -61.001277 11380.464 - 1400 289.04947 -3395.7975 -2965.8583 92.997624 11383.831 - 1500 274.01283 -3384.3607 -2976.7874 455.32787 11387.235 - 1600 302.26525 -3397.7531 -2948.1564 12.134543 11391.218 - 1700 293.79228 -3393.1889 -2956.1952 57.363507 11395.294 - 1800 306.98845 -3396.1039 -2939.4818 -135.9312 11399.326 - 1900 293.15719 -3386.5828 -2950.5337 132.42643 11403.179 - 2000 307.19197 -3395.5097 -2938.585 -161.2466 11406.936 - 2100 307.45189 -3392.5861 -2935.2747 -157.46524 11410.403 - 2200 300.88603 -3388.4914 -2940.9462 -28.501997 11413.598 - 2300 289.88236 -3384.6698 -2953.4918 122.58753 11416.723 - 2400 296.43305 -3388.0129 -2947.0912 -25.774318 11420.076 - 2500 317.23755 -3397.1902 -2925.3234 -459.4925 11423.59 - 2600 287.60187 -3378.3654 -2950.5794 184.57759 11426.853 - 2700 303.64909 -3386.2885 -2934.6335 -135.08152 11430.242 - 2800 302.47742 -3388.9859 -2939.0737 -323.13721 11433.517 - 2900 291.98004 -3377.25 -2942.9518 -47.677493 11436.421 - 3000 307.8161 -3390.9845 -2933.1314 -381.60025 11439.119 - 3100 279.57067 -3372.6802 -2956.8401 112.35716 11441.316 - 3200 288.77945 -3377.9064 -2948.3688 -56.270381 11443.418 - 3300 304.79453 -3385.7254 -2932.3667 -445.46244 11445.179 - 3400 292.93209 -3377.8456 -2942.1313 -194.7257 11446.284 - 3500 306.76065 -3386.1118 -2929.8286 -428.54219 11447.116 - 3600 309.27383 -3386.5092 -2926.4878 -396.29387 11447.442 - 3700 295.73613 -3380.6566 -2940.7715 -224.46949 11447.298 - 3800 286.51576 -3373.1466 -2946.9762 -38.200592 11446.876 - 3900 297.11081 -3379.8253 -2937.8955 -209.71089 11446.168 - 4000 298.6827 -3378.5589 -2934.291 -161.67235 11445.075 - 4100 296.79632 -3375.8545 -2934.3925 -3.2770185 11443.642 - 4200 293.39337 -3373.8298 -2937.4294 61.151041 11442.097 - 4300 305.32078 -3376.9036 -2922.7621 -35.097493 11440.456 - 4400 288.33476 -3367.9377 -2939.0616 323.25684 11438.693 - 4500 301.83114 -3379.5242 -2930.5732 44.950393 11437.061 - 4600 296.53718 -3370.7936 -2929.717 247.99542 11435.523 - 4700 313.14834 -3380.7524 -2914.9679 24.50122 11434.29 - 4800 316.57471 -3385.4942 -2914.6133 -89.103894 11433.295 - 4900 295.8169 -3373.4805 -2933.4753 186.45389 11432.498 - 5000 302.82001 -3376.4769 -2926.0551 126.1166 11431.848 - 5100 293.31592 -3369.1186 -2932.8334 398.18962 11431.273 - 5200 300.8404 -3371.9981 -2924.5208 325.82663 11431.294 - 5300 288.65507 -3366.8598 -2937.5072 560.98385 11432.053 - 5400 300.15414 -3370.3662 -2923.9097 331.21385 11433.792 - 5500 293.62342 -3364.1197 -2927.3771 510.06055 11436.251 - 5600 293.52337 -3365.0972 -2928.5034 443.00006 11439.517 - 5700 314.46913 -3373.0792 -2905.3302 116.1735 11443.39 - 5800 316.07035 -3371.7131 -2901.5824 59.579025 11447.527 - 5900 302.07546 -3364.3048 -2914.9904 292.07764 11452.145 - 6000 298.16549 -3363.0572 -2919.5586 322.85603 11457.452 - 6100 299.62417 -3361.8594 -2916.1912 270.01732 11463.408 - 6200 307.26123 -3366.6924 -2909.6646 33.334477 11469.872 - 6300 301.85984 -3360.01 -2911.0164 152.48267 11476.656 - 6400 304.04037 -3359.0287 -2906.7917 85.558236 11483.787 - 6500 315.39938 -3361.3137 -2892.181 -27.949849 11491.188 - 6600 312.50182 -3354.0774 -2889.2547 14.380903 11498.754 - 6700 312.24745 -3354.727 -2890.2826 -11.564949 11506.565 - 6800 299.5486 -3344.6674 -2899.1115 140.00843 11514.587 - 6900 319.34442 -3353.0254 -2878.0248 -369.57931 11522.809 - 7000 312.5114 -3351.5646 -2886.7275 -338.9529 11530.444 - 7100 301.83696 -3339.7552 -2890.7956 -59.056671 11537.499 - 7200 317.79602 -3352.0354 -2879.3379 -476.34779 11544.273 - 7300 305.24957 -3341.8025 -2887.7669 -284.85596 11550.312 - 7400 327.39994 -3353.74 -2866.7574 -694.54924 11555.826 - 7500 320.25094 -3351.0448 -2874.6958 -667.61837 11560.396 - 7600 298.07438 -3332.5105 -2889.1475 -256.85225 11564.025 - 7700 310.50497 -3344.7831 -2882.9305 -657.61332 11566.855 - 7800 314.16294 -3347.8412 -2880.5476 -688.03112 11568.446 - 7900 300.40053 -3338.4536 -2891.6306 -476.3332 11568.775 - 8000 316.35903 -3348.7364 -2878.1763 -751.21864 11567.899 - 8100 308.957 -3347.7238 -2888.1737 -689.04336 11565.712 - 8200 296.70594 -3337.3321 -2896.0045 -354.23246 11562.212 - 8300 306.40458 -3348.666 -2892.9124 -647.83868 11557.563 - 8400 314.95559 -3354.0671 -2885.5945 -672.95129 11551.603 - 8500 299.19386 -3343.5909 -2898.5628 -244.49812 11544.459 - 8600 313.97242 -3350.861 -2883.8508 -417.72283 11536.587 - 8700 308.40661 -3348.3697 -2889.6382 -234.46379 11527.955 - 8800 299.75365 -3345.1001 -2899.2392 30.349293 11518.756 - 8900 310.85222 -3354.562 -2892.1929 -112.13993 11509.361 - 9000 307.93603 -3354.4949 -2896.4634 -24.119632 11499.746 - 9100 294.88785 -3349.2164 -2910.593 357.76086 11489.968 - 9200 296.56133 -3350.8626 -2909.7501 415.59418 11480.36 - 9300 304.6863 -3357.1682 -2903.9704 367.05129 11471.041 - 9400 314.87579 -3363.7046 -2895.3507 267.77411 11462.364 - 9500 295.39002 -3353.7081 -2914.3378 677.18586 11454.261 - 9600 310.14825 -3364.8576 -2903.5356 492.49166 11447.14 - 9700 302.90439 -3360.306 -2909.7587 620.88798 11441.001 - 9800 308.43227 -3363.4547 -2904.6851 678.75194 11435.989 - 9900 297.04137 -3358.0021 -2916.1755 801.45219 11432.184 - 10000 306.41271 -3360.5568 -2904.7911 825.76031 11429.68 -Loop time of 3.25989 on 1 procs for 10000 steps with 500 atoms + binsize = 3.5, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.729 | 5.729 | 5.729 Mbytes +Step Temp f_fxgREM PotEng TotEng Press Volume + 0 288.55656 112.20301 -3406.7669 -2977.5609 1259.7735 11354.789 + 10 288.31142 112.19886 -3406.6287 -2977.7873 1250.3703 11354.791 + 20 289.8223 112.2004 -3406.6801 -2975.5914 1229.8751 11354.796 + 30 291.70551 112.20808 -3406.9361 -2973.0463 1204.5688 11354.804 + 40 292.3991 112.19188 -3406.3961 -2971.4746 1193.7452 11354.814 + 50 292.5823 112.21058 -3407.0192 -2971.8253 1174.2455 11354.825 + 60 293.9295 112.21708 -3407.2359 -2970.038 1159.9424 11354.839 + 70 296.04201 112.2877 -3409.5899 -2969.2498 1123.4394 11354.853 + 80 296.75736 112.29156 -3409.7185 -2968.3144 1123.5293 11354.868 + 90 295.13392 112.24842 -3408.2806 -2969.2912 1154.3697 11354.884 + 100 292.15244 112.19841 -3406.6138 -2972.0592 1195.5371 11354.9 + 110 289.12916 112.15164 -3405.0545 -2974.9968 1235.805 11354.918 + 120 287.27612 112.08096 -3402.6986 -2975.3971 1279.6454 11354.94 + 130 287.42354 112.0831 -3402.7701 -2975.2494 1285.9692 11354.965 + 140 289.21301 112.14415 -3404.805 -2974.6226 1261.6425 11354.993 + 150 291.22691 112.22079 -3407.3598 -2974.1819 1230.0899 11355.026 + 160 291.8086 112.23001 -3407.667 -2973.6239 1229.9827 11355.061 + 170 290.14945 112.24531 -3408.1771 -2976.6018 1234.0531 11355.098 + 180 287.06496 112.19729 -3406.5762 -2979.5889 1264.4936 11355.139 + 190 284.67717 112.11349 -3403.7829 -2980.3472 1303.2145 11355.183 + 200 284.76856 112.11444 -3403.8146 -2980.243 1298.0065 11355.232 + 210 287.30412 112.19165 -3406.3882 -2979.0451 1255.8694 11355.285 + 220 290.24387 112.2716 -3409.0532 -2977.3375 1216.3167 11355.341 + 230 291.75312 112.26846 -3408.9488 -2974.9881 1220.8769 11355.4 + 240 291.56602 112.24089 -3408.0298 -2974.3475 1248.9493 11355.461 + 250 289.54014 112.18263 -3406.0876 -2975.4186 1297.7135 11355.526 + 260 286.70194 112.15809 -3405.2696 -2978.8222 1332.0986 11355.594 + 270 285.294 112.15348 -3405.1159 -2980.7627 1345.3735 11355.668 + 280 286.55908 112.15001 -3405.0003 -2978.7654 1338.4117 11355.747 + 290 289.68555 112.21705 -3407.235 -2976.3497 1289.5398 11355.83 + 300 292.70849 112.2666 -3408.8867 -2973.505 1245.6249 11355.918 + 310 294.49815 112.29546 -3409.8488 -2971.8051 1219.7824 11356.008 + 320 295.01917 112.26366 -3408.7887 -2969.97 1234.3243 11356.101 + 330 293.62796 112.22757 -3407.5857 -2970.8364 1271.8324 11356.196 + 340 289.75335 112.17364 -3405.7881 -2974.802 1336.2207 11356.295 + 350 284.97643 112.09285 -3403.0949 -2979.214 1416.9064 11356.399 + 360 281.8078 112.02317 -3400.7724 -2981.6047 1481.0738 11356.509 + 370 281.86417 111.99526 -3399.842 -2980.5904 1504.2611 11356.627 + 380 285.76759 112.05907 -3401.969 -2976.9114 1461.9909 11356.754 + 390 292.89931 112.11358 -3403.7861 -2968.1206 1399.9084 11356.888 + 400 300.34739 112.22464 -3407.488 -2960.744 1309.5697 11357.028 + 410 304.41494 112.31486 -3410.4953 -2957.7011 1240.986 11357.171 + 420 303.85492 112.30406 -3410.1355 -2958.1743 1233.254 11357.317 + 430 300.81739 112.25584 -3408.528 -2961.0849 1252.9405 11357.464 + 440 298.33667 112.26429 -3408.8098 -2965.0566 1249.1962 11357.614 + 450 297.59531 112.2703 -3409.0098 -2966.3594 1238.5663 11357.766 + 460 297.63297 112.29317 -3409.7725 -2967.066 1217.1257 11357.921 + 470 297.08461 112.30627 -3410.2092 -2968.3183 1204.3121 11358.078 + 480 294.93467 112.27288 -3409.096 -2970.403 1221.3812 11358.237 + 490 290.85555 112.17178 -3405.726 -2973.1004 1278.7428 11358.398 + 500 285.96923 112.05724 -3401.9081 -2976.5506 1347.812 11358.563 + 510 282.89047 111.98875 -3399.6252 -2978.847 1392.8587 11358.733 + 520 282.00698 111.95278 -3398.4259 -2978.9619 1414.6242 11358.909 + 530 281.59566 111.97984 -3399.3281 -2980.4759 1404.3135 11359.092 + 540 282.13143 112.00287 -3400.0957 -2980.4466 1385.7946 11359.282 + 550 285.29816 112.05396 -3401.7988 -2977.4394 1340.9445 11359.477 + 560 290.61836 112.13691 -3404.5637 -2972.2909 1271.3467 11359.678 + 570 296.03555 112.19783 -3406.5945 -2966.264 1208.5784 11359.883 + 580 300.53871 112.26318 -3408.7725 -2961.744 1149.9414 11360.089 + 590 304.57492 112.35224 -3411.7414 -2958.7093 1089.9671 11360.296 + 600 307.70286 112.41436 -3413.8121 -2956.1274 1052.2451 11360.502 + 610 307.4453 112.41196 -3413.7319 -2956.4303 1060.4816 11360.707 + 620 302.60338 112.36055 -3412.0183 -2961.9187 1110.3255 11360.909 + 630 295.45279 112.24699 -3408.2329 -2968.7692 1193.9179 11361.112 + 640 288.99864 112.14528 -3404.8425 -2974.9789 1266.2446 11361.316 + 650 284.34769 112.06977 -3402.3256 -2979.3799 1313.4395 11361.524 + 660 281.61709 111.99077 -3399.6924 -2980.8083 1346.877 11361.737 + 670 280.81464 112.02279 -3400.7596 -2983.0691 1325.7222 11361.955 + 680 281.12808 112.05752 -3401.9172 -2983.7605 1299.6063 11362.178 + 690 281.62922 112.06372 -3402.1239 -2983.2218 1286.8417 11362.406 + 700 282.68114 112.07109 -3402.3696 -2981.9028 1275.3755 11362.639 + 710 285.68075 112.10301 -3403.4336 -2978.5051 1250.8633 11362.875 + 720 291.09563 112.17909 -3405.9695 -2972.9868 1202.7355 11363.115 + 730 296.71165 112.25454 -3408.4848 -2967.1487 1155.5488 11363.358 + 740 298.95953 112.34075 -3411.3584 -2966.6788 1118.7602 11363.601 + 750 296.12026 112.26709 -3408.903 -2968.4466 1163.0249 11363.845 + 760 290.41552 112.14957 -3404.9858 -2973.0147 1230.2492 11364.089 + 770 286.15427 112.06806 -3402.2686 -2976.6358 1269.2498 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130.94735 -3364.9117 -2904.993 1686.2115 11435.144 + 9830 311.58621 130.9963 -3366.5432 -2903.0824 1642.7048 11434.74 + 9840 316.80613 131.07312 -3369.104 -2897.8789 1569.5501 11434.347 + 9850 320.92896 131.18393 -3372.7976 -2895.4401 1488.9721 11433.963 + 9860 320.01362 131.12947 -3370.9825 -2894.9865 1503.761 11433.587 + 9870 313.81089 131.05079 -3368.3598 -2901.5899 1564.7654 11433.22 + 9880 305.53941 130.90419 -3363.4731 -2909.0064 1671.4521 11432.862 + 9890 299.21519 130.7995 -3359.9832 -2914.9233 1755.5476 11432.516 + 9900 297.04137 130.74006 -3358.0021 -2916.1755 1798.1775 11432.184 + 9910 298.82519 130.76151 -3358.7171 -2914.2373 1785.2295 11431.867 + 9920 302.18487 130.79397 -3359.7989 -2910.3219 1758.2563 11431.564 + 9930 304.1639 130.83896 -3361.2986 -2908.8779 1736.6112 11431.276 + 9940 303.39638 130.86995 -3362.3318 -2911.0527 1743.1279 11431.001 + 9950 300.5113 130.78869 -3359.623 -2912.6352 1811.7117 11430.741 + 9960 297.71143 130.74853 -3358.2844 -2915.4612 1866.188 11430.495 + 9970 297.2169 130.70973 -3356.991 -2914.9034 1906.1931 11430.266 + 9980 299.38293 130.71469 -3357.1564 -2911.847 1909.9785 11430.054 + 9990 303.00811 130.7639 -3358.7965 -2908.0949 1883.5723 11429.859 + 10000 306.41271 130.8167 -3360.5568 -2904.7911 1854.4576 11429.68 +Loop time of 2.71331 on 1 procs for 10000 steps with 500 atoms -Performance: 265.040 ns/day, 0.091 hours/ns, 3067.589 timesteps/s -100.0% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 318.431 ns/day, 0.075 hours/ns, 3685.541 timesteps/s +100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.688 | 2.688 | 2.688 | 0.0 | 82.46 -Bond | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.03 -Neigh | 0.03159 | 0.03159 | 0.03159 | 0.0 | 0.97 -Comm | 0.093323 | 0.093323 | 0.093323 | 0.0 | 2.86 -Output | 0.0014281 | 0.0014281 | 0.0014281 | 0.0 | 0.04 -Modify | 0.35664 | 0.35664 | 0.35664 | 0.0 | 10.94 -Other | | 0.0881 | | | 2.70 +Pair | 2.2363 | 2.2363 | 2.2363 | 0.0 | 82.42 +Bond | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.03 +Neigh | 0.025228 | 0.025228 | 0.025228 | 0.0 | 0.93 +Comm | 0.077028 | 0.077028 | 0.077028 | 0.0 | 2.84 +Output | 0.0085068 | 0.0085068 | 0.0085068 | 0.0 | 0.31 +Modify | 0.29981 | 0.29981 | 0.29981 | 0.0 | 11.05 +Other | | 0.06576 | | | 2.42 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -171,4 +1078,4 @@ Neighbor list builds = 32 Dangerous builds = 0 #write_data ${rep}/lj-out.data -Total wall time: 0:00:03 +Total wall time: 0:00:02 diff --git a/examples/USER/misc/grem/lj-temper/2/log.lammps.2 b/examples/USER/misc/grem/lj-temper/2/log.lammps.2 index cc4fd71a24..8872730b09 100644 --- a/examples/USER/misc/grem/lj-temper/2/log.lammps.2 +++ b/examples/USER/misc/grem/lj-temper/2/log.lammps.2 @@ -16,10 +16,6 @@ read_data 2/lj.data #dump dump all xyz 1000 ${rep}/dump.xyz -thermo 100 -thermo_style custom step temp pe etotal press vol -timestep 1.0 - fix fxnpt all npt temp ${T0} ${T0} 1000.0 iso ${press} ${press} 10000.0 fix fxnpt all npt temp 300 ${T0} 1000.0 iso ${press} ${press} 10000.0 fix fxnpt all npt temp 300 300 1000.0 iso ${press} ${press} 10000.0 @@ -29,133 +25,1044 @@ fix fxgREM all grem ${lambda} -.03 -30000 fxnpt fix fxgREM all grem 920 -.03 -30000 fxnpt thermo_modify press fxgREM_press -temper/grem 10000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker} -temper/grem 10000 100 920 fxgREM fxnpt 10294 98392 +thermo 10 +thermo_style custom step temp f_fxgREM pe etotal press vol +WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:705) +timestep 1.0 + + +temper/grem 10000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker} +temper/grem 10000 100 920 fxgREM fxnpt 10294 98392 Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 - binsize = 3.5 -> bins = 7 7 7 -Memory usage per processor = 5.3797 Mbytes -Step Temp PotEng TotEng Press Volume - 0 303.5147 -3379.1918 -2927.7367 939.06157 11374.376 - 100 318.12855 -3389.1972 -2916.0051 732.24211 11375.313 - 200 300.55209 -3378.8051 -2931.7566 879.17024 11377.778 - 300 303.98225 -3382.1398 -2929.9893 688.68264 11381.592 - 400 315.07191 -3384.8092 -2916.1636 538.20119 11386.698 - 500 309.36576 -3382.7455 -2922.5874 478.65718 11393.035 - 600 310.56557 -3382.7619 -2920.8192 337.42905 11400.274 - 700 304.59438 -3382.4412 -2929.3802 343.41809 11408.201 - 800 307.37357 -3384.554 -2927.3591 165.57164 11416.925 - 900 316.86746 -3390.4013 -2919.085 -181.01119 11426.176 - 1000 299.18538 -3381.9504 -2936.9349 -39.701634 11435.48 - 1100 300.12698 -3382.5392 -2936.1231 -186.50374 11444.773 - 1200 296.14975 -3382.3095 -2941.8092 -328.47519 11453.747 - 1300 290.48513 -3379.3388 -2947.2642 -379.01155 11462.196 - 1400 307.12598 -3390.0083 -2933.1817 -784.07577 11469.94 - 1500 292.27399 -3382.948 -2948.2126 -757.50578 11476.37 - 1600 298.4373 -3386.9034 -2943.0005 -916.53485 11481.206 - 1700 284.99283 -3380.9051 -2956.9999 -761.53168 11484.379 - 1800 296.30929 -3387.9389 -2947.2013 -939.04947 11486.001 - 1900 274.95571 -3376.1525 -2967.1767 -557.57811 11485.93 - 2000 286.6494 -3387.2487 -2960.8795 -874.00502 11484.534 - 2100 301.45624 -3391.8264 -2943.4331 -1081.5931 11481.54 - 2200 294.31641 -3388.9801 -2951.2068 -874.50856 11476.941 - 2300 308.19066 -3397.6354 -2939.2252 -1180.813 11470.81 - 2400 294.64485 -3394.5337 -2956.2718 -968.71497 11462.705 - 2500 298.56162 -3398.2204 -2954.1326 -933.7456 11452.815 - 2600 294.06753 -3394.6475 -2957.2443 -699.18137 11441.168 - 2700 293.43299 -3392.0706 -2955.6113 -469.64296 11428.099 - 2800 294.09756 -3396.3977 -2958.9499 -245.0764 11414.04 - 2900 299.63675 -3400.8857 -2955.1988 -183.76834 11399.474 - 3000 289.06398 -3398.5529 -2968.5921 99.751425 11384.569 - 3100 307.44213 -3408.7747 -2951.4778 -8.3031637 11369.696 - 3200 302.98498 -3406.3856 -2955.7184 182.98744 11355.058 - 3300 291.9362 -3402.8973 -2968.6643 497.72457 11340.867 - 3400 295.54663 -3410.1026 -2970.4993 587.20344 11327.555 - 3500 304.27556 -3418.4127 -2965.8259 574.20245 11315.364 - 3600 303.72416 -3418.133 -2966.3663 573.08992 11304.186 - 3700 309.84914 -3426.5382 -2965.6611 418.30717 11294.016 - 3800 317.00037 -3430.4681 -2958.9541 467.30843 11284.802 - 3900 297.49383 -3424.0999 -2981.6004 779.41312 11276.818 - 4000 299.31354 -3421.8877 -2976.6815 903.93135 11270.237 - 4100 294.42695 -3423.8465 -2985.9087 1006.7998 11265.197 - 4200 300.01777 -3428.3819 -2982.1283 922.16275 11261.965 - 4300 292.77221 -3426.1312 -2990.6547 959.47941 11260.451 - 4400 300.87895 -3431.0308 -2983.4961 790.75992 11260.593 - 4500 290.78158 -3422.5048 -2989.9892 1001.9136 11262.315 - 4600 297.70252 -3430.615 -2987.8051 741.34784 11265.627 - 4700 303.5284 -3430.3888 -2978.9133 665.85341 11270.32 - 4800 291.67229 -3426.7342 -2992.8938 674.67006 11276.471 - 4900 297.00112 -3426.7467 -2984.98 532.96983 11283.928 - 5000 301.01123 -3430.4774 -2982.746 304.12386 11292.466 - 5100 302.29794 -3430.5071 -2980.8618 154.274 11301.776 - 5200 298.81333 -3428.9592 -2984.497 71.617996 11311.612 - 5300 287.74054 -3421.9947 -2994.0024 126.94546 11321.814 - 5400 299.8741 -3430.5222 -2984.4822 -283.50833 11332.317 - 5500 285.30311 -3421.1025 -2996.7357 -152.79946 11342.614 - 5600 293.4497 -3423.1142 -2986.63 -384.69324 11352.571 - 5700 292.90437 -3421.8788 -2986.2057 -385.78559 11361.964 - 5800 295.75086 -3421.8274 -2981.9204 -538.6221 11370.715 - 5900 285.54471 -3417.8008 -2993.0746 -584.6133 11378.554 - 6000 279.42138 -3415.0373 -2999.4192 -496.44729 11385.309 - 6100 292.98635 -3420.2915 -2984.4965 -807.7782 11390.881 - 6200 285.18497 -3413.9471 -2989.7561 -720.47221 11394.96 - 6300 296.76693 -3419.0502 -2977.6318 -883.05972 11397.626 - 6400 288.53322 -3415.8922 -2986.7209 -743.81572 11398.671 - 6500 301.89212 -3418.3134 -2969.2718 -760.06071 11398.197 - 6600 295.43874 -3414.401 -2974.9583 -595.49387 11396.453 - 6700 307.77134 -3414.4111 -2956.6245 -619.65168 11393.607 - 6800 307.77881 -3415.132 -2957.3343 -598.73379 11389.666 - 6900 299.95571 -3411.6113 -2965.4499 -414.64515 11384.775 - 7000 310.48581 -3418.9557 -2957.1316 -554.8734 11379.061 - 7100 297.78265 -3411.5928 -2968.6637 -204.17877 11372.511 - 7200 308.16321 -3414.8796 -2956.5102 -168.32518 11365.403 - 7300 305.49867 -3410.8638 -2956.4577 -63.088242 11357.993 - 7400 302.44796 -3410.8142 -2960.9458 62.696434 11350.522 - 7500 312.15684 -3419.0214 -2954.7118 27.395999 11343.127 - 7600 307.34561 -3414.5741 -2957.4208 257.94209 11335.847 - 7700 304.79016 -3411.896 -2958.5437 470.94979 11328.999 - 7800 311.79257 -3417.7252 -2953.9574 385.82094 11322.846 - 7900 316.24138 -3419.8749 -2949.4899 332.38484 11317.485 - 8000 315.73781 -3421.0721 -2951.436 300.24782 11312.939 - 8100 303.38025 -3416.1142 -2964.8591 623.97214 11309.099 - 8200 313.53945 -3418.4381 -2952.072 462.62665 11306.275 - 8300 312.90183 -3417.7579 -2952.3402 535.34718 11304.458 - 8400 302.89319 -3412.1607 -2961.63 754.08676 11303.725 - 8500 321.89652 -3422.325 -2943.5284 382.37676 11304.219 - 8600 308.02194 -3419.4464 -2961.2871 471.90335 11305.76 - 8700 310.12893 -3419.2625 -2957.9692 389.78683 11308.17 - 8800 306.85617 -3418.0084 -2961.5831 425.37989 11311.375 - 8900 287.92832 -3407.5424 -2979.2708 659.46236 11315.622 - 9000 278.06342 -3403.7402 -2990.142 757.54946 11321.103 - 9100 290.97422 -3412.7395 -2979.9374 406.79415 11327.735 - 9200 285.14294 -3408.7977 -2984.6692 329.51839 11335.252 - 9300 280.67249 -3406.8005 -2989.3214 234.83036 11343.32 - 9400 289.42707 -3416.0941 -2985.5933 -28.179186 11351.699 - 9500 285.62232 -3407.4208 -2982.5793 10.204022 11360.293 - 9600 285.51121 -3409.1935 -2984.5173 -102.42078 11368.884 - 9700 280.01648 -3404.052 -2987.5487 -91.259523 11377.233 - 9800 289.42587 -3410.2875 -2979.7884 -383.72706 11385.424 - 9900 291.01583 -3408.3435 -2975.4795 -514.96551 11393.129 - 10000 290.66211 -3409.5137 -2977.1759 -667.48493 11399.792 -Loop time of 3.25989 on 1 procs for 10000 steps with 500 atoms + binsize = 3.5, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.725 | 5.725 | 5.725 Mbytes +Step Temp f_fxgREM PotEng TotEng Press Volume + 0 303.5147 121.37576 -3379.1918 -2927.7367 2019.3482 11374.376 + 10 302.01819 121.39208 -3379.7359 -2930.5067 2029.7257 11374.385 + 20 299.66358 121.35742 -3378.5808 -2932.854 2064.1626 11374.412 + 30 297.90005 121.29795 -3376.5984 -2933.4946 2105.0144 11374.459 + 40 297.80982 121.28845 -3376.2818 -2933.3122 2115.52 11374.525 + 50 299.23154 121.29836 -3376.6121 -2931.5279 2107.3264 11374.611 + 60 302.03518 121.3687 -3378.9567 -2929.7023 2065.3714 11374.717 + 70 306.89734 121.46445 -3382.1482 -2925.6616 2002.3669 11374.842 + 80 312.96036 121.61757 -3387.2525 -2921.7477 1912.484 11374.984 + 90 317.17373 121.67419 -3389.1395 -2917.3676 1869.1357 11375.141 + 100 318.12855 121.67592 -3389.1972 -2916.0051 1862.4917 11375.313 + 110 317.40874 121.63553 -3387.8509 -2915.7295 1879.9199 11375.498 + 120 317.26883 121.64121 -3388.0404 -2916.1271 1874.5547 11375.698 + 130 318.44405 121.66687 -3388.8957 -2915.2343 1848.3116 11375.912 + 140 320.49327 121.72022 -3390.6741 -2913.9647 1801.0042 11376.14 + 150 321.57523 121.72069 -3390.6897 -2912.3709 1773.8294 11376.38 + 160 319.8381 121.66628 -3388.8758 -2913.1409 1780.9458 11376.633 + 170 314.72914 121.61398 -3387.1325 -2918.9968 1807.0616 11376.897 + 180 307.88565 121.47522 -3382.5075 -2924.5509 1880.836 11377.175 + 190 302.4306 121.38539 -3379.5129 -2929.6703 1935.1807 11377.468 + 200 300.55209 121.36415 -3378.8051 -2931.7566 1948.6317 11377.778 + 210 302.1658 121.35469 -3378.4897 -2929.0409 1937.2038 11378.104 + 220 306.03052 121.42929 -3380.9764 -2925.7792 1873.9509 11378.447 + 230 311.24302 121.51255 -3383.7517 -2920.8013 1791.4031 11378.804 + 240 317.19613 121.63306 -3387.7686 -2915.9634 1685.3524 11379.175 + 250 321.84027 121.77732 -3392.5772 -2913.8642 1577.0532 11379.556 + 260 322.49145 121.77838 -3392.6128 -2912.9312 1549.3442 11379.945 + 270 319.15693 121.73888 -3391.296 -2916.5742 1566.9032 11380.343 + 280 313.97609 121.65023 -3388.341 -2921.3254 1624.7043 11380.749 + 290 308.48891 121.54438 -3384.8125 -2925.9586 1700.1935 11381.164 + 300 303.98225 121.46419 -3382.1398 -2929.9893 1768.5032 11381.592 + 310 301.16194 121.35538 -3378.5127 -2930.5572 1843.3781 11382.032 + 320 299.57734 121.33603 -3377.8676 -2932.269 1876.5448 11382.487 + 330 298.20583 121.29686 -3376.5619 -2933.0033 1911.6195 11382.958 + 340 296.68231 121.27869 -3375.9562 -2934.6638 1930.6539 11383.445 + 350 296.07804 121.2376 -3374.5866 -2934.193 1944.7497 11383.949 + 360 297.85202 121.28674 -3376.2248 -2933.1925 1904.3778 11384.469 + 370 302.07191 121.34854 -3378.2848 -2928.9758 1841.3625 11385.006 + 380 307.49834 121.42425 -3380.8082 -2923.4278 1766.696 11385.557 + 390 312.23703 121.47974 -3382.6579 -2918.229 1706.4716 11386.122 + 400 315.07191 121.54428 -3384.8092 -2916.1636 1657.8281 11386.698 + 410 315.94513 121.55364 -3385.1213 -2915.1768 1646.7603 11387.284 + 420 315.30599 121.57916 -3385.9721 -2916.9783 1640.6111 11387.881 + 430 313.40144 121.54636 -3384.8785 -2918.7176 1663.6634 11388.488 + 440 310.63766 121.51 -3383.6667 -2921.6167 1688.3414 11389.105 + 450 308.5878 121.47864 -3382.6214 -2923.6204 1700.4035 11389.733 + 460 308.95854 121.50288 -3383.4294 -2923.877 1671.0969 11390.374 + 470 311.48972 121.52682 -3384.2274 -2920.91 1625.4736 11391.025 + 480 313.53991 121.55393 -3385.131 -2918.7641 1577.8293 11391.686 + 490 312.7438 121.56121 -3385.3737 -2920.191 1552.5511 11392.356 + 500 309.36576 121.48237 -3382.7455 -2922.5874 1576.3991 11393.035 + 510 306.02972 121.44378 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121.24088 -3374.6961 -2935.3176 1582.8686 11404.925 + 670 293.59119 121.20717 -3373.5724 -2936.8778 1600.8585 11405.729 + 680 295.36949 121.2459 -3374.8633 -2935.5236 1570.3505 11406.543 + 690 299.69654 121.34257 -3378.0857 -2932.3098 1504.2637 11407.368 + 700 304.59438 121.47324 -3382.4412 -2929.3802 1424.8523 11408.201 + 710 307.96318 121.55668 -3385.2225 -2927.1506 1376.6337 11409.041 + 720 308.35357 121.56263 -3385.4211 -2926.7686 1378.8984 11409.886 + 730 305.33918 121.48732 -3382.9107 -2928.7418 1432.0987 11410.738 + 740 300.03501 121.40623 -3380.2078 -2933.9285 1495.6399 11411.596 + 750 295.12581 121.33235 -3377.7448 -2938.7676 1544.9785 11412.463 + 760 293.47318 121.31724 -3377.2413 -2940.7222 1541.8243 11413.339 + 770 296.15733 121.36068 -3378.6892 -2938.1776 1481.8128 11414.225 + 780 301.50769 121.4365 -3381.2166 -2932.7467 1388.956 11415.119 + 790 306.13175 121.49937 -3383.3122 -2927.9645 1304.7183 11416.02 + 800 307.37357 121.53662 -3384.554 -2927.3591 1254.4126 11416.925 + 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296.83121 102.425 -3414.1667 -2972.6528 1820.2242 11306.339 + 3590 299.40835 102.45142 -3415.0473 -2969.7001 1814.7337 11305.256 + 3600 303.72416 102.54399 -3418.133 -2966.3663 1776.3583 11304.186 + 3610 306.01634 102.6216 -3420.7201 -2965.5439 1749.7039 11303.126 + 3620 305.55262 102.60977 -3420.3255 -2965.8392 1765.4152 11302.077 + 3630 304.57163 102.63343 -3421.1144 -2968.0872 1765.4959 11301.038 + 3640 305.30717 102.6951 -3423.17 -2969.0487 1738.5722 11300.01 + 3650 308.72489 102.74655 -3424.8852 -2965.6803 1698.6812 11298.992 + 3660 314.25616 102.81071 -3427.0236 -2959.5914 1642.1546 11297.983 + 3670 318.77387 102.86748 -3428.9162 -2954.7642 1591.2985 11296.982 + 3680 319.05704 102.93054 -3431.0179 -2956.4447 1555.9802 11295.987 + 3690 315.13607 102.84231 -3428.077 -2959.3359 1601.0719 11294.998 + 3700 309.84914 102.79615 -3426.5382 -2965.6611 1643.5177 11294.016 + 3710 305.40551 102.7076 -3423.5867 -2969.3192 1707.8822 11293.042 + 3720 301.34948 102.63663 -3421.2208 -2972.9863 1768.786 11292.077 + 3730 296.59888 102.59824 -3419.9415 -2978.7731 1820.8679 11291.124 + 3740 292.28387 102.55445 -3418.4818 -2983.7317 1874.4435 11290.182 + 3750 291.13037 102.5587 -3418.6234 -2985.589 1896.9702 11289.254 + 3760 295.00271 102.61196 -3420.3988 -2981.6046 1878.5913 11288.34 + 3770 302.82353 102.73753 -3424.5843 -2974.1572 1812.1412 11287.44 + 3780 311.42994 102.83988 -3427.9959 -2964.7674 1749.2897 11286.551 + 3790 317.21506 102.91893 -3430.6312 -2958.7978 1707.1872 11285.672 + 3800 317.00037 102.91404 -3430.4681 -2958.9541 1721.4524 11284.802 + 3810 310.53506 102.84492 -3428.164 -2966.2666 1785.8067 11283.94 + 3820 301.55788 102.76479 -3425.4929 -2976.9484 1864.5093 11283.09 + 3830 294.80905 102.67117 -3422.3725 -2983.8663 1940.4006 11282.252 + 3840 291.64203 102.62422 -3420.8075 -2987.012 1983.6015 11281.428 + 3850 290.50064 102.60013 -3420.0044 -2987.9067 2005.7326 11280.62 + 3860 290.64227 102.64274 -3421.4246 -2989.1162 1994.7856 11279.828 + 3870 291.69903 102.61638 -3420.546 -2986.6658 2007.2277 11279.052 + 3880 293.02163 102.65721 -3421.907 -2986.0595 1992.7235 11278.292 + 3890 294.48063 102.68813 -3422.9378 -2984.9202 1980.3679 11277.547 + 3900 297.49383 102.723 -3424.0999 -2981.6004 1959.8462 11276.818 + 3910 302.78986 102.79675 -3426.5583 -2976.1813 1913.544 11276.103 + 3920 308.98297 102.88823 -3429.6078 -2970.0191 1854.6959 11275.402 + 3930 313.55015 102.92337 -3430.7789 -2964.3968 1824.8498 11274.713 + 3940 314.33643 102.9164 -3430.5467 -2962.995 1830.2091 11274.035 + 3950 311.12468 102.87571 -3429.1902 -2966.4158 1869.6752 11273.367 + 3960 306.66509 102.79213 -3426.4042 -2970.2631 1936.3967 11272.713 + 3970 304.19975 102.75473 -3425.1575 -2972.6834 1981.823 11272.071 + 3980 303.32362 102.74554 -3424.8514 -2973.6805 2010.6912 11271.444 + 3990 301.69065 102.6812 -3422.7067 -2973.9648 2060.2104 11270.832 + 4000 299.31354 102.65663 -3421.8877 -2976.6815 2091.3695 11270.237 + 4010 298.4143 102.67825 -3422.6085 -2978.7398 2094.3863 11269.659 + 4020 300.32501 102.70326 -3423.4418 -2976.7312 2083.8144 11269.097 + 4030 303.70295 102.75858 -3425.2862 -2973.551 2056.1493 11268.553 + 4040 306.03121 102.82936 -3427.6452 -2972.447 2027.1461 11268.024 + 4050 305.85905 102.81853 -3427.2844 -2972.3422 2041.415 11267.511 + 4060 303.10961 102.76813 -3425.6043 -2974.7517 2083.1552 11267.013 + 4070 298.87472 102.71861 -3423.9537 -2979.4002 2130.6878 11266.532 + 4080 295.0944 102.66409 -3422.1363 -2983.2057 2177.2536 11266.068 + 4090 293.45363 102.67374 -3422.4579 -2985.9678 2188.3937 11265.623 + 4100 294.42695 102.7154 -3423.8465 -2985.9087 2175.8505 11265.197 + 4110 296.68701 102.75294 -3425.098 -2983.7986 2159.164 11264.791 + 4120 297.9877 102.75995 -3425.3315 -2982.0974 2155.07 11264.402 + 4130 297.67801 102.77783 -3425.9277 -2983.1542 2148.5468 11264.032 + 4140 297.14688 102.77251 -3425.7503 -2983.7668 2151.9702 11263.68 + 4150 296.45653 102.78842 -3426.2807 -2985.3241 2150.3149 11263.346 + 4160 294.02518 102.72237 -3424.0791 -2986.7389 2189.8253 11263.03 + 4170 290.1258 102.66926 -3422.3085 -2990.7684 2228.6985 11262.734 + 4180 288.48138 102.64268 -3421.4226 -2992.3285 2247.0558 11262.458 + 4190 292.19589 102.72551 -3424.1836 -2989.5644 2199.0438 11262.202 + 4200 300.01777 102.85146 -3428.3819 -2982.1283 2114.257 11261.965 + 4210 306.9325 102.9835 -3432.7832 -2976.2444 2026.4118 11261.746 + 4220 308.67703 102.99298 -3433.0993 -2973.9656 2003.8822 11261.542 + 4230 305.52318 102.92733 -3430.9111 -2976.4686 2029.4854 11261.353 + 4240 301.95285 102.86319 -3428.773 -2979.641 2057.7586 11261.179 + 4250 302.09525 102.90323 -3430.1076 -2980.7638 2032.4398 11261.02 + 4260 305.6598 102.98387 -3432.7955 -2978.1497 1980.4735 11260.878 + 4270 308.48583 103.02162 -3434.0539 -2975.2046 1952.1348 11260.75 + 4280 306.91152 102.99985 -3433.3282 -2976.8206 1969.2501 11260.635 + 4290 300.67491 102.90661 -3430.2203 -2982.9891 2035.6799 11260.535 + 4300 292.77221 102.78394 -3426.1312 -2990.6547 2120.095 11260.451 + 4310 287.067 102.6988 -3423.2934 -2996.303 2177.5044 11260.384 + 4320 285.77306 102.70469 -3423.4896 -2998.4238 2176.9308 11260.337 + 4330 287.93474 102.74366 -3424.7887 -2996.5076 2144.5795 11260.309 + 4340 290.8339 102.74648 -3424.8828 -2992.2894 2120.098 11260.3 + 4350 292.82345 102.8064 -3426.8801 -2991.3274 2076.505 11260.309 + 4360 294.9143 102.83229 -3427.743 -2989.0803 2048.2586 11260.335 + 4370 299.08154 102.87024 -3429.0079 -2984.1468 2013.8814 11260.377 + 4380 303.63153 102.97338 -3432.4461 -2980.8172 1956.6834 11260.435 + 4390 304.57354 102.98572 -3432.8573 -2979.8273 1948.6949 11260.507 + 4400 300.87895 102.93092 -3431.0308 -2983.4961 1983.1289 11260.593 + 4410 295.65701 102.82513 -3427.5043 -2987.7369 2040.1387 11260.694 + 4420 293.3237 102.77145 -3425.715 -2989.4182 2065.3496 11260.811 + 4430 295.01563 102.80305 -3426.7682 -2987.9548 2043.8285 11260.944 + 4440 298.4772 102.86957 -3428.9856 -2985.0233 2005.6114 11261.094 + 4450 301.13223 102.9356 -3431.1868 -2983.2755 1975.0206 11261.259 + 4460 301.89227 102.93713 -3431.2376 -2982.1957 1982.6105 11261.439 + 4470 300.28387 102.89839 -3429.9464 -2983.2968 2017.0716 11261.634 + 4480 297.05808 102.8191 -3427.3034 -2985.4521 2072.7002 11261.844 + 4490 293.469 102.75012 -3425.004 -2988.4911 2119.8915 11262.071 + 4500 290.78158 102.67514 -3422.5048 -2989.9892 2156.2447 11262.315 + 4510 290.73617 102.65235 -3421.7448 -2989.2968 2153.3212 11262.579 + 4520 294.32778 102.7206 -3424.0201 -2986.2299 2096.3418 11262.861 + 4530 299.91273 102.8312 -3427.7068 -2981.6093 2014.2303 11263.16 + 4540 304.60313 102.95974 -3431.9914 -2978.9174 1929.6241 11263.475 + 4550 307.28106 103.02595 -3434.1984 -2977.1411 1880.6462 11263.803 + 4560 308.27577 103.06639 -3435.5465 -2977.0096 1850.8298 11264.144 + 4570 307.99922 103.0479 -3434.9301 -2976.8046 1850.949 11264.496 + 4580 306.06231 103.00796 -3433.5987 -2978.3542 1866.6241 11264.861 + 4590 302.26958 102.96323 -3432.1076 -2982.5045 1891.8599 11265.238 + 4600 297.70252 102.91845 -3430.615 -2987.8051 1920.8347 11265.627 + 4610 294.21609 102.84295 -3428.0984 -2990.4743 1958.4108 11266.031 + 4620 293.29941 102.83043 -3427.6811 -2991.4205 1962.7033 11266.45 + 4630 294.36308 102.85615 -3428.5383 -2990.6956 1946.4919 11266.883 + 4640 294.8602 102.8337 -3427.7901 -2989.2079 1951.4946 11267.332 + 4650 293.9871 102.8099 -3426.9968 -2989.7133 1960.3116 11267.795 + 4660 294.1184 102.79348 -3426.4492 -2988.9704 1959.5612 11268.272 + 4670 298.06081 102.84732 -3428.2439 -2984.901 1916.7232 11268.765 + 4680 304.46101 102.93099 -3431.0331 -2978.1704 1855.1156 11269.271 + 4690 307.80166 102.97961 -3432.6537 -2974.8221 1822.2179 11269.79 + 4700 303.5284 102.91166 -3430.3888 -2978.9133 1867.2507 11270.32 + 4710 292.93985 102.75505 -3425.1682 -2989.4424 1972.8779 11270.863 + 4720 282.80864 102.56624 -3418.8747 -2998.2183 2088.2251 11271.421 + 4730 279.54492 102.50596 -3416.8654 -3001.0635 2121.2165 11271.997 + 4740 283.59197 102.60055 -3420.0185 -2998.1969 2055.2536 11272.592 + 4750 290.50915 102.72332 -3424.1105 -2992.0002 1958.2023 11273.205 + 4760 295.55717 102.82938 -3427.6461 -2988.0273 1869.7491 11273.832 + 4770 297.10237 102.83836 -3427.9452 -2986.028 1835.656 11274.473 + 4780 295.64549 102.80534 -3426.8448 -2987.0945 1835.3742 11275.127 + 4790 293.06236 102.79851 -3426.6171 -2990.709 1834.9943 11275.793 + 4800 291.67229 102.80203 -3426.7342 -2992.8938 1830.608 11276.471 + 4810 292.01249 102.83596 -3427.8653 -2993.5189 1808.283 11277.163 + 4820 292.63447 102.82289 -3427.4297 -2992.1581 1800.5145 11277.866 + 4830 292.30669 102.78737 -3426.2456 -2991.4616 1800.4025 11278.582 + 4840 291.10859 102.82136 -3427.3785 -2994.3766 1772.8694 11279.31 + 4850 289.34267 102.79533 -3426.5111 -2996.1358 1770.4823 11280.049 + 4860 287.57191 102.72187 -3424.0623 -2996.3208 1790.1216 11280.801 + 4870 287.06384 102.66375 -3422.125 -2995.1393 1805.8897 11281.564 + 4880 288.69681 102.68168 -3422.7227 -2993.3081 1789.6338 11282.34 + 4890 292.42718 102.73555 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-3413.1173 -2974.4663 903.22075 11365.488 + 9570 290.40096 112.35764 -3411.9212 -2979.9718 932.38356 11366.34 + 9580 286.29201 112.28111 -3409.3702 -2983.5326 974.27019 11367.19 + 9590 284.43019 112.24597 -3408.199 -2985.1307 989.3227 11368.037 + 9600 285.51121 112.27581 -3409.1935 -2984.5173 966.56608 11368.884 + 9610 288.45354 112.34055 -3411.3518 -2982.299 923.3948 11369.729 + 9620 291.32182 112.36459 -3412.1531 -2978.834 899.37806 11370.572 + 9630 292.39753 112.34679 -3411.5598 -2976.6406 902.54186 11371.411 + 9640 290.87259 112.30526 -3410.1755 -2977.5245 926.55839 11372.247 + 9650 287.48488 112.2523 -3408.4099 -2980.7979 959.12895 11373.081 + 9660 284.41335 112.17697 -3405.899 -2982.8557 993.46031 11373.913 + 9670 282.82188 112.12245 -3404.0816 -2983.4055 1007.6678 11374.744 + 9680 281.77842 112.0967 -3403.2233 -2984.0993 1002.041 11375.574 + 9690 280.6217 112.08879 -3402.9598 -2985.5563 987.22962 11376.404 + 9700 280.01648 112.12156 -3404.052 -2987.5487 956.73998 11377.233 + 9710 280.63233 112.14306 -3404.7687 -2987.3494 932.01227 11378.06 + 9720 281.49434 112.20016 -3406.672 -2987.9705 899.7806 11378.886 + 9730 280.71403 112.17063 -3405.6877 -2988.1468 913.55575 11379.709 + 9740 277.5257 112.10088 -3403.3627 -2990.5643 953.39434 11380.53 + 9750 273.74903 112.0686 -3402.2867 -2995.1057 976.53226 11381.349 + 9760 272.67467 112.06158 -3402.0527 -2996.4698 971.31266 11382.169 + 9770 275.6271 112.12555 -3404.1849 -2994.2105 912.45814 11382.987 + 9780 281.13705 112.2005 -3406.6835 -2988.5134 831.373 11383.804 + 9790 286.56255 112.26217 -3408.7391 -2982.499 754.28742 11384.616 + 9800 289.42587 112.30862 -3410.2875 -2979.7884 697.9133 11385.424 + 9810 288.5641 112.31641 -3410.5471 -2981.3299 678.82567 11386.224 + 9820 285.09817 112.22935 -3407.6449 -2983.583 714.78694 11387.017 + 9830 281.59835 112.18914 -3406.3045 -2987.4483 736.70022 11387.804 + 9840 280.34136 112.17445 -3405.8149 -2988.8283 738.86061 11388.586 + 9850 282.1127 112.15105 -3405.0351 -2985.4139 728.41149 11389.361 + 9860 285.987 112.19812 -3406.604 -2981.22 677.28745 11390.131 + 9870 290.07281 112.22891 -3407.6304 -2976.1691 628.82676 11390.894 + 9880 292.98661 112.26374 -3408.7915 -2972.9961 584.99095 11391.648 + 9890 293.4771 112.31718 -3410.5726 -2974.0477 546.64088 11392.394 + 9900 291.01583 112.25031 -3408.3435 -2975.4795 571.1612 11393.129 + 9910 288.3146 102.21877 -3407.2925 -2978.4464 581.40117 11393.854 + 9920 289.81888 102.2633 -3408.7767 -2977.6931 545.55407 11394.569 + 9930 295.20081 102.38658 -3412.8859 -2973.797 465.59498 11395.273 + 9940 301.57118 102.49325 -3416.4418 -2967.8775 390.81695 11395.964 + 9950 305.76964 102.57072 -3419.024 -2964.2148 338.20222 11396.64 + 9960 306.04627 102.5489 -3418.2967 -2963.076 341.30056 11397.301 + 9970 302.3909 102.50659 -3416.8863 -2967.1028 367.86439 11397.945 + 9980 296.77037 102.38306 -3412.7686 -2971.3451 431.79787 11398.574 + 9990 292.19734 102.29924 -3409.9746 -2975.3532 473.59343 11399.189 + 10000 290.66211 102.28541 -3409.5137 -2977.1759 475.02957 11399.792 +Loop time of 2.71331 on 1 procs for 10000 steps with 500 atoms -Performance: 265.040 ns/day, 0.091 hours/ns, 3067.591 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 318.430 ns/day, 0.075 hours/ns, 3685.535 timesteps/s +100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.5437 | 2.5437 | 2.5437 | 0.0 | 78.03 -Bond | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.02 -Neigh | 0.017251 | 0.017251 | 0.017251 | 0.0 | 0.53 -Comm | 0.08847 | 0.08847 | 0.08847 | 0.0 | 2.71 -Output | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 0.03 -Modify | 0.33628 | 0.33628 | 0.33628 | 0.0 | 10.32 -Other | | 0.2725 | | | 8.36 +Pair | 2.2212 | 2.2212 | 2.2212 | 0.0 | 81.86 +Bond | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.02 +Neigh | 0.014514 | 0.014514 | 0.014514 | 0.0 | 0.53 +Comm | 0.077392 | 0.077392 | 0.077392 | 0.0 | 2.85 +Output | 0.0084445 | 0.0084445 | 0.0084445 | 0.0 | 0.31 +Modify | 0.29973 | 0.29973 | 0.29973 | 0.0 | 11.05 +Other | | 0.09141 | | | 3.37 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -171,4 +1078,4 @@ Neighbor list builds = 18 Dangerous builds = 0 #write_data ${rep}/lj-out.data -Total wall time: 0:00:03 +Total wall time: 0:00:02 diff --git a/examples/USER/misc/grem/lj-temper/3/log.lammps.3 b/examples/USER/misc/grem/lj-temper/3/log.lammps.3 index 2bd265431d..f527308082 100644 --- a/examples/USER/misc/grem/lj-temper/3/log.lammps.3 +++ b/examples/USER/misc/grem/lj-temper/3/log.lammps.3 @@ -16,10 +16,6 @@ read_data 3/lj.data #dump dump all xyz 1000 ${rep}/dump.xyz -thermo 100 -thermo_style custom step temp pe etotal press vol -timestep 1.0 - fix fxnpt all npt temp ${T0} ${T0} 1000.0 iso ${press} ${press} 10000.0 fix fxnpt all npt temp 300 ${T0} 1000.0 iso ${press} ${press} 10000.0 fix fxnpt all npt temp 300 300 1000.0 iso ${press} ${press} 10000.0 @@ -29,133 +25,1044 @@ fix fxgREM all grem ${lambda} -.03 -30000 fxnpt fix fxgREM all grem 930 -.03 -30000 fxnpt thermo_modify press fxgREM_press -temper/grem 10000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker} -temper/grem 10000 100 930 fxgREM fxnpt 10294 98392 +thermo 10 +thermo_style custom step temp f_fxgREM pe etotal press vol +WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:705) +timestep 1.0 + + +temper/grem 10000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker} +temper/grem 10000 100 930 fxgREM fxnpt 10294 98392 Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 - binsize = 3.5 -> bins = 7 7 7 -Memory usage per processor = 5.38075 Mbytes -Step Temp PotEng TotEng Press Volume - 0 290.839 -3356.3647 -2923.7637 13.376266 11488.157 - 100 285.69508 -3350.6878 -2925.738 167.78531 11487.986 - 200 303.33832 -3362.4442 -2911.2515 -285.77881 11487.825 - 300 296.08102 -3356.4942 -2916.0962 -14.958212 11487.267 - 400 293.47704 -3361.3097 -2924.7849 -10.620913 11486.528 - 500 299.4194 -3361.7955 -2916.4318 -50.507149 11485.642 - 600 305.29691 -3363.5524 -2909.4464 -108.7678 11484.625 - 700 303.76824 -3363.3253 -2911.493 -104.4867 11483.395 - 800 294.51417 -3359.4431 -2921.3756 69.012038 11481.959 - 900 317.06683 -3376.5605 -2904.9476 -394.53967 11480.603 - 1000 295.23442 -3359.4678 -2920.3289 140.84436 11479.118 - 1100 295.40528 -3359.5295 -2920.1365 238.50053 11477.82 - 1200 296.4057 -3358.2915 -2917.4104 187.0124 11476.739 - 1300 301.90051 -3364.4524 -2915.3982 37.401199 11475.788 - 1400 292.85338 -3358.8438 -2923.2466 166.77089 11474.892 - 1500 306.57141 -3367.7234 -2911.7217 -37.617278 11474.193 - 1600 303.60667 -3363.5842 -2911.9923 59.354855 11473.503 - 1700 309.11038 -3368.2542 -2908.4759 -77.354272 11473.036 - 1800 300.88534 -3360.8762 -2913.3321 157.35644 11472.739 - 1900 300.76857 -3362.1419 -2914.7714 64.474646 11472.846 - 2000 304.83747 -3362.6904 -2909.2678 74.697763 11473.205 - 2100 303.13383 -3361.2408 -2910.3522 23.427206 11473.697 - 2200 310.28177 -3369.0928 -2907.5722 -54.59024 11474.389 - 2300 301.49445 -3364.3099 -2915.8597 57.698577 11475.107 - 2400 302.32605 -3363.1745 -2913.4874 -101.51258 11475.951 - 2500 312.1335 -3371.5673 -2907.2924 -298.61384 11476.757 - 2600 311.48564 -3369.8118 -2906.5005 -248.29721 11477.348 - 2700 302.70772 -3366.2003 -2915.9455 -112.41764 11477.885 - 2800 296.91863 -3362.2907 -2920.6467 -11.436148 11478.398 - 2900 295.20791 -3360.1207 -2921.0213 28.151935 11478.849 - 3000 298.7181 -3363.3108 -2918.9903 -24.285938 11479.232 - 3100 299.63105 -3361.6655 -2915.987 -85.460877 11479.532 - 3200 299.2326 -3362.7204 -2917.6346 -1.4187391 11479.74 - 3300 292.01842 -3359.6831 -2925.3278 111.54019 11479.801 - 3400 300.40417 -3364.1372 -2917.3087 -35.829416 11479.821 - 3500 303.01655 -3366.1156 -2915.4014 -213.6144 11479.867 - 3600 300.80325 -3367.3344 -2919.9124 -108.94713 11479.727 - 3700 301.93871 -3365.3419 -2916.231 -108.25614 11479.485 - 3800 298.59542 -3364.1482 -2920.0102 -73.755956 11479.116 - 3900 296.82227 -3366.2208 -2924.7202 -102.3413 11478.537 - 4000 298.85366 -3363.1199 -2918.5977 -141.73373 11477.785 - 4100 285.93508 -3361.0953 -2935.7885 33.105452 11476.764 - 4200 294.13198 -3366.6662 -2929.1672 -61.017319 11475.527 - 4300 289.62881 -3360.4118 -2929.6109 72.508715 11474.117 - 4400 292.16548 -3363.2769 -2928.7029 69.460552 11472.679 - 4500 296.10391 -3364.7776 -2924.3455 -44.256514 11471.222 - 4600 298.19488 -3367.9838 -2924.4415 -79.787912 11469.536 - 4700 285.80539 -3358.8854 -2933.7716 197.88821 11467.664 - 4800 306.36811 -3371.2406 -2915.5413 -88.96311 11465.916 - 4900 292.49926 -3361.8643 -2926.7938 185.57775 11464.23 - 5000 290.88226 -3361.5861 -2928.9208 259.04414 11462.735 - 5100 307.58823 -3374.2434 -2916.7292 -29.448909 11461.464 - 5200 302.16928 -3370.5539 -2921.1 -33.25034 11460.298 - 5300 316.06674 -3376.741 -2906.6157 -242.91365 11458.915 - 5400 303.96005 -3370.8575 -2918.7399 -141.06744 11457.186 - 5500 311.74544 -3377.0044 -2913.3067 -274.23168 11455.241 - 5600 300.49781 -3366.7267 -2919.7589 112.99595 11452.946 - 5700 292.28467 -3363.6982 -2928.9469 345.58668 11450.884 - 5800 306.41131 -3375.5954 -2919.8318 44.031034 11449.306 - 5900 304.59946 -3373.6282 -2920.5596 11.550291 11447.886 - 6000 311.8961 -3377.6423 -2913.7205 -109.77328 11446.479 - 6100 291.20342 -3368.383 -2935.24 203.83576 11445.011 - 6200 297.89834 -3373.1747 -2930.0735 26.610471 11443.642 - 6300 300.56911 -3378.1564 -2931.0826 -35.208037 11442.15 - 6400 307.53502 -3382.2265 -2924.7914 -91.070456 11440.514 - 6500 303.68877 -3381.5242 -2929.8102 -47.863863 11438.647 - 6600 307.2743 -3383.4914 -2926.4441 -176.63601 11436.802 - 6700 294.30769 -3379.6274 -2941.8671 24.164729 11434.849 - 6800 303.13931 -3381.7922 -2930.8954 -111.95234 11432.875 - 6900 296.26164 -3381.8788 -2941.2121 -57.549381 11430.738 - 7000 289.01191 -3378.9354 -2949.0521 126.23987 11428.513 - 7100 302.81602 -3388.9706 -2938.5547 -237.78388 11426.322 - 7200 294.50663 -3383.9162 -2945.8599 -39.728782 11423.859 - 7300 290.35305 -3382.6487 -2950.7705 94.790713 11421.387 - 7400 282.82774 -3377.867 -2957.1822 250.1436 11419.087 - 7500 300.09907 -3388.5306 -2942.1559 -155.8278 11416.997 - 7600 297.08335 -3388.2429 -2946.354 -74.771931 11414.718 - 7700 296.10041 -3389.0183 -2948.5914 39.612836 11412.516 - 7800 302.26382 -3392.6735 -2943.079 -108.12678 11410.56 - 7900 299.45316 -3389.6586 -2944.2447 -67.016831 11408.644 - 8000 279.75796 -3383.3458 -2967.227 212.04894 11406.742 - 8100 296.1234 -3391.5243 -2951.0632 14.909942 11405.025 - 8200 283.90018 -3385.3372 -2963.0572 242.009 11403.233 - 8300 294.40491 -3390.3819 -2952.4769 144.49126 11401.685 - 8400 284.83989 -3386.3812 -2962.7034 294.44578 11400.452 - 8500 310.91803 -3399.32 -2936.853 -187.72128 11399.607 - 8600 280.73817 -3381.818 -2964.2413 368.28406 11398.828 - 8700 293.03064 -3389.802 -2953.9412 60.228584 11398.442 - 8800 284.38203 -3385.0501 -2962.0534 283.35374 11398.194 - 8900 296.26156 -3391.0805 -2950.4139 105.69366 11398.307 - 9000 293.15104 -3388.0276 -2951.9876 176.06272 11398.732 - 9100 296.37884 -3387.4524 -2946.6113 188.95802 11399.501 - 9200 299.22093 -3389.1839 -2944.1154 146.14576 11400.688 - 9300 284.90575 -3379.3036 -2955.5278 411.30367 11402.307 - 9400 300.14961 -3385.9354 -2939.4856 205.76471 11404.592 - 9500 298.23305 -3382.4734 -2938.8744 283.06153 11407.279 - 9600 282.24345 -3371.4137 -2951.598 615.47273 11410.426 - 9700 318.39873 -3390.0399 -2916.4459 -28.07165 11414.311 - 9800 311.94009 -3386.2127 -2922.2255 70.507396 11418.547 - 9900 317.20428 -3383.9541 -2912.1367 -26.751232 11423.218 - 10000 318.36799 -3382.5532 -2909.0049 -46.362454 11428.313 -Loop time of 3.25989 on 1 procs for 10000 steps with 500 atoms + binsize = 3.5, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.726 | 5.726 | 5.726 Mbytes +Step Temp f_fxgREM PotEng TotEng Press Volume + 0 290.839 130.69094 -3356.3647 -2923.7637 984.84519 11488.157 + 10 298.49016 130.86737 -3362.2456 -2918.2641 859.03195 11488.157 + 20 305.83037 130.96693 -3365.5642 -2910.6647 767.08539 11488.154 + 30 310.23182 131.06065 -3368.6884 -2907.2421 702.03461 11488.147 + 40 310.27284 131.0497 -3368.3232 -2906.8159 710.83789 11488.133 + 50 306.53667 130.92563 -3364.1878 -2908.2377 791.89147 11488.113 + 60 301.05575 130.86235 -3362.0784 -2914.2808 863.90359 11488.089 + 70 295.62185 130.74887 -3358.2958 -2918.5807 955.29537 11488.062 + 80 291.00386 130.62365 -3354.1217 -2921.2755 1042.3776 11488.035 + 90 287.64085 130.55052 -3351.684 -2923.84 1097.142 11488.009 + 100 285.69508 130.52063 -3350.6878 -2925.738 1122.7009 11487.986 + 110 285.01446 130.47978 -3349.3259 -2925.3885 1140.7237 11487.966 + 120 285.5602 130.50213 -3350.0709 -2925.3218 1121.9272 11487.95 + 130 287.3227 130.55196 -3351.7321 -2924.3613 1078.8905 11487.937 + 140 290.25957 130.63244 -3354.4147 -2922.6756 1011.0918 11487.926 + 150 294.42021 130.70913 -3356.9709 -2919.0432 934.87446 11487.916 + 160 299.06616 130.7992 -3359.9734 -2915.1351 851.34367 11487.905 + 170 302.27193 130.85741 -3361.9138 -2912.3072 789.33919 11487.892 + 180 303.13784 130.86602 -3362.2007 -2911.3062 761.6671 11487.874 + 190 302.80628 130.87507 -3362.5024 -2912.101 742.62168 11487.852 + 200 303.33832 130.87333 -3362.4442 -2911.2515 726.73054 11487.825 + 210 305.5023 130.89943 -3363.3144 -2908.9029 697.09488 11487.792 + 220 307.85065 130.92123 -3364.0411 -2906.1366 675.71467 11487.753 + 230 308.22104 130.93218 -3364.406 -2905.9506 678.93554 11487.707 + 240 305.74564 130.91929 -3363.9764 -2909.2029 715.50833 11487.654 + 250 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-2955.5278 1422.7686 11402.307 + 9310 285.42822 121.37995 -3379.3318 -2954.7789 1426.0405 11402.507 + 9320 286.82007 121.40428 -3380.1425 -2953.5194 1414.227 11402.715 + 9330 288.91408 121.46087 -3382.0289 -2952.2911 1383.6449 11402.932 + 9340 292.09688 121.48175 -3382.7249 -2948.2529 1358.7437 11403.155 + 9350 296.56634 121.57704 -3385.9015 -2944.7815 1297.5151 11403.385 + 9360 301.5146 121.64133 -3388.0442 -2939.5641 1246.6031 11403.62 + 9370 305.17646 121.69805 -3389.9351 -2936.0082 1205.885 11403.859 + 9380 305.87527 121.73266 -3391.0886 -2936.1223 1188.3813 11404.101 + 9390 303.44747 121.69083 -3389.6944 -2938.3393 1213.8539 11404.344 + 9400 300.14961 121.57806 -3385.9354 -2939.4856 1269.3223 11404.592 + 9410 298.87347 121.55313 -3385.1045 -2940.5529 1279.5551 11404.843 + 9420 300.64536 121.59112 -3386.3708 -2939.1836 1250.9125 11405.098 + 9430 303.88367 121.61609 -3387.2029 -2935.1989 1222.1667 11405.358 + 9440 306.12219 121.60308 -3386.7693 -2931.4357 1216.9441 11405.621 + 9450 305.90898 121.6167 -3387.2234 -2932.2069 1218.1731 11405.887 + 9460 303.4797 121.60203 -3386.7342 -2935.3311 1245.1004 11406.155 + 9470 300.23214 121.54105 -3384.7016 -2938.129 1296.09 11406.428 + 9480 297.52756 121.44255 -3381.4183 -2938.8686 1356.1742 11406.706 + 9490 296.66368 121.45619 -3381.8728 -2940.6081 1358.6314 11406.989 + 9500 298.23305 121.4742 -3382.4734 -2938.8744 1341.4864 11407.279 + 9510 301.69507 121.51052 -3383.6839 -2934.9354 1303.2621 11407.574 + 9520 305.65307 121.54783 -3384.9276 -2930.2918 1259.9618 11407.875 + 9530 308.96601 121.63652 -3387.8839 -2928.3204 1201.4448 11408.179 + 9540 310.90613 121.65292 -3388.4306 -2925.9813 1185.3894 11408.486 + 9550 310.34517 121.6161 -3387.2034 -2925.5885 1213.9627 11408.795 + 9560 306.11703 121.50118 -3383.3726 -2928.0467 1301.1064 11409.107 + 9570 298.57301 121.39359 -3379.7864 -2935.6817 1405.068 11409.424 + 9580 290.5066 121.24927 -3374.9755 -2942.869 1522.2296 11409.748 + 9590 284.8869 121.21634 -3373.8779 -2950.1302 1575.2586 11410.081 + 9600 282.24345 121.14241 -3371.4137 -2951.598 1617.7619 11410.426 + 9610 281.54477 121.17453 -3372.4844 -2953.7079 1597.5868 11410.783 + 9620 282.37592 121.16698 -3372.2327 -2952.22 1576.0913 11411.152 + 9630 285.87631 121.23507 -3374.5024 -2949.283 1505.9078 11411.532 + 9640 293.23863 121.32922 -3377.6407 -2941.4704 1401.9109 11411.922 + 9650 303.78977 121.52811 -3384.2703 -2932.406 1239.4669 11412.32 + 9660 314.90908 121.70572 -3390.1907 -2921.7873 1086.4486 11412.721 + 9670 323.19384 121.81222 -3393.7407 -2913.0144 985.26121 11413.122 + 9680 326.47698 121.83596 -3394.5319 -2908.9221 957.25276 11413.521 + 9690 324.49204 121.77608 -3392.5359 -2909.8786 1006.3627 11413.917 + 9700 318.39873 121.7012 -3390.0399 -2916.4459 1097.3053 11414.311 + 9710 309.9298 121.56798 -3385.5994 -2924.6024 1230.0749 11414.705 + 9720 301.40115 121.38285 -3379.4283 -2931.117 1381.1748 11415.102 + 9730 295.50304 121.29689 -3376.5631 -2937.0247 1471.7551 11415.506 + 9740 293.69194 121.24535 -3374.845 -2938.0005 1514.4312 11415.918 + 9750 295.82738 121.28075 -3376.0249 -2936.0041 1487.4438 11416.34 + 9760 300.84709 121.36028 -3378.6761 -2931.1888 1414.9851 11416.77 + 9770 306.75344 121.43996 -3381.3319 -2925.0594 1329.8619 11417.208 + 9780 311.02557 121.5807 -3386.0235 -2923.3965 1226.5418 11417.651 + 9790 312.54333 121.58098 -3386.0327 -2921.1481 1193.7173 11418.098 + 9800 311.94009 121.58638 -3386.2127 -2922.2255 1174.8442 11418.547 + 9810 310.63038 121.53963 -3384.6545 -2922.6153 1185.8968 11418.997 + 9820 310.24158 121.54915 -3384.9716 -2923.5107 1179.3273 11419.451 + 9830 310.26239 121.57399 -3385.7997 -2924.3079 1173.2907 11419.906 + 9840 308.09463 121.48045 -3382.6815 -2924.4141 1227.9803 11420.364 + 9850 303.25155 121.36246 -3378.7487 -2927.685 1304.0994 11420.825 + 9860 298.15768 121.24027 -3374.6756 -2931.1886 1376.3331 11421.291 + 9870 296.24967 121.20328 -3373.4426 -2932.7936 1389.8921 11421.764 + 9880 299.74146 121.24008 -3374.6695 -2928.8268 1338.0449 11422.244 + 9890 308.03575 121.3596 -3378.6534 -2920.4736 1226.0774 11422.729 + 9900 317.20428 121.51862 -3383.9541 -2912.1367 1098.4236 11423.218 + 9910 322.01402 121.62253 -3387.4177 -2908.4463 1025.537 11423.707 + 9920 319.17778 121.54485 -3384.8285 -2910.0757 1076.5208 11424.195 + 9930 309.068 121.37161 -3379.0535 -2919.3383 1213.9764 11424.683 + 9940 295.19905 121.13123 -3371.0411 -2931.9549 1399.427 11425.174 + 9950 283.24166 120.94189 -3364.7297 -2943.4292 1547.6253 11425.673 + 9960 278.89942 120.87426 -3362.4754 -2947.6337 1596.4606 11426.182 + 9970 284.59829 120.96752 -3365.5839 -2942.2655 1518.2652 11426.703 + 9980 297.42507 121.21278 -3373.7593 -2931.3621 1336.0099 11427.235 + 9990 310.57569 121.40093 -3380.0309 -2918.0731 1171.2913 11427.773 + 10000 318.36799 121.47659 -3382.5532 -2909.0049 1081.8926 11428.313 +Loop time of 2.71331 on 1 procs for 10000 steps with 500 atoms -Performance: 265.040 ns/day, 0.091 hours/ns, 3067.588 timesteps/s -100.0% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 318.430 ns/day, 0.075 hours/ns, 3685.538 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 | 2.5437 | 2.5437 | 2.5437 | 0.0 | 78.03 -Bond | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.03 -Neigh | 0.027397 | 0.027397 | 0.027397 | 0.0 | 0.84 -Comm | 0.088112 | 0.088112 | 0.088112 | 0.0 | 2.70 -Output | 0.0010602 | 0.0010602 | 0.0010602 | 0.0 | 0.03 -Modify | 0.33726 | 0.33726 | 0.33726 | 0.0 | 10.35 -Other | | 0.2614 | | | 8.02 +Pair | 2.1962 | 2.1962 | 2.1962 | 0.0 | 80.94 +Bond | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.02 +Neigh | 0.022381 | 0.022381 | 0.022381 | 0.0 | 0.82 +Comm | 0.076013 | 0.076013 | 0.076013 | 0.0 | 2.80 +Output | 0.0082834 | 0.0082834 | 0.0082834 | 0.0 | 0.31 +Modify | 0.29315 | 0.29315 | 0.29315 | 0.0 | 10.80 +Other | | 0.1167 | | | 4.30 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -171,4 +1078,4 @@ Neighbor list builds = 29 Dangerous builds = 0 #write_data ${rep}/lj-out.data -Total wall time: 0:00:03 +Total wall time: 0:00:02 diff --git a/examples/USER/misc/grem/lj-temper/in.gREM-temper b/examples/USER/misc/grem/lj-temper/in.gREM-temper index 9e94edec79..2f3a1463c5 100644 --- a/examples/USER/misc/grem/lj-temper/in.gREM-temper +++ b/examples/USER/misc/grem/lj-temper/in.gREM-temper @@ -18,14 +18,15 @@ read_data ${rep}/lj.data #dump dump all xyz 1000 ${rep}/dump.xyz -thermo 10 -thermo_style custom step temp pe etotal press vol -timestep 1.0 - fix fxnpt all npt temp ${T0} ${T0} 1000.0 iso ${press} ${press} 10000.0 fix fxgREM all grem ${lambda} -.03 -30000 fxnpt thermo_modify press fxgREM_press +thermo 10 +thermo_style custom step temp f_fxgREM pe etotal press vol +timestep 1.0 + + temper/grem 10000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker} #write_data ${rep}/lj-out.data diff --git a/src/USER-MISC/fix_grem.cpp b/src/USER-MISC/fix_grem.cpp index fd646fa7ad..5a4e149316 100644 --- a/src/USER-MISC/fix_grem.cpp +++ b/src/USER-MISC/fix_grem.cpp @@ -50,11 +50,8 @@ FixGrem::FixGrem(LAMMPS *lmp, int narg, char **arg) : if (narg < 7) error->all(FLERR,"Illegal fix grem command"); scalar_flag = 1; - vector_flag = 1; - size_vector = 3; + extscalar = 0; global_freq = 1; - extscalar = 1; - extvector = 1; scale_grem = 1.0; @@ -282,6 +279,13 @@ void FixGrem::post_force(int vflag) pe->addstep(update->ntimestep+1); } +/* ---------------------------------------------------------------------- */ + +double FixGrem::compute_scalar() +{ + return tbath / scale_grem; +} + /* ---------------------------------------------------------------------- extract scale factor ------------------------------------------------------------------------- */ diff --git a/src/USER-MISC/fix_grem.h b/src/USER-MISC/fix_grem.h index 4806505f61..1899bf6fc2 100644 --- a/src/USER-MISC/fix_grem.h +++ b/src/USER-MISC/fix_grem.h @@ -34,6 +34,7 @@ class FixGrem : public Fix { void min_setup(int); void post_force(int); void *extract(const char *, int &); + double compute_scalar(); double scale_grem,lambda,eta,h0; int pressflag; From 3214d639aa2e4bcfce48a8918570684eb9f44d42 Mon Sep 17 00:00:00 2001 From: dstelter92 Date: Wed, 14 Jun 2017 12:26:52 -0400 Subject: [PATCH 2/3] removed unneeded .gitignore --- examples/USER/misc/grem/lj-temper/.gitignore | 3 --- 1 file changed, 3 deletions(-) delete mode 100644 examples/USER/misc/grem/lj-temper/.gitignore diff --git a/examples/USER/misc/grem/lj-temper/.gitignore b/examples/USER/misc/grem/lj-temper/.gitignore deleted file mode 100644 index f1c803002c..0000000000 --- a/examples/USER/misc/grem/lj-temper/.gitignore +++ /dev/null @@ -1,3 +0,0 @@ -/run.sh -/screen.* -/log.lammps.* From e7634a44f44263a481fd1b3d60ae2d76a5b071d9 Mon Sep 17 00:00:00 2001 From: dstelter92 Date: Wed, 14 Jun 2017 13:11:54 -0400 Subject: [PATCH 3/3] updated thermo_modify in example --- .../USER/misc/grem/lj-temper/0/log.lammps.0 | 2030 ++++++++--------- .../USER/misc/grem/lj-temper/1/log.lammps.1 | 2028 ++++++++-------- .../USER/misc/grem/lj-temper/2/log.lammps.2 | 2030 ++++++++--------- .../USER/misc/grem/lj-temper/3/log.lammps.3 | 2028 ++++++++-------- .../USER/misc/grem/lj-temper/in.gREM-temper | 5 +- 5 files changed, 4056 insertions(+), 4065 deletions(-) diff --git a/examples/USER/misc/grem/lj-temper/0/log.lammps.0 b/examples/USER/misc/grem/lj-temper/0/log.lammps.0 index 956ec88122..1c1aaaf042 100644 --- a/examples/USER/misc/grem/lj-temper/0/log.lammps.0 +++ b/examples/USER/misc/grem/lj-temper/0/log.lammps.0 @@ -23,16 +23,14 @@ fix fxnpt all npt temp 300 300 1000.0 iso 0 ${press} 10000.0 fix fxnpt all npt temp 300 300 1000.0 iso 0 0 10000.0 fix fxgREM all grem ${lambda} -.03 -30000 fxnpt fix fxgREM all grem 900 -.03 -30000 fxnpt -thermo_modify press fxgREM_press thermo 10 thermo_style custom step temp f_fxgREM pe etotal press vol -WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:705) +thermo_modify press fxgREM_press timestep 1.0 - -temper/grem 10000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker} -temper/grem 10000 100 900 fxgREM fxnpt 10294 98392 +temper/grem 10000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker} +temper/grem 10000 100 900 fxgREM fxnpt 10294 98392 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -47,1022 +45,1022 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 5.728 | 5.728 | 5.728 Mbytes Step Temp f_fxgREM PotEng TotEng Press Volume - 0 299.42262 102.507 -3416.9 -2971.5315 1317.0315 11328.967 - 10 305.01315 102.57259 -3419.0863 -2965.4023 1257.9856 11328.968 - 20 309.92197 102.64755 -3421.585 -2960.5996 1198.0717 11328.97 - 30 311.99962 102.71885 -3423.9618 -2959.886 1155.2217 11328.972 - 40 310.18839 102.69518 -3423.1727 -2961.791 1171.3841 11328.972 - 50 305.15121 102.6302 -3421.0067 -2967.1174 1219.9619 11328.972 - 60 299.39836 102.5938 -3419.7932 -2974.4609 1262.0496 11328.972 - 70 295.2947 102.55104 -3418.3682 -2979.1397 1300.3631 11328.974 - 80 293.51832 102.50438 -3416.8126 -2980.2263 1330.218 11328.978 - 90 293.4313 102.51498 -3417.1659 -2980.7091 1330.3317 11328.985 - 100 294.63941 102.5177 -3417.2566 -2979.0028 1329.0658 11328.996 - 110 297.25348 102.56555 -3418.8518 -2976.7098 1306.5199 11329.01 - 120 300.50388 102.60344 -3420.1147 -2973.138 1285.4072 11329.026 - 130 302.95328 102.6409 -3421.3632 -2970.7432 1265.7076 11329.044 - 140 304.05933 102.70523 -3423.5076 -2971.2424 1238.7175 11329.064 - 150 304.21872 102.71956 -3423.9853 -2971.483 1233.7909 11329.084 - 160 304.38371 102.70642 -3423.5475 -2970.7998 1241.3327 11329.105 - 170 304.80117 102.70106 -3423.3687 -2970.0001 1246.9681 11329.127 - 180 305.13983 102.71028 -3423.6759 -2969.8035 1250.4117 11329.15 - 190 304.94578 102.68774 -3422.9246 -2969.3408 1273.0204 11329.173 - 200 302.86941 102.65221 -3421.7405 -2971.2452 1311.4017 11329.199 - 210 297.662 102.5571 -3418.57 -2975.8203 1384.9502 11329.226 - 220 290.84972 102.4888 -3416.2934 -2983.6765 1448.325 11329.257 - 230 286.66935 102.40548 -3413.5161 -2987.1171 1498.2739 11329.294 - 240 288.43119 102.42846 -3414.2821 -2985.2626 1474.7632 11329.338 - 250 295.9831 102.53577 -3417.8591 -2977.6067 1389.4563 11329.388 - 260 305.50936 102.66938 -3422.3128 -2967.8908 1283.4541 11329.443 - 270 311.52891 102.76931 -3425.6438 -2962.2682 1203.7389 11329.498 - 280 311.04895 102.75023 -3425.0078 -2962.346 1198.5714 11329.554 - 290 305.15136 102.64834 -3421.6115 -2967.722 1250.8685 11329.609 - 300 297.43413 102.53064 -3417.6882 -2975.2774 1317.0588 11329.666 - 310 292.00918 102.45991 -3415.3303 -2980.9888 1355.972 11329.725 - 320 291.38867 102.45449 -3415.1495 -2981.731 1352.8069 11329.788 - 330 294.86583 102.51948 -3417.316 -2978.7254 1310.3111 11329.854 - 340 299.07345 102.62717 -3420.9058 -2976.0567 1252.9095 11329.924 - 350 301.19767 102.64391 -3421.4636 -2973.4549 1242.3289 11329.994 - 360 301.40218 102.64706 -3421.5686 -2973.2557 1247.4076 11330.066 - 370 301.60343 102.63439 -3421.1465 -2972.5342 1262.1311 11330.139 - 380 302.3767 102.66604 -3422.2013 -2972.4389 1259.4393 11330.213 - 390 302.18634 102.66324 -3422.1079 -2972.6286 1272.2198 11330.289 - 400 300.1465 102.64398 -3421.466 -2975.0208 1292.4056 11330.366 - 410 297.66938 102.55498 -3418.4992 -2975.7385 1334.6138 11330.446 - 420 296.70991 102.52861 -3417.6203 -2976.2868 1342.0298 11330.528 - 430 297.60515 102.52266 -3417.4218 -2974.7567 1330.6142 11330.614 - 440 299.48021 102.57498 -3419.166 -2973.7119 1291.7192 11330.703 - 450 301.07427 102.60725 -3420.2418 -2972.4166 1262.3161 11330.793 - 460 302.09454 102.59522 -3419.8407 -2970.498 1254.2937 11330.886 - 470 302.70993 102.61648 -3420.5493 -2970.2912 1236.7301 11330.979 - 480 302.81262 102.62998 -3420.9993 -2970.5885 1224.9768 11331.073 - 490 302.14786 102.61601 -3420.5338 -2971.1117 1227.2657 11331.168 - 500 300.2847 102.59162 -3419.7205 -2973.0698 1237.1345 11331.264 - 510 297.96748 102.55635 -3418.545 -2975.3409 1253.0736 11331.361 - 520 296.76806 102.53422 -3417.8075 -2976.3875 1261.3929 11331.459 - 530 296.70055 102.51748 -3417.2493 -2975.9297 1264.3247 11331.559 - 540 296.45476 102.50595 -3416.8648 -2975.9109 1263.4585 11331.661 - 550 296.25617 102.49905 -3416.6349 -2975.9763 1258.4096 11331.765 - 560 297.43141 102.48149 -3416.0497 -2973.643 1253.3716 11331.87 - 570 299.89275 102.52306 -3417.4354 -2971.3677 1225.2612 11331.977 - 580 301.71033 102.55476 -3418.492 -2969.7207 1210.5663 11332.085 - 590 301.0837 102.56499 -3418.833 -2970.9938 1219.9042 11332.194 - 600 297.98642 102.48227 -3416.0758 -2972.8436 1279.0157 11332.303 - 610 293.64246 102.45555 -3415.1849 -2978.414 1319.4203 11332.414 - 620 290.00186 102.38828 -3412.9426 -2981.5869 1364.3767 11332.528 - 630 289.94928 102.41899 -3413.9664 -2982.6888 1346.3011 11332.646 - 640 295.74572 102.48763 -3416.2545 -2976.3551 1282.6399 11332.768 - 650 306.46178 102.65897 -3421.9655 -2966.1269 1157.3469 11332.892 - 660 317.10206 102.85711 -3428.5703 -2956.905 1024.6123 11333.015 - 670 322.23923 102.91998 -3430.6661 -2951.3597 971.01711 11333.135 - 680 320.5723 102.93397 -3431.1325 -2954.3055 971.37641 11333.248 - 690 314.82311 102.8303 -3427.6765 -2959.401 1043.8772 11333.357 - 700 308.88819 102.71216 -3423.7386 -2964.2908 1132.6107 11333.461 - 710 304.9868 102.66458 -3422.1526 -2968.5078 1191.7994 11333.565 - 720 303.01004 102.61889 -3420.6298 -2969.9253 1244.9905 11333.668 - 730 300.99168 102.60022 -3420.0074 -2972.3051 1286.3373 11333.772 - 740 296.94374 102.54664 -3418.2214 -2976.5401 1343.3831 11333.877 - 750 291.19139 102.44341 -3414.7802 -2981.6551 1418.286 11333.987 - 760 285.41566 102.3714 -3412.3799 -2987.8457 1470.3607 11334.101 - 770 281.59912 102.30948 -3410.3161 -2991.4588 1497.3864 11334.222 - 780 282.54974 102.32011 -3410.6705 -2990.3991 1465.2668 11334.35 - 790 289.63184 102.42814 -3414.2713 -2983.4659 1365.1133 11334.485 - 800 300.03002 102.54734 -3418.2447 -2971.9728 1248.2345 11334.623 - 810 308.28446 102.63792 -3421.2641 -2962.7143 1156.149 11334.763 - 820 310.71517 102.67118 -3422.3726 -2960.2073 1120.0582 11334.902 - 830 307.51937 102.64604 -3421.5347 -2964.1229 1140.285 11335.04 - 840 302.15103 102.52481 -3417.4936 -2968.0669 1214.7275 11335.176 - 850 298.13259 102.46761 -3415.5869 -2972.1373 1260.6289 11335.312 - 860 296.67204 102.44948 -3414.9826 -2973.7055 1277.4341 11335.45 - 870 296.58815 102.49174 -3416.3914 -2975.239 1258.0061 11335.59 - 880 296.07017 102.48007 -3416.0022 -2975.6203 1254.1647 11335.731 - 890 294.71487 102.49894 -3416.6313 -2978.2652 1237.4646 11335.875 - 900 294.38296 102.50186 -3416.7286 -2978.8563 1222.0489 11336.02 - 910 297.14646 102.51252 -3417.0839 -2975.1011 1194.2692 11336.166 - 920 302.00677 102.60648 -3420.216 -2971.0038 1129.8591 11336.312 - 930 305.93557 102.65476 -3421.8253 -2966.7693 1088.81 11336.457 - 940 307.40744 102.65758 -3421.9192 -2964.6739 1076.4934 11336.601 - 950 306.77038 102.64009 -3421.3363 -2965.0386 1081.27 11336.742 - 960 305.29301 102.60192 -3420.0641 -2965.9639 1098.7769 11336.88 - 970 304.01625 102.62204 -3420.7347 -2968.5336 1092.582 11337.017 - 980 303.31176 102.61148 -3420.3825 -2969.2293 1097.0076 11337.151 - 990 302.52222 102.60354 -3420.1179 -2970.139 1102.2743 11337.284 - 1000 301.55478 102.58106 -3419.3685 -2970.8287 1119.0845 11337.415 - 1010 300.80872 102.57382 -3419.1273 -2971.6971 1135.6377 11337.545 - 1020 300.39394 102.57561 -3419.1869 -2972.3737 1155.3807 11337.674 - 1030 299.3407 102.56375 -3418.7917 -2973.5451 1189.6045 11337.802 - 1040 296.64408 102.51102 -3417.0339 -2975.7983 1247.3132 11337.931 - 1050 292.71654 102.45136 -3415.0454 -2979.6518 1305.2651 11338.061 - 1060 290.03112 102.41851 -3413.9503 -2982.551 1336.572 11338.195 - 1070 291.18322 102.40463 -3413.4876 -2980.3746 1334.8754 11338.331 - 1080 295.92737 102.46916 -3415.6386 -2975.4691 1279.273 11338.472 - 1090 301.38195 102.55252 -3418.4174 -2970.1346 1207.9254 11338.614 - 1100 304.76191 102.6003 -3420.01 -2966.6997 1156.9451 11338.757 - 1110 305.67145 102.63011 -3421.0035 -2966.3404 1128.1975 11338.899 - 1120 304.63891 102.59084 -3419.6947 -2966.5674 1142.773 11339.04 - 1130 302.03115 102.55519 -3418.5064 -2969.258 1168.4477 11339.18 - 1140 298.58726 102.51077 -3417.0257 -2972.8997 1203.369 11339.319 - 1150 295.27588 102.46046 -3415.3487 -2976.1482 1238.4543 11339.459 - 1160 292.9158 102.45232 -3415.0775 -2979.3875 1248.5483 11339.6 - 1170 292.32496 102.4632 -3415.4399 -2980.6287 1239.4915 11339.743 - 1180 294.10212 102.48255 -3416.085 -2978.6304 1217.2839 11339.888 - 1190 297.62415 102.51671 -3417.2237 -2974.5303 1185.8951 11340.033 - 1200 300.87935 102.55071 -3418.357 -2970.8218 1160.2874 11340.179 - 1210 302.10425 102.57743 -3419.2477 -2969.8905 1148.6904 11340.325 - 1220 301.30073 102.56135 -3418.7116 -2970.5496 1163.6444 11340.469 - 1230 299.19878 102.52943 -3417.6477 -2972.6122 1189.3942 11340.614 - 1240 296.57738 102.49746 -3416.582 -2975.4456 1214.774 11340.759 - 1250 294.7463 102.46575 -3415.5249 -2977.1121 1234.4882 11340.904 - 1260 295.03023 102.45442 -3415.1473 -2976.3122 1236.6991 11341.051 - 1270 297.27714 102.5085 -3416.95 -2974.7728 1205.9597 11341.2 - 1280 299.58047 102.55561 -3418.5205 -2972.9172 1178.4231 11341.349 - 1290 299.93811 102.56119 -3418.7063 -2972.5711 1174.098 11341.498 - 1300 297.90925 102.50276 -3416.7586 -2973.6412 1202.3568 11341.647 - 1310 294.65437 102.42963 -3414.3209 -2976.0448 1238.1407 11341.797 - 1320 292.32951 102.414 -3413.8001 -2978.9821 1246.8331 11341.948 - 1330 291.73106 102.405 -3413.4999 -2979.5721 1243.4507 11342.101 - 1340 292.46822 102.38863 -3412.9545 -2977.9302 1234.5301 11342.255 - 1350 294.51754 102.45145 -3415.0485 -2976.9759 1188.6151 11342.412 - 1360 298.37904 102.51036 -3417.0121 -2973.1958 1139.0019 11342.568 - 1370 303.20597 102.60772 -3420.2573 -2969.2614 1073.2259 11342.725 - 1380 306.63864 102.64436 -3421.4786 -2965.3768 1039.1403 11342.878 - 1390 306.88908 102.66404 -3422.1346 -2965.6603 1026.5002 11343.029 - 1400 304.0426 102.63248 -3421.0828 -2968.8425 1047.2798 11343.177 - 1410 299.66949 102.56974 -3418.9914 -2973.2558 1086.2273 11343.322 - 1420 295.75762 102.53777 -3417.9258 -2978.0088 1109.3528 11343.465 - 1430 294.21861 102.49465 -3416.4882 -2978.8603 1124.6395 11343.607 - 1440 296.29159 102.52235 -3417.4116 -2976.7003 1096.4628 11343.749 - 1450 301.43074 102.58107 -3419.369 -2971.0136 1045.0821 11343.889 - 1460 306.46756 102.66201 -3422.067 -2966.2197 989.30183 11344.026 - 1470 307.07703 102.7226 -3424.0867 -2967.3329 962.383 11344.159 - 1480 302.2323 102.62495 -3420.8317 -2971.284 1021.6605 11344.288 - 1490 295.91077 102.50883 -3416.961 -2976.8162 1096.9535 11344.414 - 1500 293.50425 102.48006 -3416.0019 -2979.4366 1125.5499 11344.538 - 1510 296.38451 102.5083 -3416.9434 -2976.0939 1111.4367 11344.662 - 1520 300.86865 102.56497 -3418.8323 -2971.313 1076.0177 11344.785 - 1530 302.55532 102.63423 -3421.141 -2971.1129 1041.297 11344.905 - 1540 300.12591 102.59715 -3419.9051 -2973.4905 1059.4423 11345.023 - 1550 295.72707 102.49851 -3416.6169 -2976.7453 1105.4246 11345.139 - 1560 293.2099 102.4286 -3414.2866 -2978.1591 1132.5026 11345.254 - 1570 294.28758 102.45689 -3415.2297 -2977.4993 1108.588 11345.368 - 1580 297.21835 102.52137 -3417.3791 -2975.2893 1066.1065 11345.481 - 1590 298.97978 102.51665 -3417.2215 -2972.5118 1057.3067 11345.592 - 1600 298.70817 102.49274 -3416.4247 -2972.1189 1067.1932 11345.702 - 1610 297.71642 102.50123 -3416.7078 -2973.8772 1071.2201 11345.809 - 1620 297.11447 102.49992 -3416.6639 -2974.7287 1079.3784 11345.914 - 1630 297.30695 102.47122 -3415.7074 -2973.4858 1095.5476 11346.018 - 1640 298.78349 102.50947 -3416.9822 -2972.5644 1081.0294 11346.12 - 1650 301.16284 102.54579 -3418.193 -2970.2361 1065.972 11346.22 - 1660 302.06844 102.57137 -3419.0456 -2969.7417 1062.449 11346.319 - 1670 299.50439 102.5007 -3416.69 -2971.1999 1108.5071 11346.415 - 1680 294.73969 102.42805 -3414.2685 -2975.8655 1159.4872 11346.51 - 1690 291.74851 102.38634 -3412.8781 -2978.9243 1185.5304 11346.605 - 1700 293.12426 102.45458 -3415.1528 -2979.1527 1144.8515 11346.701 - 1710 297.66889 102.50404 -3416.8012 -2974.0413 1091.0618 11346.796 - 1720 303.18954 102.62371 -3420.7905 -2969.819 1002.2542 11346.89 - 1730 307.99174 102.70484 -3423.4945 -2965.3802 933.23444 11346.98 - 1740 310.44287 102.74613 -3424.8708 -2963.1106 895.01931 11347.066 - 1750 309.0034 102.67277 -3422.4258 -2962.8067 924.757 11347.145 - 1760 303.32174 102.59781 -3419.9269 -2968.7588 978.15215 11347.219 - 1770 295.38441 102.44513 -3414.8376 -2975.4757 1074.8307 11347.289 - 1780 288.58524 102.35732 -3411.9108 -2982.6621 1141.1562 11347.357 - 1790 286.12 102.32368 -3410.7894 -2985.2076 1164.8827 11347.425 - 1800 289.23529 102.40263 -3413.4211 -2983.2055 1115.4059 11347.494 - 1810 297.14401 102.51126 -3417.0419 -2975.0627 1030.247 11347.563 - 1820 306.76876 102.69352 -3423.1173 -2966.822 906.95522 11347.628 - 1830 313.74855 102.79616 -3426.5388 -2959.8616 825.5825 11347.689 - 1840 315.46423 102.8539 -3428.4633 -2959.2341 784.44374 11347.741 - 1850 313.12768 102.7984 -3426.6133 -2960.8595 808.45697 11347.785 - 1860 309.05655 102.75586 -3425.1952 -2965.497 839.92277 11347.822 - 1870 304.34244 102.62867 -3420.9558 -2968.2695 910.92949 11347.851 - 1880 299.24405 102.55097 -3418.3655 -2973.2627 965.16547 11347.875 - 1890 294.61776 102.49233 -3416.411 -2978.1894 1009.9711 11347.894 - 1900 292.62679 102.46597 -3415.5324 -2980.2722 1032.6487 11347.911 - 1910 294.72445 102.45454 -3415.1512 -2976.7709 1037.087 11347.926 - 1920 298.52848 102.50865 -3416.955 -2972.9165 1011.6918 11347.938 - 1930 300.00062 102.53502 -3417.8341 -2971.6059 1006.5813 11347.948 - 1940 297.49521 102.47308 -3415.7692 -2973.2676 1049.0672 11347.954 - 1950 292.71263 102.40415 -3413.4715 -2978.0837 1099.8789 11347.958 - 1960 288.44322 102.3588 -3411.96 -2982.9226 1134.4986 11347.96 - 1970 287.06595 102.34563 -3411.5212 -2984.5323 1141.5143 11347.963 - 1980 289.12422 102.36896 -3412.2988 -2982.2484 1119.5319 11347.966 - 1990 292.66135 102.4424 -3414.7468 -2979.4352 1071.4827 11347.969 - 2000 295.3705 102.46378 -3415.4594 -2976.1182 1047.3484 11347.97 - 2010 296.19204 102.49592 -3416.5306 -2975.9674 1028.3957 11347.969 - 2020 294.90329 102.46027 -3415.3424 -2976.6961 1045.236 11347.965 - 2030 292.6706 102.42204 -3414.068 -2978.7427 1068.9957 11347.96 - 2040 291.1965 102.40326 -3413.4421 -2980.3094 1083.7063 11347.953 - 2050 291.49792 102.43522 -3414.5074 -2980.9263 1075.4702 11347.944 - 2060 292.19872 102.43772 -3414.5905 -2979.9671 1080.2955 11347.934 - 2070 291.30976 102.4396 -3414.6532 -2981.352 1091.4938 11347.923 - 2080 289.10508 102.4017 -3413.39 -2983.3681 1122.1212 11347.911 - 2090 287.50207 102.35715 -3411.9051 -2984.2676 1150.8891 11347.899 - 2100 288.3131 102.35721 -3411.9071 -2983.0632 1150.0265 11347.887 - 2110 292.7849 102.38929 -3412.9764 -2977.481 1121.1092 11347.876 - 2120 300.57092 102.54295 -3418.0984 -2971.022 1033.9994 11347.863 - 2130 308.35058 102.65721 -3421.907 -2963.2588 966.40117 11347.848 - 2140 311.5324 102.69737 -3423.2455 -2959.8647 949.12897 11347.828 - 2150 307.94447 102.66567 -3422.1891 -2964.145 986.38203 11347.803 - 2160 300.34725 102.54919 -3418.3064 -2971.5626 1069.5214 11347.774 - 2170 294.74346 102.42777 -3414.2591 -2975.8505 1140.4943 11347.743 - 2180 295.93182 102.43361 -3414.4537 -2974.2776 1127.7477 11347.712 - 2190 303.44883 102.53191 -3417.7303 -2966.3732 1047.3543 11347.679 - 2200 312.55009 102.67428 -3422.4761 -2957.5815 938.78956 11347.644 - 2210 318.70677 102.77575 -3425.8585 -2951.8063 856.33093 11347.603 - 2220 320.41031 102.81707 -3427.2357 -2950.6497 819.01136 11347.555 - 2230 317.89639 102.77822 -3425.9407 -2953.0939 835.63694 11347.499 - 2240 311.79167 102.70038 -3423.3458 -2959.5794 887.86784 11347.434 - 2250 302.71984 102.57339 -3419.1129 -2968.84 973.87303 11347.364 - 2260 292.68143 102.44369 -3414.7896 -2979.4482 1064.2335 11347.289 - 2270 285.16359 102.34464 -3411.4881 -2987.3289 1132.7861 11347.213 - 2280 282.20047 102.34256 -3411.4188 -2991.667 1145.1918 11347.137 - 2290 282.97286 102.37758 -3412.5859 -2991.6852 1125.7149 11347.061 - 2300 285.92437 102.43787 -3414.5956 -2989.3047 1085.0592 11346.986 - 2310 290.33396 102.48872 -3416.2907 -2984.441 1044.2455 11346.91 - 2320 295.06958 102.57618 -3419.206 -2980.3124 992.9189 11346.832 - 2330 298.20563 102.59982 -3419.9941 -2976.4358 979.60202 11346.751 - 2340 298.24805 102.60378 -3420.126 -2976.5046 991.86372 11346.666 - 2350 295.73298 102.56082 -3418.6941 -2978.8137 1035.1115 11346.578 - 2360 292.97371 102.49046 -3416.3488 -2980.5726 1089.4137 11346.487 - 2370 292.09981 102.44491 -3414.8303 -2980.3539 1122.1761 11346.395 - 2380 293.80369 102.47809 -3415.9363 -2978.9256 1107.9549 11346.303 - 2390 297.03927 102.55038 -3418.346 -2976.5226 1065.6008 11346.209 - 2400 300.19294 102.58986 -3419.6619 -2973.1476 1031.0553 11346.114 - 2410 302.52849 102.61685 -3420.5618 -2970.5736 1003.0387 11346.016 - 2420 304.2705 102.63871 -3421.2905 -2968.7112 981.82466 11345.914 - 2430 305.85619 102.66217 -3422.0724 -2967.1345 966.44913 11345.808 - 2440 307.32492 102.65625 -3421.8749 -2964.7524 970.55948 11345.698 - 2450 308.04007 102.65063 -3421.6876 -2963.5014 985.23456 11345.583 - 2460 307.04877 102.6426 -3421.4201 -2964.7084 1012.4693 11345.464 - 2470 304.24305 102.61084 -3420.3614 -2967.8229 1057.2075 11345.341 - 2480 300.73751 102.56457 -3418.8189 -2971.4947 1107.5706 11345.216 - 2490 297.83991 102.50388 -3416.796 -2973.7818 1155.2616 11345.089 - 2500 295.61459 102.45348 -3415.1159 -2975.4116 1186.5679 11344.962 - 2510 293.90955 102.42678 -3414.2261 -2977.0579 1197.1703 11344.835 - 2520 293.2758 102.40449 -3413.4831 -2977.2576 1196.1688 11344.709 - 2530 294.10044 102.42813 -3414.2709 -2976.8188 1169.4178 11344.583 - 2540 295.79126 102.46495 -3415.4982 -2975.5312 1135.0235 11344.458 - 2550 297.46851 102.46999 -3415.6663 -2973.2045 1115.954 11344.332 - 2560 299.11686 102.49825 -3416.6084 -2971.6947 1092.3675 11344.205 - 2570 301.18226 102.49734 -3416.5779 -2968.5922 1085.3737 11344.077 - 2580 302.63024 102.5265 -3417.5501 -2967.4106 1073.3317 11343.946 - 2590 301.58639 102.53737 -3417.9123 -2969.3254 1078.4669 11343.813 - 2600 297.71268 102.47348 -3415.7827 -2972.9577 1121.0548 11343.679 - 2610 293.37251 102.35913 -3411.9709 -2975.6016 1181.7818 11343.543 - 2620 291.57318 102.33871 -3411.2903 -2977.5973 1191.4821 11343.408 - 2630 293.60911 102.40434 -3413.4781 -2976.7568 1148.6165 11343.273 - 2640 298.03205 102.51421 -3417.1404 -2973.8403 1077.1217 11343.138 - 2650 301.82817 102.61056 -3420.3519 -2971.4054 1013.7248 11343.002 - 2660 303.05948 102.60469 -3420.1562 -2969.3782 1002.7085 11342.862 - 2670 302.00375 102.55206 -3418.4021 -2969.1944 1022.1044 11342.719 - 2680 300.12539 102.53028 -3417.6761 -2971.2624 1036.8591 11342.572 - 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11343.994 + 8240 289.08462 112.03649 -3401.2164 -2971.225 494.06168 11343.881 + 8250 291.38044 112.07723 -3402.5743 -2969.168 467.05559 11343.778 + 8260 294.68044 112.15441 -3405.147 -2966.8322 415.06511 11343.683 + 8270 296.69258 112.17858 -3405.9527 -2964.645 393.15632 11343.596 + 8280 296.62536 112.13628 -3404.5425 -2963.3348 414.74564 11343.516 + 8290 295.44616 112.17397 -3405.7989 -2966.3451 416.02766 11343.444 + 8300 294.27353 112.18403 -3406.1343 -2968.4247 428.02411 11343.38 + 8310 293.47291 112.17651 -3405.8838 -2969.3651 442.09035 11343.324 + 8320 293.20923 112.16604 -3405.5345 -2969.408 451.29146 11343.276 + 8330 293.37895 112.16265 -3405.4216 -2969.0426 453.54056 11343.237 + 8340 293.17434 112.17654 -3405.8848 -2969.8102 452.17679 11343.207 + 8350 291.35219 112.13175 -3404.3917 -2971.0274 486.27357 11343.185 + 8360 286.87666 112.08591 -3402.8637 -2976.1564 541.51548 11343.172 + 8370 279.90361 111.98636 -3399.5454 -2983.21 635.85067 11343.17 + 8380 273.13983 111.93354 -3397.7848 -2991.51 706.92172 11343.179 + 8390 270.55407 111.86327 -3395.4422 -2993.0136 748.69151 11343.202 + 8400 273.01304 111.88873 -3396.291 -2990.2048 712.6039 11343.239 + 8410 277.46032 111.95111 -3398.3703 -2985.6691 644.90535 11343.29 + 8420 280.98629 112.02173 -3400.7242 -2982.7784 578.18296 11343.353 + 8430 283.42861 112.07813 -3402.6045 -2981.0259 521.42184 11343.426 + 8440 286.72442 112.12112 -3404.0373 -2977.5564 459.53741 11343.51 + 8450 291.7267 112.2044 -3406.8132 -2972.8919 365.59913 11343.603 + 8460 296.5633 112.29276 -3409.7587 -2968.6432 269.22624 11343.702 + 8470 298.9194 112.3279 -3410.93 -2966.3101 213.58812 11343.807 + 8480 298.71888 112.31627 -3410.5424 -2966.2207 201.91582 11343.916 + 8490 297.17189 112.26233 -3408.7442 -2966.7235 226.26406 11344.03 + 8500 294.90301 112.22383 -3407.461 -2968.8151 259.18716 11344.147 + 8510 292.39286 112.18913 -3406.3042 -2971.392 296.96289 11344.27 + 8520 291.14853 112.17538 -3405.846 -2972.7846 317.20394 11344.398 + 8530 291.91158 112.22667 -3407.5555 -2973.3592 296.58708 11344.533 + 8540 292.91813 112.20303 -3406.7678 -2971.0743 300.20133 11344.673 + 8550 292.41103 112.21716 -3407.2388 -2972.2995 296.55479 11344.819 + 8560 290.68114 112.17923 -3405.9744 -2973.6082 315.31139 11344.971 + 8570 289.55071 112.13935 -3404.6451 -2973.9604 319.78648 11345.129 + 8580 290.6424 112.19571 -3406.5237 -2974.2152 262.81263 11345.294 + 8590 293.21275 112.22539 -3407.5131 -2971.3814 202.44971 11345.463 + 8600 295.43347 112.30834 -3410.2779 -2970.8431 127.32619 11345.636 + 8610 296.92031 112.35132 -3411.7105 -2970.0641 79.917896 11345.813 + 8620 298.80424 112.35356 -3411.7855 -2967.3368 55.019334 11345.991 + 8630 301.09269 112.47699 -3415.8997 -2968.0471 -8.9530463 11346.17 + 8640 302.0151 112.47499 -3415.8331 -2966.6086 -7.2783877 11346.349 + 8650 300.48551 112.47536 -3415.8453 -2968.8959 14.896825 11346.529 + 8660 297.18394 112.39077 -3413.0258 -2970.9872 83.855865 11346.709 + 8670 293.06895 112.33588 -3411.1961 -2975.2782 143.368 11346.891 + 8680 289.20075 112.28907 -3409.6357 -2979.4715 190.45842 11347.076 + 8690 286.48191 112.27321 -3409.107 -2982.9869 208.66022 11347.265 + 8700 285.2568 112.22303 -3407.4342 -2983.1364 223.78377 11347.458 + 8710 284.66091 112.21085 -3407.0284 -2983.6169 221.89784 11347.655 + 8720 282.71291 112.18784 -3406.2612 -2985.7472 244.16641 11347.857 + 8730 277.88776 112.09313 -3403.1044 -2989.7675 327.27761 11348.064 + 8740 271.06737 111.98882 -3399.6275 -2996.4353 437.0719 11348.277 + 8750 265.18763 111.90797 -3396.9322 -3002.4857 531.24712 11348.499 + 8760 263.21239 111.84863 -3394.9545 -3003.446 579.13885 11348.731 + 8770 266.98443 111.86908 -3395.6361 -2998.517 540.52799 11348.974 + 8780 276.00421 112.05186 -3401.7288 -2991.1934 388.42612 11349.227 + 8790 287.04901 112.2291 -3407.6367 -2980.6731 215.77508 11349.489 + 8800 296.45048 112.39481 -3413.1605 -2972.2128 61.542232 11349.754 + 8810 303.84332 102.5009 -3416.6966 -2964.7527 -102.60393 11350.021 + 8820 308.35593 102.54287 -3418.0955 -2959.4395 -156.26397 11350.286 + 8830 309.34553 102.56267 -3418.7555 -2958.6275 -169.44279 11350.548 + 8840 307.92936 102.57728 -3419.2427 -2961.2211 -159.36337 11350.808 + 8850 306.49168 102.51666 -3417.2219 -2961.3388 -120.8613 11351.065 + 8860 307.02003 102.50577 -3416.8591 -2960.19 -118.8501 11351.32 + 8870 308.78244 102.51765 -3417.255 -2957.9645 -139.87882 11351.573 + 8880 309.4166 102.52413 -3417.471 -2957.2372 -156.54316 11351.824 + 8890 308.17218 102.52172 -3417.3905 -2959.0077 -161.32511 11352.072 + 8900 306.82798 102.52569 -3417.5232 -2961.1398 -170.00394 11352.317 + 8910 306.92686 102.52414 -3417.4712 -2960.9407 -186.21426 11352.56 + 8920 308.0801 102.54255 -3418.0851 -2959.8393 -215.35285 11352.799 + 8930 309.07511 102.53491 -3417.8303 -2958.1045 -229.29742 11353.034 + 8940 308.83435 102.54793 -3418.2644 -2958.8967 -236.83009 11353.266 + 8950 306.20013 102.50473 -3416.8242 -2961.3747 -198.18845 11353.493 + 8960 299.78229 102.45513 -3415.1708 -2969.2674 -124.11711 11353.717 + 8970 290.40609 102.32891 -3410.9636 -2979.0066 1.3665885 11353.939 + 8980 282.5525 102.23389 -3407.7963 -2987.5209 99.179915 11354.161 + 8990 281.20504 102.18256 -3406.0854 -2987.8142 125.84255 11354.385 + 9000 287.0527 102.25645 -3408.5483 -2981.5791 46.683648 11354.612 + 9010 295.6651 102.36854 -3412.2846 -2972.5052 -70.693581 11354.84 + 9020 302.05074 102.44673 -3414.8911 -2965.6136 -159.48967 11355.067 + 9030 304.50107 102.50445 -3416.8148 -2963.8926 -211.01569 11355.291 + 9040 304.28774 102.51765 -3417.255 -2964.6501 -223.85983 11355.511 + 9050 302.28659 102.46413 -3415.471 -2965.8426 -196.35161 11355.728 + 9060 298.64342 102.41317 -3413.7725 -2969.563 -159.56094 11355.942 + 9070 294.89692 102.3567 -3411.8898 -2973.253 -123.95652 11356.152 + 9080 292.89751 102.31892 -3410.6307 -2974.9679 -113.05552 11356.36 + 9090 293.44894 102.39098 -3413.0327 -2976.5497 -164.79219 11356.567 + 9100 296.30539 102.43897 -3414.6325 -2973.9007 -222.07876 11356.77 + 9110 300.45266 102.4672 -3415.5735 -2968.6729 -273.82557 11356.97 + 9120 303.24645 102.47481 -3415.8271 -2964.771 -295.97287 11357.165 + 9130 302.0034 102.50375 -3416.7918 -2967.5846 -285.82159 11357.354 + 9140 297.22892 102.43941 -3414.6469 -2972.5414 -207.07355 11357.538 + 9150 291.80756 102.39282 -3413.0939 -2979.0523 -128.58195 11357.719 + 9160 288.25245 102.34705 -3411.5685 -2982.8148 -67.13035 11357.898 + 9170 287.47436 102.34359 -3411.4531 -2983.8568 -50.741803 11358.076 + 9180 289.65745 102.36539 -3412.1798 -2981.3363 -76.008823 11358.253 + 9190 294.40993 102.43028 -3414.3425 -2976.4301 -145.63657 11358.428 + 9200 300.16761 102.47892 -3415.9641 -2969.4875 -218.94764 11358.601 + 9210 304.03105 102.53822 -3417.9405 -2965.7174 -279.64516 11358.771 + 9220 304.45288 102.53714 -3417.9046 -2965.054 -285.20667 11358.935 + 9230 302.34912 102.45421 -3415.1404 -2965.419 -234.46962 11359.094 + 9240 299.9859 102.40287 -3413.429 -2967.2227 -191.14447 11359.249 + 9250 299.26036 102.40403 -3413.4677 -2968.3406 -182.52388 11359.401 + 9260 300.61341 102.41715 -3413.905 -2966.7654 -201.16731 11359.549 + 9270 303.15524 102.4879 -3416.2632 -2965.3428 -259.88954 11359.693 + 9280 305.7968 102.55222 -3418.4075 -2963.5579 -324.73273 11359.833 + 9290 308.13692 102.54889 -3418.2962 -2959.9659 -365.60648 11359.967 + 9300 310.01596 102.56219 -3418.7396 -2957.6143 -409.04518 11360.094 + 9310 310.51245 102.5781 -3419.27 -2957.4063 -438.84588 11360.214 + 9320 308.74264 102.52394 -3417.4648 -2958.2335 -415.60354 11360.325 + 9330 304.79422 102.4761 -3415.8701 -2962.5118 -367.20347 11360.429 + 9340 299.98192 102.39538 -3413.1793 -2966.9789 -290.51501 11360.526 + 9350 296.40204 102.34525 -3411.5082 -2970.6326 -230.13543 11360.618 + 9360 295.69416 102.34673 -3411.5575 -2971.7349 -209.91046 11360.705 + 9370 297.70643 102.38972 -3412.9908 -2970.1751 -224.99069 11360.789 + 9380 299.82096 102.43428 -3414.4761 -2968.5151 -239.37907 11360.868 + 9390 298.72337 102.42593 -3414.1978 -2969.8694 -206.21757 11360.943 + 9400 293.6059 102.34454 -3411.4846 -2974.768 -112.34303 11361.015 + 9410 287.13801 102.25842 -3408.614 -2981.5179 -5.7729342 11361.084 + 9420 282.8911 102.1548 -3405.1599 -2984.3808 87.012111 11361.153 + 9430 283.42692 102.17512 -3405.8373 -2984.2613 87.107479 11361.224 + 9440 289.72806 102.25543 -3408.5142 -2977.5657 10.6752 11361.297 + 9450 299.9244 102.41878 -3413.9592 -2967.8444 -133.86835 11361.37 + 9460 309.66009 102.532 -3417.7333 -2957.1374 -259.63954 11361.441 + 9470 315.28802 102.61817 -3420.6055 -2951.6385 -343.43136 11361.507 + 9480 315.52197 102.64969 -3421.6563 -2952.3412 -362.61942 11361.567 + 9490 311.57319 102.59769 -3419.923 -2956.4815 -315.2172 11361.62 + 9500 306.2565 102.4815 -3416.0499 -2960.5165 -230.75414 11361.667 + 9510 301.77507 102.40965 -3413.655 -2964.7874 -168.80118 11361.711 + 9520 298.06371 102.36942 -3412.3141 -2968.9669 -127.60351 11361.75 + 9530 294.76822 102.34731 -3411.5771 -2973.1317 -102.52302 11361.788 + 9540 292.90584 102.28385 -3409.4618 -2973.7865 -77.156962 11361.824 + 9550 293.16449 102.2921 -3409.7367 -2973.6767 -95.839672 11361.858 + 9560 294.55295 102.32549 -3410.8498 -2972.7246 -130.00817 11361.89 + 9570 295.8006 102.34483 -3411.4945 -2971.5135 -152.72227 11361.921 + 9580 296.56754 102.34105 -3411.3684 -2970.2466 -158.45379 11361.948 + 9590 297.31038 102.32507 -3410.8355 -2968.6089 -157.7167 11361.972 + 9600 298.77172 102.30026 -3410.0086 -2965.6083 -160.9185 11361.994 + 9610 301.97013 102.34529 -3411.5097 -2962.352 -206.50568 11362.013 + 9620 306.75609 102.42638 -3414.2128 -2957.9364 -278.49373 11362.027 + 9630 310.90991 102.52954 -3417.6512 -2955.1963 -353.7554 11362.037 + 9640 312.31799 102.61062 -3420.354 -2955.8047 -397.46392 11362.04 + 9650 310.56146 102.5724 -3419.0801 -2957.1435 -366.33137 11362.036 + 9660 306.52496 102.52312 -3417.4373 -2961.5047 -309.52269 11362.025 + 9670 301.5321 102.45538 -3415.1793 -2966.6732 -237.6061 11362.008 + 9680 296.45601 102.39829 -3413.2764 -2972.3206 -171.66047 11361.986 + 9690 291.72252 102.30306 -3410.1021 -2976.187 -97.600507 11361.962 + 9700 287.60936 102.25271 -3408.4236 -2980.6264 -50.45167 11361.936 + 9710 284.48914 102.20566 -3406.8552 -2983.6992 -17.860652 11361.908 + 9720 283.50169 102.17913 -3405.971 -2984.2837 -14.443294 11361.881 + 9730 286.7196 102.21649 -3407.2163 -2980.7426 -68.48769 11361.852 + 9740 294.47386 102.35054 -3411.6845 -2973.677 -189.93928 11361.823 + 9750 303.04659 102.46162 -3415.3875 -2964.6286 -302.19943 11361.79 + 9760 307.57479 102.51124 -3417.0413 -2959.5471 -355.30344 11361.752 + 9770 306.33697 102.48869 -3416.2898 -2960.6367 -335.18312 11361.707 + 9780 301.59673 102.4207 -3414.0233 -2965.421 -271.49738 11361.655 + 9790 297.79054 102.41425 -3413.8083 -2970.8674 -241.91326 11361.599 + 9800 298.13818 102.4199 -3413.9967 -2970.5387 -252.57086 11361.537 + 9810 302.00013 102.47911 -3415.9702 -2966.7679 -313.68954 11361.471 + 9820 306.02146 102.5605 -3418.6833 -2963.4996 -383.20843 11361.399 + 9830 306.37399 102.56224 -3418.7413 -2963.0332 -388.56733 11361.32 + 9840 301.99104 102.49174 -3416.3914 -2967.2027 -323.29197 11361.234 + 9850 296.02715 102.3854 -3412.8467 -2972.5287 -226.75584 11361.141 + 9860 292.42188 102.30722 -3410.2407 -2975.2854 -155.99935 11361.044 + 9870 291.8673 102.30306 -3410.1021 -2975.9716 -137.71183 11360.944 + 9880 292.47183 102.29279 -3409.7597 -2974.73 -129.16333 11360.842 + 9890 292.67046 102.31184 -3410.3947 -2975.0696 -133.25336 11360.737 + 9900 292.93826 102.35955 -3411.9851 -2976.2616 -152.45548 11360.629 + 9910 292.98738 112.38031 -3412.677 -2976.8805 -98.388723 11360.519 + 9920 291.50325 112.33603 -3411.2009 -2977.612 -60.193026 11360.407 + 9930 289.16 112.27732 -3409.2439 -2979.1403 -8.3725785 11360.294 + 9940 287.58579 112.26303 -3408.7678 -2981.0057 18.664629 11360.18 + 9950 287.74855 112.25799 -3408.5998 -2980.5956 25.021437 11360.067 + 9960 289.38626 112.25385 -3408.4617 -2978.0215 15.413572 11359.954 + 9970 291.31111 112.27816 -3409.2721 -2975.9689 -9.6707803 11359.842 + 9980 291.60283 112.29087 -3409.6956 -2975.9585 -17.695205 11359.729 + 9990 289.34786 112.2374 -3407.9134 -2977.5304 19.599433 11359.616 + 10000 286.02579 112.17791 -3405.9303 -2980.4887 67.188883 11359.503 +Loop time of 2.50279 on 1 procs for 10000 steps with 500 atoms -Performance: 318.434 ns/day, 0.075 hours/ns, 3685.573 timesteps/s -99.8% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 345.215 ns/day, 0.070 hours/ns, 3995.539 timesteps/s +100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.2014 | 2.2014 | 2.2014 | 0.0 | 81.13 -Bond | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.02 -Neigh | 0.01562 | 0.01562 | 0.01562 | 0.0 | 0.58 -Comm | 0.077918 | 0.077918 | 0.077918 | 0.0 | 2.87 -Output | 0.0083115 | 0.0083115 | 0.0083115 | 0.0 | 0.31 -Modify | 0.29361 | 0.29361 | 0.29361 | 0.0 | 10.82 -Other | | 0.1158 | | | 4.27 +Pair | 2.0544 | 2.0544 | 2.0544 | 0.0 | 82.08 +Bond | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.03 +Neigh | 0.015478 | 0.015478 | 0.015478 | 0.0 | 0.62 +Comm | 0.07215 | 0.07215 | 0.07215 | 0.0 | 2.88 +Output | 0.0074148 | 0.0074148 | 0.0074148 | 0.0 | 0.30 +Modify | 0.23494 | 0.23494 | 0.23494 | 0.0 | 9.39 +Other | | 0.1177 | | | 4.70 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/misc/grem/lj-temper/1/log.lammps.1 b/examples/USER/misc/grem/lj-temper/1/log.lammps.1 index 8bbccef780..3241f17a5c 100644 --- a/examples/USER/misc/grem/lj-temper/1/log.lammps.1 +++ b/examples/USER/misc/grem/lj-temper/1/log.lammps.1 @@ -23,16 +23,14 @@ fix fxnpt all npt temp 300 300 1000.0 iso 0 ${press} 10000.0 fix fxnpt all npt temp 300 300 1000.0 iso 0 0 10000.0 fix fxgREM all grem ${lambda} -.03 -30000 fxnpt fix fxgREM all grem 910 -.03 -30000 fxnpt -thermo_modify press fxgREM_press thermo 10 thermo_style custom step temp f_fxgREM pe etotal press vol -WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:705) +thermo_modify press fxgREM_press timestep 1.0 - -temper/grem 10000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker} -temper/grem 10000 100 910 fxgREM fxnpt 10294 98392 +temper/grem 10000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker} +temper/grem 10000 100 910 fxgREM fxnpt 10294 98392 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -47,1022 +45,1022 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 5.729 | 5.729 | 5.729 Mbytes Step Temp f_fxgREM PotEng TotEng Press Volume - 0 288.55656 112.20301 -3406.7669 -2977.5609 1259.7735 11354.789 - 10 288.31142 112.19886 -3406.6287 -2977.7873 1250.3703 11354.791 - 20 289.8223 112.2004 -3406.6801 -2975.5914 1229.8751 11354.796 - 30 291.70551 112.20808 -3406.9361 -2973.0463 1204.5688 11354.804 - 40 292.3991 112.19188 -3406.3961 -2971.4746 1193.7452 11354.814 - 50 292.5823 112.21058 -3407.0192 -2971.8253 1174.2455 11354.825 - 60 293.9295 112.21708 -3407.2359 -2970.038 1159.9424 11354.839 - 70 296.04201 112.2877 -3409.5899 -2969.2498 1123.4394 11354.853 - 80 296.75736 112.29156 -3409.7185 -2968.3144 1123.5293 11354.868 - 90 295.13392 112.24842 -3408.2806 -2969.2912 1154.3697 11354.884 - 100 292.15244 112.19841 -3406.6138 -2972.0592 1195.5371 11354.9 - 110 289.12916 112.15164 -3405.0545 -2974.9968 1235.805 11354.918 - 120 287.27612 112.08096 -3402.6986 -2975.3971 1279.6454 11354.94 - 130 287.42354 112.0831 -3402.7701 -2975.2494 1285.9692 11354.965 - 140 289.21301 112.14415 -3404.805 -2974.6226 1261.6425 11354.993 - 150 291.22691 112.22079 -3407.3598 -2974.1819 1230.0899 11355.026 - 160 291.8086 112.23001 -3407.667 -2973.6239 1229.9827 11355.061 - 170 290.14945 112.24531 -3408.1771 -2976.6018 1234.0531 11355.098 - 180 287.06496 112.19729 -3406.5762 -2979.5889 1264.4936 11355.139 - 190 284.67717 112.11349 -3403.7829 -2980.3472 1303.2145 11355.183 - 200 284.76856 112.11444 -3403.8146 -2980.243 1298.0065 11355.232 - 210 287.30412 112.19165 -3406.3882 -2979.0451 1255.8694 11355.285 - 220 290.24387 112.2716 -3409.0532 -2977.3375 1216.3167 11355.341 - 230 291.75312 112.26846 -3408.9488 -2974.9881 1220.8769 11355.4 - 240 291.56602 112.24089 -3408.0298 -2974.3475 1248.9493 11355.461 - 250 289.54014 112.18263 -3406.0876 -2975.4186 1297.7135 11355.526 - 260 286.70194 112.15809 -3405.2696 -2978.8222 1332.0986 11355.594 - 270 285.294 112.15348 -3405.1159 -2980.7627 1345.3735 11355.668 - 280 286.55908 112.15001 -3405.0003 -2978.7654 1338.4117 11355.747 - 290 289.68555 112.21705 -3407.235 -2976.3497 1289.5398 11355.83 - 300 292.70849 112.2666 -3408.8867 -2973.505 1245.6249 11355.918 - 310 294.49815 112.29546 -3409.8488 -2971.8051 1219.7824 11356.008 - 320 295.01917 112.26366 -3408.7887 -2969.97 1234.3243 11356.101 - 330 293.62796 112.22757 -3407.5857 -2970.8364 1271.8324 11356.196 - 340 289.75335 112.17364 -3405.7881 -2974.802 1336.2207 11356.295 - 350 284.97643 112.09285 -3403.0949 -2979.214 1416.9064 11356.399 - 360 281.8078 112.02317 -3400.7724 -2981.6047 1481.0738 11356.509 - 370 281.86417 111.99526 -3399.842 -2980.5904 1504.2611 11356.627 - 380 285.76759 112.05907 -3401.969 -2976.9114 1461.9909 11356.754 - 390 292.89931 112.11358 -3403.7861 -2968.1206 1399.9084 11356.888 - 400 300.34739 112.22464 -3407.488 -2960.744 1309.5697 11357.028 - 410 304.41494 112.31486 -3410.4953 -2957.7011 1240.986 11357.171 - 420 303.85492 112.30406 -3410.1355 -2958.1743 1233.254 11357.317 - 430 300.81739 112.25584 -3408.528 -2961.0849 1252.9405 11357.464 - 440 298.33667 112.26429 -3408.8098 -2965.0566 1249.1962 11357.614 - 450 297.59531 112.2703 -3409.0098 -2966.3594 1238.5663 11357.766 - 460 297.63297 112.29317 -3409.7725 -2967.066 1217.1257 11357.921 - 470 297.08461 112.30627 -3410.2092 -2968.3183 1204.3121 11358.078 - 480 294.93467 112.27288 -3409.096 -2970.403 1221.3812 11358.237 - 490 290.85555 112.17178 -3405.726 -2973.1004 1278.7428 11358.398 - 500 285.96923 112.05724 -3401.9081 -2976.5506 1347.812 11358.563 - 510 282.89047 111.98875 -3399.6252 -2978.847 1392.8587 11358.733 - 520 282.00698 111.95278 -3398.4259 -2978.9619 1414.6242 11358.909 - 530 281.59566 111.97984 -3399.3281 -2980.4759 1404.3135 11359.092 - 540 282.13143 112.00287 -3400.0957 -2980.4466 1385.7946 11359.282 - 550 285.29816 112.05396 -3401.7988 -2977.4394 1340.9445 11359.477 - 560 290.61836 112.13691 -3404.5637 -2972.2909 1271.3467 11359.678 - 570 296.03555 112.19783 -3406.5945 -2966.264 1208.5784 11359.883 - 580 300.53871 112.26318 -3408.7725 -2961.744 1149.9414 11360.089 - 590 304.57492 112.35224 -3411.7414 -2958.7093 1089.9671 11360.296 - 600 307.70286 112.41436 -3413.8121 -2956.1274 1052.2451 11360.502 - 610 307.4453 112.41196 -3413.7319 -2956.4303 1060.4816 11360.707 - 620 302.60338 112.36055 -3412.0183 -2961.9187 1110.3255 11360.909 - 630 295.45279 112.24699 -3408.2329 -2968.7692 1193.9179 11361.112 - 640 288.99864 112.14528 -3404.8425 -2974.9789 1266.2446 11361.316 - 650 284.34769 112.06977 -3402.3256 -2979.3799 1313.4395 11361.524 - 660 281.61709 111.99077 -3399.6924 -2980.8083 1346.877 11361.737 - 670 280.81464 112.02279 -3400.7596 -2983.0691 1325.7222 11361.955 - 680 281.12808 112.05752 -3401.9172 -2983.7605 1299.6063 11362.178 - 690 281.62922 112.06372 -3402.1239 -2983.2218 1286.8417 11362.406 - 700 282.68114 112.07109 -3402.3696 -2981.9028 1275.3755 11362.639 - 710 285.68075 112.10301 -3403.4336 -2978.5051 1250.8633 11362.875 - 720 291.09563 112.17909 -3405.9695 -2972.9868 1202.7355 11363.115 - 730 296.71165 112.25454 -3408.4848 -2967.1487 1155.5488 11363.358 - 740 298.95953 112.34075 -3411.3584 -2966.6788 1118.7602 11363.601 - 750 296.12026 112.26709 -3408.903 -2968.4466 1163.0249 11363.845 - 760 290.41552 112.14957 -3404.9858 -2973.0147 1230.2492 11364.089 - 770 286.15427 112.06806 -3402.2686 -2976.6358 1269.2498 11364.337 - 780 286.44173 112.09388 -3403.1293 -2977.0689 1240.7851 11364.588 - 790 291.05969 112.11693 -3403.8977 -2970.9685 1192.9374 11364.842 - 800 296.16373 112.19144 -3406.3812 -2965.8601 1127.561 11365.099 - 810 297.57076 112.16867 -3405.6224 -2963.0084 1125.327 11365.356 - 820 295.03676 112.10776 -3403.5921 -2964.7473 1166.8345 11365.613 - 830 291.33925 112.06297 -3402.0989 -2968.7538 1217.1976 11365.871 - 840 288.62338 112.02665 -3400.8882 -2971.5828 1263.0346 11366.132 - 850 287.67016 111.98421 -3399.4736 -2971.5861 1298.6196 11366.397 - 860 288.98767 112.00317 -3400.1058 -2970.2585 1293.0534 11366.666 - 870 292.17389 112.03349 -3401.1163 -2966.5298 1270.2339 11366.939 - 880 295.40208 112.08024 -3402.6746 -2963.2864 1240.8017 11367.215 - 890 296.65783 112.12162 -3404.0539 -2962.7979 1224.8276 11367.494 - 900 295.1242 112.10467 -3403.489 -2964.5141 1244.9248 11367.775 - 910 291.92281 112.00467 -3400.1557 -2965.9426 1302.4342 11368.059 - 920 289.32856 111.97002 -3399.0008 -2968.6465 1324.8997 11368.347 - 930 289.67692 111.96061 -3398.6872 -2967.8147 1315.0261 11368.639 - 940 294.3022 112.0659 -3402.1968 -2964.4446 1234.4183 11368.936 - 950 301.51105 112.13134 -3404.378 -2955.9032 1156.3873 11369.235 - 960 306.83743 112.27981 -3409.327 -2952.9296 1057.8852 11369.535 - 970 307.4444 112.29416 -3409.8054 -2952.5051 1040.1725 11369.833 - 980 304.50616 112.27686 -3409.2287 -2956.2989 1060.2199 11370.13 - 990 301.06082 112.21176 -3407.0587 -2959.2536 1110.9162 11370.425 - 1000 298.65751 112.14831 -3404.9437 -2960.7133 1161.3816 11370.721 - 1010 297.03945 112.14146 -3404.7155 -2962.8918 1185.1624 11371.017 - 1020 295.59833 112.09804 -3403.268 -2963.5879 1217.3184 11371.314 - 1030 293.93194 112.05872 -3401.9573 -2964.7558 1240.41 11371.614 - 1040 292.24705 112.00732 -3400.2439 -2965.5486 1258.6371 11371.917 - 1050 291.34252 111.98463 -3399.4876 -2966.1376 1255.1616 11372.222 - 1060 291.75453 112.00753 -3400.2511 -2966.2883 1225.5267 11372.531 - 1070 293.50063 112.03285 -3401.0949 -2964.535 1190.4357 11372.842 - 1080 296.32578 112.0879 -3402.93 -2962.1679 1144.7289 11373.156 - 1090 298.98455 112.08885 -3402.9618 -2958.2449 1128.6009 11373.47 - 1100 299.9828 112.09758 -3403.2527 -2957.051 1124.7651 11373.784 - 1110 298.93539 112.0604 -3402.0133 -2957.3696 1154.0396 11374.099 - 1120 296.7305 112.04723 -3401.5744 -2960.2103 1180.7518 11374.414 - 1130 295.27674 112.02291 -3400.7635 -2961.5617 1205.8691 11374.731 - 1140 296.45601 112.02269 -3400.7563 -2959.8005 1206.1138 11375.05 - 1150 299.73047 112.0732 -3402.44 -2956.6136 1173.3308 11375.37 - 1160 302.03965 112.15096 -3405.0321 -2955.771 1131.0752 11375.692 - 1170 300.54713 112.07455 -3402.485 -2955.4439 1164.942 11376.014 - 1180 294.8817 111.98784 -3399.5948 -2960.9806 1221.5653 11376.337 - 1190 287.72897 111.90408 -3396.8027 -2968.8277 1283.0785 11376.662 - 1200 283.05677 111.79866 -3393.2885 -2972.263 1339.6471 11376.992 - 1210 282.91094 111.79618 -3393.206 -2972.3975 1333.1362 11377.326 - 1220 285.66291 111.85359 -3395.1197 -2970.2178 1286.8044 11377.666 - 1230 288.36949 111.92597 -3397.5325 -2968.6047 1233.1715 11378.01 - 1240 289.67758 111.95124 -3398.3748 -2967.5013 1203.3774 11378.357 - 1250 291.00888 111.94924 -3398.308 -2965.4544 1186.9405 11378.707 - 1260 293.84005 111.99979 -3399.9931 -2962.9283 1147.2714 11379.058 - 1270 297.63013 112.03864 -3401.288 -2958.5858 1110.9937 11379.41 - 1280 300.44491 112.06113 -3402.0378 -2955.1488 1086.5826 11379.762 - 1290 300.95481 112.06094 -3402.0312 -2954.3838 1077.7404 11380.114 - 1300 301.24616 112.05705 -3401.9018 -2953.821 1066.8345 11380.464 - 1310 305.01154 112.12689 -3404.2298 -2950.5482 1011.0361 11380.814 - 1320 311.60599 112.19261 -3406.4203 -2942.93 946.23713 11381.161 - 1330 316.32472 112.31781 -3410.5936 -2940.0846 872.16429 11381.504 - 1340 315.12652 112.28889 -3409.6296 -2940.9028 891.25733 11381.842 - 1350 308.72437 112.185 -3406.1667 -2946.9626 970.05504 11382.174 - 1360 300.42386 112.07734 -3402.5779 -2955.7202 1064.9218 11382.503 - 1370 291.86699 111.91447 -3397.149 -2963.019 1179.5017 11382.831 - 1380 285.09338 111.81702 -3393.9007 -2969.8459 1250.4698 11383.161 - 1390 283.26305 111.79401 -3393.1335 -2971.8012 1256.6343 11383.494 - 1400 289.04947 111.87392 -3395.7975 -2965.8583 1177.6689 11383.831 - 1410 298.69036 122.03915 -3401.305 -2957.0257 1038.5767 11384.17 - 1420 305.72142 122.18925 -3406.3083 -2951.5709 924.66101 11384.508 - 1430 306.18416 122.18438 -3406.1461 -2950.7203 914.5988 11384.845 - 1440 300.22148 122.07081 -3402.3602 -2955.8035 989.9585 11385.178 - 1450 291.42314 121.93755 -3397.9182 -2964.4484 1097.5326 11385.51 - 1460 283.4744 121.77675 -3392.5582 -2970.9115 1218.1502 11385.843 - 1470 277.92785 121.69509 -3389.8362 -2976.4396 1298.0103 11386.181 - 1480 274.55484 121.59371 -3386.457 -2978.0775 1373.4489 11386.525 - 1490 273.23059 121.55309 -3385.103 -2978.6932 1411.6725 11386.876 - 1500 274.01283 121.53082 -3384.3607 -2976.7874 1428.9907 11387.235 - 1510 275.76419 121.54172 -3384.7239 -2974.5456 1425.1568 11387.604 - 1520 277.35277 121.55749 -3385.2497 -2972.7084 1415.9711 11387.981 - 1530 279.24904 121.57869 -3385.9563 -2970.5945 1399.8762 11388.366 - 1540 282.0952 121.64066 -3388.022 -2968.4268 1359.1967 11388.759 - 1550 285.68636 121.69629 -3389.8764 -2964.9396 1312.1032 11389.159 - 1560 289.73011 121.77973 -3392.6576 -2961.706 1246.3747 11389.565 - 1570 294.53429 121.84139 -3394.7129 -2956.6154 1183.3595 11389.976 - 1580 299.54983 121.91472 -3397.1573 -2951.5997 1116.9034 11390.389 - 1590 302.73665 121.94695 -3398.2315 -2947.9337 1079.6699 11390.803 - 1600 302.26525 121.93259 -3397.7531 -2948.1564 1082.4606 11391.218 - 1610 299.58012 111.87448 -3395.8158 -2950.2131 1111.9095 11391.632 - 1620 298.30785 111.86386 -3395.462 -2951.7517 1112.3185 11392.047 - 1630 299.96638 111.89816 -3396.6052 -2950.4279 1078.5442 11392.461 - 1640 304.39437 111.97855 -3399.285 -2946.5214 1013.6588 11392.875 - 1650 309.41084 112.08456 -3402.8186 -2942.5934 939.35119 11393.287 - 1660 311.88453 112.09696 -3403.2319 -2939.3273 920.97743 11393.695 - 1670 309.3293 112.06489 -3402.1629 -2942.059 950.03746 11394.098 - 1680 302.67297 111.94894 -3398.2981 -2948.095 1035.3983 11394.497 - 1690 296.14217 111.83547 -3394.5157 -2954.0266 1120.729 11394.896 - 1700 293.79228 111.79567 -3393.1889 -2956.1952 1157.0592 11395.294 - 1710 295.7862 111.80846 -3393.6152 -2953.6556 1149.2282 11395.694 - 1720 298.77061 111.83771 -3394.5904 -2950.1918 1125.7536 11396.094 - 1730 299.47475 111.8605 -3395.35 -2949.904 1112.6206 11396.495 - 1740 297.37447 111.82886 -3394.2953 -2951.9733 1133.0737 11396.896 - 1750 294.56326 111.74995 -3391.6648 -2953.5243 1177.0635 11397.297 - 1760 293.2422 111.71562 -3390.5206 -2954.345 1196.6352 11397.7 - 1770 294.28814 111.697 -3389.9001 -2952.1688 1194.095 11398.105 - 1780 297.53099 111.75044 -3391.6812 -2949.1264 1147.2078 11398.512 - 1790 301.97003 111.8238 -3394.1267 -2944.9692 1080.341 11398.919 - 1800 306.98845 111.88312 -3396.1039 -2939.4818 1013.3969 11399.326 - 1810 311.96833 111.99708 -3399.9027 -2935.8735 928.03199 11399.73 - 1820 315.20101 112.03074 -3401.0247 -2932.1871 886.82385 11400.129 - 1830 315.71772 112.04293 -3401.431 -2931.8248 875.05268 11400.524 - 1840 314.4024 112.00492 -3400.1641 -2932.5143 902.39373 11400.913 - 1850 312.76857 111.95783 -3398.5945 -2933.3749 946.78256 11401.296 - 1860 310.42516 111.93857 -3397.9522 -2936.2183 988.32695 11401.676 - 1870 306.27985 111.86967 -3395.6558 -2940.0877 1054.5361 11402.052 - 1880 300.77741 111.79815 -3393.2717 -2945.8881 1120.7732 11402.427 - 1890 295.78471 111.6485 -3388.2835 -2948.3262 1204.902 11402.802 - 1900 293.15719 111.59748 -3386.5828 -2950.5337 1229.8687 11403.179 - 1910 293.23718 111.56387 -3385.4623 -2949.2942 1227.0734 11403.558 - 1920 295.7208 111.6254 -3387.5134 -2947.6511 1171.6738 11403.94 - 1930 300.35286 111.72266 -3390.7552 -2944.0031 1093.5977 11404.323 - 1940 305.69582 111.8239 -3394.1299 -2939.4306 1014.5432 11404.706 - 1950 309.6976 111.91076 -3397.0253 -2936.3736 951.97831 11405.087 - 1960 311.1315 111.93134 -3397.7114 -2934.9268 933.70489 11405.463 - 1970 309.68047 111.86844 -3395.6148 -2934.9886 965.86758 11405.836 - 1980 306.80624 111.84112 -3394.7041 -2938.3531 992.59975 11406.205 - 1990 305.41903 111.81899 -3393.9663 -2939.6786 1010.6395 11406.572 - 2000 307.19197 111.86529 -3395.5097 -2938.585 987.6873 11406.936 - 2010 310.43882 111.94413 -3398.1378 -2936.3836 944.73831 11407.296 - 2020 312.07892 111.94103 -3398.0344 -2933.8407 940.23269 11407.654 - 2030 310.71069 111.91952 -3397.3173 -2935.1587 954.87976 11408.007 - 2040 307.40377 111.87766 -3395.922 -2938.6822 983.93742 11408.356 - 2050 304.30365 111.78807 -3392.9356 -2940.307 1027.6549 11408.702 - 2060 303.15019 111.75068 -3391.6895 -2940.7765 1039.3107 11409.047 - 2070 304.14735 111.76888 -3392.2961 -2939.8999 1018.6931 11409.389 - 2080 305.81644 111.77067 -3392.3558 -2937.477 1002.9419 11409.73 - 2090 306.81107 111.74544 -3391.5147 -2935.1565 1005.0949 11410.068 - 2100 307.45189 111.77758 -3392.5861 -2935.2747 992.15962 11410.403 - 2110 308.74871 111.79708 -3393.2359 -2933.9956 985.30353 11410.736 - 2120 310.79003 111.79358 -3393.1193 -2930.8427 984.94132 11411.065 - 2130 312.5027 111.80031 -3393.3438 -2928.5197 979.61781 11411.392 - 2140 312.85497 111.81614 -3393.8713 -2928.5233 974.83134 11411.715 - 2150 311.65069 111.83764 -3394.5881 -2931.0313 974.79717 11412.034 - 2160 309.04678 111.79649 -3393.2164 -2933.5327 1006.1968 11412.35 - 2170 305.18266 111.71088 -3390.3628 -2936.4267 1060.4857 11412.663 - 2180 301.21656 111.63946 -3387.9822 -2939.9454 1108.1086 11412.975 - 2190 299.32602 111.61843 -3387.281 -2942.0563 1124.0101 11413.286 - 2200 300.88603 111.65474 -3388.4914 -2940.9462 1097.5105 11413.598 - 2210 303.76461 121.7445 -3391.4833 -2939.6564 1038.165 11413.91 - 2220 305.30342 121.78666 -3392.8885 -2938.7728 1004.266 11414.221 - 2230 304.88731 121.77372 -3392.4575 -2938.9607 1004.2433 11414.531 - 2240 302.34675 121.71839 -3390.6132 -2940.8953 1034.4165 11414.84 - 2250 297.88305 121.62829 -3387.6096 -2944.5311 1089.3926 11415.149 - 2260 292.66199 121.54826 -3384.942 -2949.6294 1144.1399 11415.458 - 2270 288.78505 121.4887 -3382.9567 -2953.4108 1183.1251 11415.77 - 2280 287.75561 121.48855 -3382.9518 -2954.9371 1184.0106 11416.084 - 2290 288.94866 121.5206 -3384.02 -2954.2308 1162.3281 11416.402 - 2300 289.88236 121.54009 -3384.6698 -2953.4918 1149.596 11416.723 - 2310 288.68545 121.52101 -3384.0336 -2954.6358 1165.6894 11417.046 - 2320 286.25612 121.45596 -3381.8654 -2956.0811 1208.2727 11417.373 - 2330 285.14493 121.41872 -3380.624 -2956.4925 1234.1516 11417.703 - 2340 286.87399 121.45251 -3381.7504 -2955.0471 1214.8474 11418.037 - 2350 291.06298 121.53866 -3384.6219 -2951.6877 1156.2397 11418.375 - 2360 295.86539 121.62405 -3387.4682 -2947.3909 1086.7845 11418.716 - 2370 299.44663 121.70312 -3390.1039 -2944.6997 1020.1626 11419.057 - 2380 300.98476 121.73741 -3391.2471 -2943.5551 980.36897 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309.20478 130.94735 -3364.9117 -2904.993 650.04196 11435.144 + 9830 311.58621 130.9963 -3366.5432 -2903.0824 597.89887 11434.74 + 9840 316.80613 131.07312 -3369.104 -2897.8789 507.30369 11434.347 + 9850 320.92896 131.18393 -3372.7976 -2895.4401 414.42821 11433.963 + 9860 320.01362 131.12947 -3370.9825 -2894.9865 433.4292 11433.587 + 9870 313.81089 131.05079 -3368.3598 -2901.5899 515.78327 11433.22 + 9880 305.53941 130.90419 -3363.4731 -2909.0064 649.28439 11432.862 + 9890 299.21519 130.7995 -3359.9832 -2914.9233 753.05794 11432.516 + 9900 297.04137 130.74006 -3358.0021 -2916.1755 801.45219 11432.184 + 9910 298.82519 130.76151 -3358.7171 -2914.2373 781.78912 11431.867 + 9920 302.18487 130.79397 -3359.7989 -2910.3219 743.67238 11431.564 + 9930 304.1639 130.83896 -3361.2986 -2908.8779 716.25452 11431.276 + 9940 303.39638 130.86995 -3362.3318 -2911.0527 726.22258 11431.001 + 9950 300.5113 130.78869 -3359.623 -2912.6352 804.30803 11430.741 + 9960 297.71143 130.74853 -3358.2844 -2915.4612 867.5875 11430.495 + 9970 297.2169 130.70973 -3356.991 -2914.9034 908.28216 11430.266 + 9980 299.38293 130.71469 -3357.1564 -2911.847 904.21977 11430.054 + 9990 303.00811 130.7639 -3358.7965 -2908.0949 865.72383 11429.859 + 10000 306.41271 130.8167 -3360.5568 -2904.7911 825.76031 11429.68 +Loop time of 2.50278 on 1 procs for 10000 steps with 500 atoms -Performance: 318.431 ns/day, 0.075 hours/ns, 3685.541 timesteps/s +Performance: 345.216 ns/day, 0.070 hours/ns, 3995.560 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.2363 | 2.2363 | 2.2363 | 0.0 | 82.42 -Bond | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.03 -Neigh | 0.025228 | 0.025228 | 0.025228 | 0.0 | 0.93 -Comm | 0.077028 | 0.077028 | 0.077028 | 0.0 | 2.84 -Output | 0.0085068 | 0.0085068 | 0.0085068 | 0.0 | 0.31 -Modify | 0.29981 | 0.29981 | 0.29981 | 0.0 | 11.05 -Other | | 0.06576 | | | 2.42 +Pair | 2.0969 | 2.0969 | 2.0969 | 0.0 | 83.78 +Bond | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.03 +Neigh | 0.026091 | 0.026091 | 0.026091 | 0.0 | 1.04 +Comm | 0.076576 | 0.076576 | 0.076576 | 0.0 | 3.06 +Output | 0.0075617 | 0.0075617 | 0.0075617 | 0.0 | 0.30 +Modify | 0.2441 | 0.2441 | 0.2441 | 0.0 | 9.75 +Other | | 0.05081 | | | 2.03 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/misc/grem/lj-temper/2/log.lammps.2 b/examples/USER/misc/grem/lj-temper/2/log.lammps.2 index 8872730b09..4d3076a406 100644 --- a/examples/USER/misc/grem/lj-temper/2/log.lammps.2 +++ b/examples/USER/misc/grem/lj-temper/2/log.lammps.2 @@ -23,16 +23,14 @@ fix fxnpt all npt temp 300 300 1000.0 iso 0 ${press} 10000.0 fix fxnpt all npt temp 300 300 1000.0 iso 0 0 10000.0 fix fxgREM all grem ${lambda} -.03 -30000 fxnpt fix fxgREM all grem 920 -.03 -30000 fxnpt -thermo_modify press fxgREM_press thermo 10 thermo_style custom step temp f_fxgREM pe etotal press vol -WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:705) +thermo_modify press fxgREM_press timestep 1.0 - -temper/grem 10000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker} -temper/grem 10000 100 920 fxgREM fxnpt 10294 98392 +temper/grem 10000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker} +temper/grem 10000 100 920 fxgREM fxnpt 10294 98392 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -47,1022 +45,1022 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 5.725 | 5.725 | 5.725 Mbytes Step Temp f_fxgREM PotEng TotEng Press Volume - 0 303.5147 121.37576 -3379.1918 -2927.7367 2019.3482 11374.376 - 10 302.01819 121.39208 -3379.7359 -2930.5067 2029.7257 11374.385 - 20 299.66358 121.35742 -3378.5808 -2932.854 2064.1626 11374.412 - 30 297.90005 121.29795 -3376.5984 -2933.4946 2105.0144 11374.459 - 40 297.80982 121.28845 -3376.2818 -2933.3122 2115.52 11374.525 - 50 299.23154 121.29836 -3376.6121 -2931.5279 2107.3264 11374.611 - 60 302.03518 121.3687 -3378.9567 -2929.7023 2065.3714 11374.717 - 70 306.89734 121.46445 -3382.1482 -2925.6616 2002.3669 11374.842 - 80 312.96036 121.61757 -3387.2525 -2921.7477 1912.484 11374.984 - 90 317.17373 121.67419 -3389.1395 -2917.3676 1869.1357 11375.141 - 100 318.12855 121.67592 -3389.1972 -2916.0051 1862.4917 11375.313 - 110 317.40874 121.63553 -3387.8509 -2915.7295 1879.9199 11375.498 - 120 317.26883 121.64121 -3388.0404 -2916.1271 1874.5547 11375.698 - 130 318.44405 121.66687 -3388.8957 -2915.2343 1848.3116 11375.912 - 140 320.49327 121.72022 -3390.6741 -2913.9647 1801.0042 11376.14 - 150 321.57523 121.72069 -3390.6897 -2912.3709 1773.8294 11376.38 - 160 319.8381 121.66628 -3388.8758 -2913.1409 1780.9458 11376.633 - 170 314.72914 121.61398 -3387.1325 -2918.9968 1807.0616 11376.897 - 180 307.88565 121.47522 -3382.5075 -2924.5509 1880.836 11377.175 - 190 302.4306 121.38539 -3379.5129 -2929.6703 1935.1807 11377.468 - 200 300.55209 121.36415 -3378.8051 -2931.7566 1948.6317 11377.778 - 210 302.1658 121.35469 -3378.4897 -2929.0409 1937.2038 11378.104 - 220 306.03052 121.42929 -3380.9764 -2925.7792 1873.9509 11378.447 - 230 311.24302 121.51255 -3383.7517 -2920.8013 1791.4031 11378.804 - 240 317.19613 121.63306 -3387.7686 -2915.9634 1685.3524 11379.175 - 250 321.84027 121.77732 -3392.5772 -2913.8642 1577.0532 11379.556 - 260 322.49145 121.77838 -3392.6128 -2912.9312 1549.3442 11379.945 - 270 319.15693 121.73888 -3391.296 -2916.5742 1566.9032 11380.343 - 280 313.97609 121.65023 -3388.341 -2921.3254 1624.7043 11380.749 - 290 308.48891 121.54438 -3384.8125 -2925.9586 1700.1935 11381.164 - 300 303.98225 121.46419 -3382.1398 -2929.9893 1768.5032 11381.592 - 310 301.16194 121.35538 -3378.5127 -2930.5572 1843.3781 11382.032 - 320 299.57734 121.33603 -3377.8676 -2932.269 1876.5448 11382.487 - 330 298.20583 121.29686 -3376.5619 -2933.0033 1911.6195 11382.958 - 340 296.68231 121.27869 -3375.9562 -2934.6638 1930.6539 11383.445 - 350 296.07804 121.2376 -3374.5866 -2934.193 1944.7497 11383.949 - 360 297.85202 121.28674 -3376.2248 -2933.1925 1904.3778 11384.469 - 370 302.07191 121.34854 -3378.2848 -2928.9758 1841.3625 11385.006 - 380 307.49834 121.42425 -3380.8082 -2923.4278 1766.696 11385.557 - 390 312.23703 121.47974 -3382.6579 -2918.229 1706.4716 11386.122 - 400 315.07191 121.54428 -3384.8092 -2916.1636 1657.8281 11386.698 - 410 315.94513 121.55364 -3385.1213 -2915.1768 1646.7603 11387.284 - 420 315.30599 121.57916 -3385.9721 -2916.9783 1640.6111 11387.881 - 430 313.40144 121.54636 -3384.8785 -2918.7176 1663.6634 11388.488 - 440 310.63766 121.51 -3383.6667 -2921.6167 1688.3414 11389.105 - 450 308.5878 121.47864 -3382.6214 -2923.6204 1700.4035 11389.733 - 460 308.95854 121.50288 -3383.4294 -2923.877 1671.0969 11390.374 - 470 311.48972 121.52682 -3384.2274 -2920.91 1625.4736 11391.025 - 480 313.53991 121.55393 -3385.131 -2918.7641 1577.8293 11391.686 - 490 312.7438 121.56121 -3385.3737 -2920.191 1552.5511 11392.356 - 500 309.36576 121.48237 -3382.7455 -2922.5874 1576.3991 11393.035 - 510 306.02972 121.44378 -3381.4592 -2926.2632 1590.0957 11393.723 - 520 304.91443 121.42569 -3380.8562 -2927.3191 1586.8355 11394.421 - 530 306.90624 121.44801 -3381.6004 -2925.1006 1552.617 11395.128 - 540 310.95566 121.50359 -3383.453 -2920.93 1494.0518 11395.845 - 550 314.97025 121.58624 -3386.2079 -2917.7136 1424.0099 11396.569 - 560 317.27856 121.58689 -3386.2296 -2914.3018 1397.5893 11397.299 - 570 316.65742 121.58979 -3386.3265 -2915.3226 1388.4606 11398.034 - 580 313.57724 121.55613 -3385.2042 -2918.7818 1408.2423 11398.775 - 590 310.76616 121.50776 -3383.592 -2921.3508 1434.5536 11399.521 - 600 310.56557 121.48286 -3382.7619 -2920.8192 1439.8855 11400.274 - 610 312.25189 121.52378 -3384.1259 -2919.6749 1409.443 11401.034 - 620 313.24348 121.52065 -3384.0218 -2918.0959 1398.6337 11401.799 - 630 311.62555 121.50992 -3383.6639 -2920.1445 1405.736 11402.57 - 640 306.89182 121.41129 -3380.3762 -2923.8979 1464.3628 11403.347 - 650 300.52127 121.30298 -3376.7659 -2929.7633 1535.665 11404.132 - 660 295.39559 121.24088 -3374.6961 -2935.3176 1582.8686 11404.925 - 670 293.59119 121.20717 -3373.5724 -2936.8778 1600.8585 11405.729 - 680 295.36949 121.2459 -3374.8633 -2935.5236 1570.3505 11406.543 - 690 299.69654 121.34257 -3378.0857 -2932.3098 1504.2637 11407.368 - 700 304.59438 121.47324 -3382.4412 -2929.3802 1424.8523 11408.201 - 710 307.96318 121.55668 -3385.2225 -2927.1506 1376.6337 11409.041 - 720 308.35357 121.56263 -3385.4211 -2926.7686 1378.8984 11409.886 - 730 305.33918 121.48732 -3382.9107 -2928.7418 1432.0987 11410.738 - 740 300.03501 121.40623 -3380.2078 -2933.9285 1495.6399 11411.596 - 750 295.12581 121.33235 -3377.7448 -2938.7676 1544.9785 11412.463 - 760 293.47318 121.31724 -3377.2413 -2940.7222 1541.8243 11413.339 - 770 296.15733 121.36068 -3378.6892 -2938.1776 1481.8128 11414.225 - 780 301.50769 121.4365 -3381.2166 -2932.7467 1388.956 11415.119 - 790 306.13175 121.49937 -3383.3122 -2927.9645 1304.7183 11416.02 - 800 307.37357 121.53662 -3384.554 -2927.3591 1254.4126 11416.925 - 810 304.85262 121.4546 -3381.8199 -2928.3748 1279.1727 11417.834 - 820 300.60164 121.32558 -3377.5193 -2930.3971 1338.277 11418.746 - 830 297.77967 121.28163 -3376.0544 -2933.1297 1359.5658 11419.664 - 840 298.49364 121.32122 -3377.374 -2933.3873 1327.9093 11420.588 - 850 302.57668 121.41376 -3380.4586 -2930.3987 1252.7505 11421.517 - 860 308.14872 121.51752 -3383.9175 -2925.5696 1159.4555 11422.449 - 870 313.06449 121.57803 -3385.9345 -2920.2748 1081.6374 11423.383 - 880 316.30535 121.70702 -3390.2339 -2919.7537 985.17547 11424.317 - 890 317.74593 121.72456 -3390.8186 -2918.1956 946.18839 11425.248 - 900 316.86746 121.71204 -3390.4013 -2919.085 939.07829 11426.176 - 910 312.83916 121.63073 -3387.691 -2922.3665 983.00442 11427.101 - 920 306.04955 121.52724 -3384.2412 -2929.0157 1055.2445 11428.024 - 930 298.70537 121.40199 -3380.0665 -2935.7648 1141.5065 11428.946 - 940 293.16469 121.24629 -3374.8762 -2938.8159 1229.5856 11429.87 - 950 290.52469 121.25346 -3375.1154 -2942.9819 1233.2367 11430.798 - 960 291.09669 121.26724 -3375.5747 -2942.5904 1210.5869 11431.73 - 970 293.99694 121.32293 -3377.4311 -2940.1329 1154.6639 11432.665 - 980 297.31974 121.40213 -3380.071 -2937.8304 1085.7065 11433.603 - 990 299.27867 121.46862 -3382.2872 -2937.1329 1030.6399 11434.542 - 1000 299.18538 121.45851 -3381.9504 -2936.9349 1018.8356 11435.48 - 1010 298.23484 121.43293 -3381.0978 -2937.4961 1021.8262 11436.418 - 1020 298.25068 121.43673 -3381.2242 -2937.5989 1012.1271 11437.355 - 1030 300.04566 121.44897 -3381.6325 -2935.3373 990.90187 11438.291 - 1040 303.03618 121.49472 -3383.1573 -2932.4139 949.33827 11439.227 - 1050 305.62588 121.56886 -3385.6285 -2931.0332 896.23504 11440.16 - 1060 306.07572 121.55697 -3385.2324 -2929.968 882.85665 11441.09 - 1070 304.58306 121.53369 -3384.4562 -2931.412 880.10071 11442.016 - 1080 303.06947 121.52182 -3384.0606 -2933.2678 872.53561 11442.939 - 1090 302.02905 121.49888 -3383.296 -2934.0506 869.52386 11443.858 - 1100 300.12698 121.47618 -3382.5392 -2936.1231 873.97766 11444.773 - 1110 297.09858 121.42122 -3380.7073 -2938.7957 899.06175 11445.685 - 1120 294.34115 121.37517 -3379.1724 -2941.3623 918.52636 11446.594 - 1130 293.53424 121.35643 -3378.5476 -2941.9377 915.21058 11447.501 - 1140 294.65948 121.37256 -3379.0854 -2940.8018 884.65116 11448.406 - 1150 296.41713 121.39221 -3379.7404 -2938.8424 844.85662 11449.308 - 1160 297.79086 121.44045 -3381.3482 -2938.4069 792.95618 11450.206 - 1170 298.3438 121.43053 -3381.0176 -2937.2538 769.47062 11451.1 - 1180 297.93842 121.42704 -3380.9013 -2937.7405 753.19174 11451.988 - 1190 297.07582 121.44281 -3381.4271 -2939.5494 736.15659 11452.871 - 1200 296.14975 121.46928 -3382.3095 -2941.8092 717.52607 11453.747 - 1210 294.6538 121.41447 -3380.4823 -2942.2071 732.98824 11454.618 - 1220 292.18812 121.38165 -3379.3884 -2944.7807 743.11471 11455.483 - 1230 289.29587 121.34108 -3378.0359 -2947.7302 756.83661 11456.343 - 1240 287.36784 121.30996 -3376.9988 -2949.5609 761.69613 11457.197 - 1250 287.9862 121.3445 -3378.15 -2949.7924 729.55207 11458.047 - 1260 290.67163 121.38871 -3379.6236 -2947.2715 684.60094 11458.891 - 1270 293.05086 121.45117 -3381.7057 -2945.8148 636.4111 11459.729 - 1280 293.3269 121.47951 -3382.6504 -2946.3489 613.45113 11460.559 - 1290 291.94616 121.43846 -3381.2819 -2947.0341 626.26766 11461.381 - 1300 290.48513 121.38016 -3379.3388 -2947.2642 646.68833 11462.196 - 1310 289.5049 121.38184 -3379.3947 -2948.7781 641.46218 11463.004 - 1320 288.29266 121.33196 -3377.7319 -2948.9185 656.94465 11463.804 - 1330 286.50603 121.30718 -3376.906 -2950.75 665.599 11464.598 - 1340 284.97315 121.283 -3376.1 -2952.2241 671.82103 11465.385 - 1350 285.0942 121.29648 -3376.5494 -2952.4934 653.37404 11466.166 - 1360 287.69797 121.3114 -3377.0467 -2949.1178 618.09492 11466.94 - 1370 292.61732 121.4076 -3380.2532 -2945.0072 537.06063 11467.706 - 1380 298.30665 121.52966 -3384.3222 -2940.6136 441.26525 11468.463 - 1390 303.26834 121.61106 -3387.0353 -2935.9466 366.03732 11469.208 - 1400 307.12598 121.70025 -3390.0083 -2933.1817 298.80773 11469.94 - 1410 310.72443 111.7597 -3391.99 -2929.811 252.62848 11470.656 - 1420 313.08093 111.8142 -3393.8066 -2928.1225 214.45049 11471.355 - 1430 311.92564 111.78664 -3392.8879 -2928.9221 223.40871 11472.035 - 1440 306.83176 111.65817 -3388.6057 -2932.2167 286.71 11472.698 - 1450 299.93438 111.55501 -3385.1671 -2939.0374 346.31774 11473.345 - 1460 294.08607 111.47326 -3382.4419 -2945.0112 391.00301 11473.976 - 1470 291.16992 111.42836 -3380.9452 -2947.852 407.72862 11474.595 - 1480 290.9146 111.41574 -3380.5247 -2947.8112 398.61255 11475.2 - 1490 291.6478 111.44708 -3381.5692 -2947.7652 366.28399 11475.792 - 1500 292.27399 111.48844 -3382.948 -2948.2126 330.73372 11476.37 - 1510 292.86392 111.49368 -3383.1228 -2947.5099 309.85844 11476.933 - 1520 294.51586 111.45732 -3381.9108 -2943.8408 300.9284 11477.482 - 1530 298.66244 111.51768 -3383.9226 -2939.6848 245.5157 11478.016 - 1540 305.12499 111.6403 -3388.0099 -2934.1596 158.97422 11478.532 - 1550 311.42743 111.76444 -3392.148 -2928.9233 76.474651 11479.03 - 1560 314.77279 111.82781 -3394.2604 -2926.0598 35.221191 11479.508 - 1570 313.56967 111.85893 -3395.2978 -2928.8866 29.694308 11479.963 - 1580 308.49422 111.77435 -3392.4784 -2933.6166 86.728457 11480.397 - 1590 302.44777 111.67376 -3389.1252 -2939.2571 152.29595 11480.811 - 1600 298.4373 111.6071 -3386.9034 -2943.0005 192.77662 11481.206 - 1610 295.87369 121.55327 -3385.1092 -2945.0195 223.60784 11481.583 - 1620 291.72057 121.47052 -3382.3506 -2948.4384 274.47 11481.945 - 1630 286.42562 121.4184 -3380.6132 -2954.5768 319.78255 11482.293 - 1640 282.3291 121.37996 -3379.3318 -2959.3887 355.61951 11482.627 - 1650 280.69222 121.33456 -3377.8185 -2960.3101 382.71425 11482.949 - 1660 280.73343 121.33917 -3377.9722 -2960.4025 379.53789 11483.26 - 1670 281.20601 121.37523 -3379.1744 -2960.9017 355.24489 11483.558 - 1680 281.60706 121.38227 -3379.4092 -2960.54 333.89881 11483.845 - 1690 282.43713 121.3773 -3379.2432 -2959.1394 306.70055 11484.119 - 1700 284.99283 121.42715 -3380.9051 -2956.9999 243.72755 11484.379 - 1710 289.89742 121.53526 -3384.5086 -2953.3082 145.09864 11484.625 - 1720 296.08582 121.6352 -3387.84 -2947.4348 48.449079 11484.854 - 1730 301.07885 121.72156 -3390.7188 -2942.8868 -25.509376 11485.064 - 1740 302.15032 121.73698 -3391.2328 -2941.8071 -37.088135 11485.253 - 1750 298.07233 121.65919 -3388.6396 -2945.2796 26.696957 11485.421 - 1760 290.93001 121.53778 -3384.5926 -2951.8563 130.71357 11485.569 - 1770 285.26086 121.43907 -3381.3025 -2956.9986 218.04649 11485.7 - 1780 284.88806 121.44393 -3381.4644 -2957.715 233.06421 11485.816 - 1790 289.64063 121.48617 -3382.8723 -2952.0538 198.90471 11485.916 - 1800 296.30929 121.63817 -3387.9389 -2947.2013 105.38937 11486.001 - 1810 301.13771 121.7255 -3390.85 -2942.9304 44.121071 11486.068 - 1820 301.47473 121.71962 -3390.654 -2942.2332 44.239663 11486.115 - 1830 297.01319 121.63483 -3387.8276 -2946.043 103.48917 11486.143 - 1840 289.90986 121.50232 -3383.4108 -2952.1919 197.85357 11486.153 - 1850 283.25206 121.42911 -3380.9702 -2959.6543 270.37134 11486.147 - 1860 278.66258 121.30252 -3376.7507 -2962.2613 353.70957 11486.126 - 1870 276.10297 121.2717 -3375.7234 -2965.0412 389.22688 11486.094 - 1880 274.89473 121.24934 -3374.9781 -2966.093 413.83346 11486.05 - 1890 274.54298 121.29759 -3376.5863 -2968.2244 405.10363 11485.995 - 1900 274.95571 121.28457 -3376.1525 -2967.1767 412.26534 11485.93 - 1910 276.40533 121.29814 -3376.6048 -2965.4728 397.38218 11485.854 - 1920 279.06323 121.37291 -3379.097 -2964.0116 344.95668 11485.767 - 1930 282.47767 121.45348 -3381.7827 -2961.6186 280.27608 11485.667 - 1940 285.48772 121.49126 -3383.042 -2958.4007 230.28336 11485.553 - 1950 287.34844 121.52401 -3384.1337 -2956.7247 189.2853 11485.425 - 1960 288.21792 121.54289 -3384.763 -2956.0607 162.56241 11485.281 - 1970 288.98139 121.59131 -3386.3769 -2956.539 130.72296 11485.12 - 1980 289.73397 121.61585 -3387.1949 -2956.2376 114.1286 11484.942 - 1990 289.27373 121.6461 -3388.2033 -2957.9305 106.29614 11484.747 - 2000 286.6494 121.61746 -3387.2487 -2960.8795 134.29413 11484.534 - 2010 282.84677 121.53185 -3384.3952 -2963.682 191.14096 11484.304 - 2020 279.86052 121.45311 -3381.7704 -2965.4991 239.73592 11484.059 - 2030 279.04789 121.44124 -3381.3748 -2966.3122 248.39309 11483.799 - 2040 280.2917 121.45065 -3381.6883 -2964.7756 233.1069 11483.525 - 2050 282.94775 121.46183 -3382.0611 -2961.1977 204.71136 11483.236 - 2060 286.43496 121.49593 -3383.1977 -2957.1474 160.92928 11482.932 - 2070 290.31058 121.53707 -3384.569 -2952.754 112.95959 11482.612 - 2080 294.64195 121.59833 -3386.6111 -2948.3535 59.492272 11482.274 - 2090 299.01064 121.69984 -3389.9948 -2945.2392 -0.62612477 11481.917 - 2100 301.45624 121.75479 -3391.8264 -2943.4331 -20.70399 11481.54 - 2110 299.33318 121.6876 -3389.5868 -2944.3514 41.312517 11481.143 - 2120 291.86971 121.55923 -3385.3075 -2951.1734 161.60502 11480.725 - 2130 281.47448 121.38978 -3379.6592 -2960.9873 314.12664 11480.292 - 2140 272.37144 121.27133 -3375.7109 -2970.5791 434.66975 11479.845 - 2150 268.35365 121.21294 -3373.7648 -2974.6091 495.19188 11479.387 - 2160 270.64645 121.26049 -3375.3496 -2972.7835 469.89802 11478.921 - 2170 277.31677 121.36729 -3378.9095 -2966.4219 388.62322 11478.445 - 2180 285.30388 121.502 -3383.3999 -2959.032 284.73366 11477.958 - 2190 291.79802 121.60187 -3386.7289 -2952.7014 203.76488 11477.457 - 2200 294.31641 121.6694 -3388.9801 -2951.2068 162.04178 11476.941 - 2210 292.77892 111.65778 -3388.5928 -2953.1063 175.11151 11476.407 - 2220 289.58413 111.60686 -3386.8954 -2956.161 210.23376 11475.855 - 2230 287.17962 111.57295 -3385.7649 -2958.607 233.77578 11475.287 - 2240 287.43428 111.56342 -3385.4472 -2957.9105 234.39957 11474.702 - 2250 290.43451 111.64681 -3388.227 -2956.2277 185.00629 11474.102 - 2260 295.02086 111.75269 -3391.7563 -2952.9352 117.52221 11473.484 - 2270 299.94988 111.80908 -3393.6358 -2947.4831 66.223487 11472.847 - 2280 304.16444 111.89709 -3396.5695 -2944.148 5.7099188 11472.19 - 2290 306.92223 111.92938 -3397.6461 -2941.1226 -26.104738 11471.511 - 2300 308.19066 111.92906 -3397.6354 -2939.2252 -35.428762 11470.81 - 2310 307.9191 111.94658 -3398.2194 -2940.2131 -39.142442 11470.086 - 2320 305.32453 111.91365 -3397.1217 -2942.9746 -6.9463179 11469.339 - 2330 299.66922 111.84951 -3394.9838 -2949.2485 54.622883 11468.57 - 2340 291.79682 111.71689 -3390.5631 -2956.5375 153.29802 11467.781 - 2350 284.43341 111.59284 -3386.4278 -2963.3547 245.07947 11466.974 - 2360 280.82979 111.55085 -3385.0285 -2967.3154 285.91453 11466.151 - 2370 282.30679 111.63265 -3387.755 -2967.845 253.36311 11465.314 - 2380 287.03267 111.68954 -3389.6514 -2962.712 213.25947 11464.461 - 2390 291.89673 111.73694 -3391.2312 -2957.0569 175.72999 11463.592 - 2400 294.64485 111.83601 -3394.5337 -2956.2718 127.87662 11462.705 - 2410 295.42926 111.86696 -3395.5654 -2956.1368 116.47009 11461.799 - 2420 295.98859 111.86265 -3395.4218 -2955.1612 121.5761 11460.875 - 2430 297.10217 111.88733 -3396.2442 -2954.3273 115.31153 11459.932 - 2440 297.6178 111.89027 -3396.3423 -2953.6584 121.2186 11458.97 - 2450 296.80823 111.89873 -3396.6242 -2955.1445 132.76789 11457.988 - 2460 295.36269 111.85715 -3395.2382 -2955.9086 171.23745 11456.989 - 2470 293.88534 111.85049 -3395.0163 -2957.8842 198.18482 11455.971 - 2480 293.29695 111.8665 -3395.5502 -2959.2932 210.1504 11454.936 - 2490 294.91662 111.86008 -3395.3361 -2956.67 218.31354 11453.884 - 2500 298.56162 111.94661 -3398.2204 -2954.1326 178.26265 11452.815 - 2510 302.46148 111.99409 -3399.803 -2949.9145 150.69572 11451.728 - 2520 305.07752 112.02817 -3400.939 -2947.1593 135.84225 11450.623 - 2530 306.10114 112.06735 -3402.2452 -2946.9429 132.38501 11449.498 - 2540 304.7862 112.03594 -3401.198 -2947.8516 172.86003 11448.354 - 2550 300.29287 111.97927 -3399.3089 -2952.646 239.48946 11447.192 - 2560 293.70338 111.83638 -3394.5461 -2957.6845 347.94508 11446.013 - 2570 287.95381 111.73123 -3391.041 -2962.7316 435.19728 11444.82 - 2580 285.77483 111.71296 -3390.432 -2965.3636 468.29735 11443.614 - 2590 288.15131 111.74672 -3391.5574 -2962.9541 454.79525 11442.397 - 2600 294.06753 111.83943 -3394.6475 -2957.2443 398.42871 11441.168 - 2610 300.57217 111.95397 -3398.4658 -2951.3874 331.20938 11439.925 - 2620 304.17259 112.00843 -3400.281 -2947.8474 302.47914 11438.668 - 2630 303.97571 112.00362 -3400.1207 -2947.9799 318.71573 11437.395 - 2640 301.9695 111.98053 -3399.3509 -2950.1942 357.55401 11436.106 - 2650 300.36263 111.92461 -3397.4869 -2950.7202 413.06325 11434.803 - 2660 299.63894 111.91099 -3397.033 -2951.3428 449.21501 11433.486 - 2670 299.01226 111.90304 -3396.7681 -2952.01 480.63011 11432.156 - 2680 297.68606 111.88733 -3396.2445 -2953.459 515.96508 11430.815 - 2690 295.45836 111.82898 -3394.2993 -2954.8274 569.5401 11429.462 - 2700 293.43299 111.76212 -3392.0706 -2955.6113 625.50607 11428.099 - 2710 293.42006 111.74452 -3391.4841 -2955.044 657.39243 11426.727 - 2720 295.8166 111.76706 -3392.2353 -2952.2306 669.33664 11425.347 - 2730 298.77381 111.85815 -3395.2716 -2950.8681 658.211 11423.958 - 2740 300.02022 111.89712 -3396.5706 -2950.3132 677.97196 11422.561 - 2750 298.80022 111.88713 -3396.2378 -2951.7951 727.46562 11421.156 - 2760 295.95928 111.85406 -3395.1354 -2954.9184 790.03017 11419.743 - 2770 293.14463 111.84911 -3394.9704 -2958.94 834.60957 11418.324 - 2780 291.86902 111.82634 -3394.2112 -2960.0782 870.03839 11416.9 - 2790 292.44361 111.84619 -3394.8731 -2959.8854 872.26963 11415.472 - 2800 294.09756 111.89193 -3396.3977 -2958.9499 853.88179 11414.04 - 2810 296.23007 111.88252 -3396.0841 -2955.4644 854.89302 11412.604 - 2820 298.34896 111.91633 -3397.2111 -2953.4396 843.08269 11411.162 - 2830 300.05456 111.93158 -3397.7192 -2951.4108 845.93895 11409.716 - 2840 300.89125 111.94416 -3398.1387 -2950.5858 859.90531 11408.264 - 2850 300.24842 111.92823 -3397.6075 -2951.0108 894.5515 11406.808 - 2860 298.71648 111.91724 -3397.2414 -2952.9233 930.88585 11405.347 - 2870 297.79873 111.92046 -3397.3485 -2954.3955 956.61438 11403.883 - 2880 298.06838 111.95921 -3398.6404 -2955.2863 957.19585 11402.417 - 2890 298.98148 112.00093 -3400.0311 -2955.3188 946.1833 11400.947 - 2900 299.63675 112.02657 -3400.8857 -2955.1988 936.16858 11399.474 - 2910 299.56489 112.06378 -3402.1262 -2956.5461 921.25782 11397.998 - 2920 298.86408 112.05112 -3401.7039 -2957.1662 926.55135 11396.519 - 2930 298.61141 112.03417 -3401.1389 -2956.9771 931.52135 11395.036 - 2940 300.17383 112.06718 -3402.2393 -2955.7535 914.02501 11393.549 - 2950 302.44718 112.08068 -3402.6893 -2952.8221 909.79543 11392.059 - 2960 302.33021 112.06618 -3402.206 -2952.5128 936.0165 11390.565 - 2970 298.81078 112.03445 -3401.1483 -2956.6899 993.63115 11389.067 - 2980 293.5466 111.98544 -3399.5146 -2962.8863 1072.7274 11387.568 - 2990 289.40177 111.94719 -3398.2398 -2967.7766 1146.1114 11386.068 - 3000 289.06398 111.95659 -3398.5529 -2968.5921 1182.2796 11384.569 - 3010 292.4145 111.99192 -3399.7305 -2964.7861 1185.532 11383.073 - 3020 296.94675 112.04714 -3401.5713 -2959.8856 1169.495 11381.578 - 3030 300.22478 112.11319 -3403.7729 -2957.2112 1152.4676 11380.084 - 3040 300.3298 112.09482 -3403.1605 -2956.4427 1182.1674 11378.592 - 3050 296.89176 112.05288 -3401.7627 -2960.1587 1236.0904 11377.101 - 3060 292.49321 112.00674 -3400.2248 -2965.1633 1292.8512 11375.612 - 3070 291.20947 112.02836 -3400.9453 -2967.7933 1303.7187 11374.128 - 3080 294.86673 112.02584 -3400.8614 -2962.2694 1294.7916 11372.648 - 3090 301.58541 112.17329 -3405.7762 -2957.1907 1207.1223 11371.171 - 3100 307.44213 112.26324 -3408.7747 -2951.4778 1143.2903 11369.696 - 3110 309.56922 112.29514 -3409.8381 -2949.3774 1122.6842 11368.221 - 3120 307.9068 112.23234 -3407.7447 -2949.7567 1164.9358 11366.747 - 3130 304.09288 112.12184 -3404.0614 -2951.7463 1245.1097 11365.272 - 3140 299.68127 112.0803 -3402.6768 -2956.9236 1305.4404 11363.8 - 3150 296.4291 112.0463 -3401.5433 -2960.6274 1356.055 11362.331 - 3160 295.94225 112.05058 -3401.686 -2961.4943 1373.6893 11360.868 - 3170 298.50098 112.08609 -3402.8697 -2958.8721 1359.8997 11359.409 - 3180 302.31288 112.16235 -3405.4116 -2955.7441 1319.9824 11357.955 - 3190 304.58952 112.20928 -3406.976 -2953.9221 1297.3847 11356.505 - 3200 302.98498 112.19157 -3406.3856 -2955.7184 1318.0043 11355.058 - 3210 297.71373 112.15219 -3405.0731 -2962.2465 1363.2587 11353.615 - 3220 292.21164 112.07734 -3402.5779 -2967.9352 1422.1479 11352.177 - 3230 290.8998 112.07242 -3402.414 -2969.7226 1435.6775 11350.746 - 3240 294.85128 112.13571 -3404.5236 -2965.9547 1399.0298 11349.32 - 3250 301.25922 112.23631 -3407.877 -2959.7767 1339.2599 11347.901 - 3260 305.99556 112.30939 -3410.313 -2955.1678 1302.7355 11346.486 - 3270 306.88906 112.30266 -3410.0888 -2953.6145 1324.122 11345.074 - 3280 303.85961 112.26994 -3408.9979 -2957.0297 1384.0713 11343.666 - 3290 298.17132 112.1771 -3405.9035 -2962.3962 1487.1189 11342.263 - 3300 291.9362 112.08692 -3402.8973 -2968.6643 1592.8126 11340.867 - 3310 287.35134 111.98077 -3399.3592 -2971.9458 1693.3829 11339.481 - 3320 285.68778 111.95489 -3398.4963 -2973.5574 1742.7979 11338.106 - 3330 286.76308 112.00229 -3400.0764 -2973.5381 1744.445 11336.744 - 3340 289.10994 112.05133 -3401.7109 -2971.6818 1733.937 11335.395 - 3350 291.22003 112.14385 -3404.7951 -2971.6273 1705.8115 11334.058 - 3360 291.80795 112.14805 -3404.9351 -2970.8929 1719.1571 11332.733 - 3370 290.77704 112.16865 -3405.6216 -2973.1128 1732.6263 11331.42 - 3380 290.07961 112.19094 -3406.3647 -2974.8932 1743.0379 11330.12 - 3390 291.67866 112.24374 -3408.1246 -2974.2747 1728.9832 11328.831 - 3400 295.54663 112.30308 -3410.1026 -2970.4993 1698.1811 11327.555 - 3410 300.14192 112.35102 -3411.7008 -2965.2624 1666.0583 11326.29 - 3420 303.76176 112.40269 -3413.423 -2961.6004 1637.3409 11325.036 - 3430 305.65976 112.46521 -3415.5071 -2960.8614 1614.2387 11323.791 - 3440 306.03581 112.46292 -3415.4305 -2960.2254 1627.6153 11322.556 - 3450 304.74635 112.47631 -3415.8771 -2962.59 1647.2348 11321.329 - 3460 301.72265 112.38963 -3412.9876 -2964.198 1716.062 11320.113 - 3470 298.85604 112.34496 -3411.4986 -2966.9729 1768.381 11318.907 - 3480 298.63434 112.41159 -3413.7195 -2969.5236 1764.3104 11317.714 - 3490 301.30777 112.48336 -3416.112 -2967.9395 1743.5824 11316.533 - 3500 304.27556 112.55238 -3418.4127 -2965.8259 1717.1821 11315.364 - 3510 306.78103 102.61357 -3420.4522 -2964.1387 1689.5609 11314.205 - 3520 309.09732 102.65604 -3421.8681 -2962.1092 1660.2909 11313.055 - 3530 310.32165 102.65431 -3421.8104 -2960.2305 1648.3868 11311.914 - 3540 309.63685 102.67485 -3422.4951 -2961.9338 1637.3227 11310.781 - 3550 306.93228 102.65657 -3421.8857 -2965.3472 1656.7209 11309.656 - 3560 302.75063 102.54472 -3418.1572 -2967.8386 1725.373 11308.54 - 3570 298.47133 102.4628 -3415.4265 -2971.473 1785.8011 11307.433 - 3580 296.83121 102.425 -3414.1667 -2972.6528 1820.2242 11306.339 - 3590 299.40835 102.45142 -3415.0473 -2969.7001 1814.7337 11305.256 - 3600 303.72416 102.54399 -3418.133 -2966.3663 1776.3583 11304.186 - 3610 306.01634 102.6216 -3420.7201 -2965.5439 1749.7039 11303.126 - 3620 305.55262 102.60977 -3420.3255 -2965.8392 1765.4152 11302.077 - 3630 304.57163 102.63343 -3421.1144 -2968.0872 1765.4959 11301.038 - 3640 305.30717 102.6951 -3423.17 -2969.0487 1738.5722 11300.01 - 3650 308.72489 102.74655 -3424.8852 -2965.6803 1698.6812 11298.992 - 3660 314.25616 102.81071 -3427.0236 -2959.5914 1642.1546 11297.983 - 3670 318.77387 102.86748 -3428.9162 -2954.7642 1591.2985 11296.982 - 3680 319.05704 102.93054 -3431.0179 -2956.4447 1555.9802 11295.987 - 3690 315.13607 102.84231 -3428.077 -2959.3359 1601.0719 11294.998 - 3700 309.84914 102.79615 -3426.5382 -2965.6611 1643.5177 11294.016 - 3710 305.40551 102.7076 -3423.5867 -2969.3192 1707.8822 11293.042 - 3720 301.34948 102.63663 -3421.2208 -2972.9863 1768.786 11292.077 - 3730 296.59888 102.59824 -3419.9415 -2978.7731 1820.8679 11291.124 - 3740 292.28387 102.55445 -3418.4818 -2983.7317 1874.4435 11290.182 - 3750 291.13037 102.5587 -3418.6234 -2985.589 1896.9702 11289.254 - 3760 295.00271 102.61196 -3420.3988 -2981.6046 1878.5913 11288.34 - 3770 302.82353 102.73753 -3424.5843 -2974.1572 1812.1412 11287.44 - 3780 311.42994 102.83988 -3427.9959 -2964.7674 1749.2897 11286.551 - 3790 317.21506 102.91893 -3430.6312 -2958.7978 1707.1872 11285.672 - 3800 317.00037 102.91404 -3430.4681 -2958.9541 1721.4524 11284.802 - 3810 310.53506 102.84492 -3428.164 -2966.2666 1785.8067 11283.94 - 3820 301.55788 102.76479 -3425.4929 -2976.9484 1864.5093 11283.09 - 3830 294.80905 102.67117 -3422.3725 -2983.8663 1940.4006 11282.252 - 3840 291.64203 102.62422 -3420.8075 -2987.012 1983.6015 11281.428 - 3850 290.50064 102.60013 -3420.0044 -2987.9067 2005.7326 11280.62 - 3860 290.64227 102.64274 -3421.4246 -2989.1162 1994.7856 11279.828 - 3870 291.69903 102.61638 -3420.546 -2986.6658 2007.2277 11279.052 - 3880 293.02163 102.65721 -3421.907 -2986.0595 1992.7235 11278.292 - 3890 294.48063 102.68813 -3422.9378 -2984.9202 1980.3679 11277.547 - 3900 297.49383 102.723 -3424.0999 -2981.6004 1959.8462 11276.818 - 3910 302.78986 102.79675 -3426.5583 -2976.1813 1913.544 11276.103 - 3920 308.98297 102.88823 -3429.6078 -2970.0191 1854.6959 11275.402 - 3930 313.55015 102.92337 -3430.7789 -2964.3968 1824.8498 11274.713 - 3940 314.33643 102.9164 -3430.5467 -2962.995 1830.2091 11274.035 - 3950 311.12468 102.87571 -3429.1902 -2966.4158 1869.6752 11273.367 - 3960 306.66509 102.79213 -3426.4042 -2970.2631 1936.3967 11272.713 - 3970 304.19975 102.75473 -3425.1575 -2972.6834 1981.823 11272.071 - 3980 303.32362 102.74554 -3424.8514 -2973.6805 2010.6912 11271.444 - 3990 301.69065 102.6812 -3422.7067 -2973.9648 2060.2104 11270.832 - 4000 299.31354 102.65663 -3421.8877 -2976.6815 2091.3695 11270.237 - 4010 298.4143 102.67825 -3422.6085 -2978.7398 2094.3863 11269.659 - 4020 300.32501 102.70326 -3423.4418 -2976.7312 2083.8144 11269.097 - 4030 303.70295 102.75858 -3425.2862 -2973.551 2056.1493 11268.553 - 4040 306.03121 102.82936 -3427.6452 -2972.447 2027.1461 11268.024 - 4050 305.85905 102.81853 -3427.2844 -2972.3422 2041.415 11267.511 - 4060 303.10961 102.76813 -3425.6043 -2974.7517 2083.1552 11267.013 - 4070 298.87472 102.71861 -3423.9537 -2979.4002 2130.6878 11266.532 - 4080 295.0944 102.66409 -3422.1363 -2983.2057 2177.2536 11266.068 - 4090 293.45363 102.67374 -3422.4579 -2985.9678 2188.3937 11265.623 - 4100 294.42695 102.7154 -3423.8465 -2985.9087 2175.8505 11265.197 - 4110 296.68701 102.75294 -3425.098 -2983.7986 2159.164 11264.791 - 4120 297.9877 102.75995 -3425.3315 -2982.0974 2155.07 11264.402 - 4130 297.67801 102.77783 -3425.9277 -2983.1542 2148.5468 11264.032 - 4140 297.14688 102.77251 -3425.7503 -2983.7668 2151.9702 11263.68 - 4150 296.45653 102.78842 -3426.2807 -2985.3241 2150.3149 11263.346 - 4160 294.02518 102.72237 -3424.0791 -2986.7389 2189.8253 11263.03 - 4170 290.1258 102.66926 -3422.3085 -2990.7684 2228.6985 11262.734 - 4180 288.48138 102.64268 -3421.4226 -2992.3285 2247.0558 11262.458 - 4190 292.19589 102.72551 -3424.1836 -2989.5644 2199.0438 11262.202 - 4200 300.01777 102.85146 -3428.3819 -2982.1283 2114.257 11261.965 - 4210 306.9325 102.9835 -3432.7832 -2976.2444 2026.4118 11261.746 - 4220 308.67703 102.99298 -3433.0993 -2973.9656 2003.8822 11261.542 - 4230 305.52318 102.92733 -3430.9111 -2976.4686 2029.4854 11261.353 - 4240 301.95285 102.86319 -3428.773 -2979.641 2057.7586 11261.179 - 4250 302.09525 102.90323 -3430.1076 -2980.7638 2032.4398 11261.02 - 4260 305.6598 102.98387 -3432.7955 -2978.1497 1980.4735 11260.878 - 4270 308.48583 103.02162 -3434.0539 -2975.2046 1952.1348 11260.75 - 4280 306.91152 102.99985 -3433.3282 -2976.8206 1969.2501 11260.635 - 4290 300.67491 102.90661 -3430.2203 -2982.9891 2035.6799 11260.535 - 4300 292.77221 102.78394 -3426.1312 -2990.6547 2120.095 11260.451 - 4310 287.067 102.6988 -3423.2934 -2996.303 2177.5044 11260.384 - 4320 285.77306 102.70469 -3423.4896 -2998.4238 2176.9308 11260.337 - 4330 287.93474 102.74366 -3424.7887 -2996.5076 2144.5795 11260.309 - 4340 290.8339 102.74648 -3424.8828 -2992.2894 2120.098 11260.3 - 4350 292.82345 102.8064 -3426.8801 -2991.3274 2076.505 11260.309 - 4360 294.9143 102.83229 -3427.743 -2989.0803 2048.2586 11260.335 - 4370 299.08154 102.87024 -3429.0079 -2984.1468 2013.8814 11260.377 - 4380 303.63153 102.97338 -3432.4461 -2980.8172 1956.6834 11260.435 - 4390 304.57354 102.98572 -3432.8573 -2979.8273 1948.6949 11260.507 - 4400 300.87895 102.93092 -3431.0308 -2983.4961 1983.1289 11260.593 - 4410 295.65701 102.82513 -3427.5043 -2987.7369 2040.1387 11260.694 - 4420 293.3237 102.77145 -3425.715 -2989.4182 2065.3496 11260.811 - 4430 295.01563 102.80305 -3426.7682 -2987.9548 2043.8285 11260.944 - 4440 298.4772 102.86957 -3428.9856 -2985.0233 2005.6114 11261.094 - 4450 301.13223 102.9356 -3431.1868 -2983.2755 1975.0206 11261.259 - 4460 301.89227 102.93713 -3431.2376 -2982.1957 1982.6105 11261.439 - 4470 300.28387 102.89839 -3429.9464 -2983.2968 2017.0716 11261.634 - 4480 297.05808 102.8191 -3427.3034 -2985.4521 2072.7002 11261.844 - 4490 293.469 102.75012 -3425.004 -2988.4911 2119.8915 11262.071 - 4500 290.78158 102.67514 -3422.5048 -2989.9892 2156.2447 11262.315 - 4510 290.73617 102.65235 -3421.7448 -2989.2968 2153.3212 11262.579 - 4520 294.32778 102.7206 -3424.0201 -2986.2299 2096.3418 11262.861 - 4530 299.91273 102.8312 -3427.7068 -2981.6093 2014.2303 11263.16 - 4540 304.60313 102.95974 -3431.9914 -2978.9174 1929.6241 11263.475 - 4550 307.28106 103.02595 -3434.1984 -2977.1411 1880.6462 11263.803 - 4560 308.27577 103.06639 -3435.5465 -2977.0096 1850.8298 11264.144 - 4570 307.99922 103.0479 -3434.9301 -2976.8046 1850.949 11264.496 - 4580 306.06231 103.00796 -3433.5987 -2978.3542 1866.6241 11264.861 - 4590 302.26958 102.96323 -3432.1076 -2982.5045 1891.8599 11265.238 - 4600 297.70252 102.91845 -3430.615 -2987.8051 1920.8347 11265.627 - 4610 294.21609 102.84295 -3428.0984 -2990.4743 1958.4108 11266.031 - 4620 293.29941 102.83043 -3427.6811 -2991.4205 1962.7033 11266.45 - 4630 294.36308 102.85615 -3428.5383 -2990.6956 1946.4919 11266.883 - 4640 294.8602 102.8337 -3427.7901 -2989.2079 1951.4946 11267.332 - 4650 293.9871 102.8099 -3426.9968 -2989.7133 1960.3116 11267.795 - 4660 294.1184 102.79348 -3426.4492 -2988.9704 1959.5612 11268.272 - 4670 298.06081 102.84732 -3428.2439 -2984.901 1916.7232 11268.765 - 4680 304.46101 102.93099 -3431.0331 -2978.1704 1855.1156 11269.271 - 4690 307.80166 102.97961 -3432.6537 -2974.8221 1822.2179 11269.79 - 4700 303.5284 102.91166 -3430.3888 -2978.9133 1867.2507 11270.32 - 4710 292.93985 102.75505 -3425.1682 -2989.4424 1972.8779 11270.863 - 4720 282.80864 102.56624 -3418.8747 -2998.2183 2088.2251 11271.421 - 4730 279.54492 102.50596 -3416.8654 -3001.0635 2121.2165 11271.997 - 4740 283.59197 102.60055 -3420.0185 -2998.1969 2055.2536 11272.592 - 4750 290.50915 102.72332 -3424.1105 -2992.0002 1958.2023 11273.205 - 4760 295.55717 102.82938 -3427.6461 -2988.0273 1869.7491 11273.832 - 4770 297.10237 102.83836 -3427.9452 -2986.028 1835.656 11274.473 - 4780 295.64549 102.80534 -3426.8448 -2987.0945 1835.3742 11275.127 - 4790 293.06236 102.79851 -3426.6171 -2990.709 1834.9943 11275.793 - 4800 291.67229 102.80203 -3426.7342 -2992.8938 1830.608 11276.471 - 4810 292.01249 102.83596 -3427.8653 -2993.5189 1808.283 11277.163 - 4820 292.63447 102.82289 -3427.4297 -2992.1581 1800.5145 11277.866 - 4830 292.30669 102.78737 -3426.2456 -2991.4616 1800.4025 11278.582 - 4840 291.10859 102.82136 -3427.3785 -2994.3766 1772.8694 11279.31 - 4850 289.34267 102.79533 -3426.5111 -2996.1358 1770.4823 11280.049 - 4860 287.57191 102.72187 -3424.0623 -2996.3208 1790.1216 11280.801 - 4870 287.06384 102.66375 -3422.125 -2995.1393 1805.8897 11281.564 - 4880 288.69681 102.68168 -3422.7227 -2993.3081 1789.6338 11282.34 - 4890 292.42718 102.73555 -3424.5185 -2989.5552 1753.75 11283.129 - 4900 297.00112 102.8024 -3426.7467 -2984.98 1710.2077 11283.928 - 4910 299.55415 102.84221 -3428.0736 -2982.5095 1682.9696 11284.738 - 4920 297.87217 102.84879 -3428.2929 -2985.2306 1681.9995 11285.557 - 4930 292.6425 102.81295 -3427.0984 -2991.8148 1707.0819 11286.386 - 4940 287.7722 102.74708 -3424.9028 -2996.8635 1738.7366 11287.225 - 4950 287.31659 102.75275 -3425.0917 -2997.73 1724.3394 11288.076 - 4960 291.10982 102.79172 -3426.3908 -2993.387 1676.1274 11288.937 - 4970 296.42623 102.90141 -3430.0471 -2989.1356 1588.711 11289.809 - 4980 300.98261 102.9245 -3430.8166 -2983.1278 1536.4361 11290.688 - 4990 302.86292 102.95 -3431.6667 -2981.1811 1494.6098 11291.574 - 5000 301.01123 102.91432 -3430.4774 -2982.746 1494.0971 11292.466 - 5010 296.3546 102.83968 -3427.9892 -2987.1842 1523.3469 11293.363 - 5020 291.32993 102.76736 -3425.5787 -2992.2475 1558.5855 11294.268 - 5030 287.69938 102.73615 -3424.5384 -2996.6074 1575.914 11295.18 - 5040 286.37909 102.74418 -3424.806 -2998.8388 1570.0103 11296.1 - 5050 287.48476 102.72615 -3424.2048 -2996.593 1564.5802 11297.029 - 5060 290.3183 102.75806 -3425.2688 -2993.4423 1529.9966 11297.966 - 5070 294.11349 102.79285 -3426.4284 -2988.9568 1487.0044 11298.91 - 5080 297.77497 102.84136 -3428.0454 -2985.1277 1435.831 11299.861 - 5090 300.40045 102.8819 -3429.3967 -2982.5738 1389.072 11300.816 - 5100 302.29794 102.91521 -3430.5071 -2980.8618 1349.4016 11301.776 - 5110 303.40011 102.9719 -3432.3968 -2981.1121 1308.2458 11302.739 - 5120 302.19662 102.91048 -3430.3492 -2980.8547 1327.3455 11303.704 - 5130 297.41517 102.83769 -3427.923 -2985.5405 1366.9695 11304.672 - 5140 290.27364 102.72099 -3424.0328 -2992.2728 1433.4583 11305.644 - 5150 283.45449 102.59355 -3419.7851 -2998.168 1501.5951 11306.621 - 5160 279.72588 102.52516 -3417.5055 -3001.4345 1531.1183 11307.606 - 5170 280.8935 102.56302 -3418.7674 -3000.9596 1495.9459 11308.598 - 5180 286.18395 102.64008 -3421.3359 -2995.659 1426.1385 11309.598 - 5190 292.92078 102.75493 -3425.1643 -2989.4669 1335.2876 11310.603 - 5200 298.81333 102.86878 -3428.9592 -2984.497 1252.9118 11311.612 - 5210 302.19486 102.95214 -3431.7379 -2982.2459 1198.8874 11312.623 - 5220 302.04623 102.96964 -3432.3214 -2983.0505 1190.8011 11313.634 - 5230 297.93396 102.90274 -3430.0914 -2986.9373 1232.9583 11314.645 - 5240 290.98403 102.78856 -3426.2852 -2993.4685 1301.479 11315.657 - 5250 284.39054 102.69177 -3423.0591 -3000.0497 1356.3123 11316.672 - 5260 281.67736 102.61888 -3420.6293 -3001.6556 1380.6026 11317.692 - 5270 283.36341 102.65257 -3421.7522 -3000.2706 1341.3772 11318.717 - 5280 286.49224 102.68058 -3422.6861 -2996.5506 1296.2935 11319.746 - 5290 288.19121 102.67876 -3422.6252 -2993.9626 1269.3613 11320.778 - 5300 287.74054 102.65984 -3421.9947 -2994.0024 1263.3522 11321.814 - 5310 285.29287 102.59467 -3419.8224 -2995.4708 1288.6886 11322.851 - 5320 281.8684 102.50672 -3416.8907 -2997.6328 1330.3712 11323.892 - 5330 278.91383 102.4811 -3416.0368 -3001.1736 1342.9266 11324.937 - 5340 278.10707 102.49214 -3416.4046 -3002.7414 1324.0789 11325.987 - 5350 280.36091 102.51033 -3417.0109 -2999.9953 1279.9147 11327.041 - 5360 285.2526 102.60024 -3420.008 -2995.7164 1188.3109 11328.099 - 5370 292.09667 102.73968 -3424.656 -2990.1844 1067.798 11329.158 - 5380 299.12795 102.84264 -3428.0879 -2983.1578 967.5204 11330.215 - 5390 302.39757 102.95118 -3431.7059 -2981.9124 888.62976 11331.268 - 5400 299.8741 102.91567 -3430.5222 -2984.4822 897.5041 11332.317 - 5410 293.89376 102.83519 -3427.8397 -2990.695 944.88527 11333.36 - 5420 288.95625 102.7274 -3424.2466 -2994.4461 1003.9084 11334.399 - 5430 288.06458 102.70911 -3423.637 -2995.1628 1013.5394 11335.436 - 5440 289.82962 102.74321 -3424.7738 -2993.6742 987.9462 11336.47 - 5450 290.72452 102.76396 -3425.4653 -2993.0346 963.20077 11337.502 - 5460 289.85167 102.73395 -3424.4652 -2993.3328 961.55195 11338.531 - 5470 288.28697 102.68943 -3422.9811 -2994.1761 969.60931 11339.556 - 5480 286.89076 102.69878 -3423.2925 -2996.5643 959.3759 11340.578 - 5490 285.84108 102.63047 -3421.0158 -2995.8489 980.59548 11341.597 - 5500 285.30311 102.63307 -3421.1025 -2996.7357 972.31953 11342.614 - 5510 285.5978 102.69969 -3423.3229 -2998.5178 934.49865 11343.628 - 5520 285.83015 102.69034 -3423.0113 -2997.8606 923.74229 11344.638 - 5530 285.16401 102.66322 -3422.1072 -2997.9474 921.17259 11345.645 - 5540 284.35771 102.64574 -3421.5248 -2998.5642 914.79937 11346.648 - 5550 284.63863 102.68039 -3422.6798 -2999.3014 886.14589 11347.647 - 5560 285.89293 102.67851 -3422.617 -2997.3729 868.76187 11348.643 - 5570 287.55492 102.66703 -3422.2343 -2994.5182 852.01715 11349.633 - 5580 289.60524 102.68511 -3422.8369 -2992.0711 820.94773 11350.618 - 5590 291.86661 102.68268 -3422.7559 -2988.6264 796.75698 11351.598 - 5600 293.4497 102.69343 -3423.1142 -2986.63 771.40934 11352.571 - 5610 293.34834 102.70217 -3423.4058 -2987.0724 756.38235 11353.537 - 5620 291.35867 102.6899 -3422.9966 -2989.6226 761.98451 11354.495 - 5630 287.83065 102.66993 -3422.331 -2994.2048 782.12425 11355.447 - 5640 283.71021 102.54628 -3418.2095 -2996.2121 848.22593 11356.392 - 5650 281.01145 102.4799 -3415.9967 -2998.0135 887.4702 11357.332 - 5660 281.24007 102.46201 -3415.4004 -2997.0771 894.8733 11358.268 - 5670 284.02025 102.52634 -3417.5447 -2995.0861 857.57579 11359.2 - 5680 287.7393 102.605 -3420.1665 -2992.1761 809.58153 11360.128 - 5690 291.07227 102.654 -3421.7998 -2988.8519 775.82663 11361.049 - 5700 292.90437 102.65636 -3421.8788 -2986.2057 767.4126 11361.964 - 5710 292.44841 102.63562 -3421.1873 -2986.1925 776.33599 11362.871 - 5720 290.38941 102.59428 -3419.8093 -2987.877 795.96609 11363.772 - 5730 288.8309 102.57242 -3419.0806 -2989.4665 800.49603 11364.666 - 5740 289.30518 102.56581 -3418.8602 -2988.5407 785.75288 11365.554 - 5750 291.27561 102.61351 -3420.4502 -2987.1998 739.10104 11366.435 - 5760 293.11126 102.63542 -3421.1806 -2985.1998 700.78574 11367.308 - 5770 293.76552 102.59585 -3419.8618 -2982.9079 691.71833 11368.174 - 5780 293.98517 102.62851 -3420.9504 -2983.6698 660.49815 11369.03 - 5790 294.79738 102.65046 -3421.6821 -2983.1933 637.45826 11369.877 - 5800 295.75086 102.65482 -3421.8274 -2981.9204 624.86971 11370.715 - 5810 296.29947 102.68056 -3422.6852 -2981.9622 606.68137 11371.542 - 5820 296.29036 102.69782 -3423.2607 -2982.5513 593.6429 11372.359 - 5830 294.69545 102.66712 -3422.2372 -2983.9001 603.20791 11373.165 - 5840 290.56056 102.59769 -3419.9231 -2987.7363 632.75059 11373.961 - 5850 285.00457 102.52634 -3417.5447 -2993.622 663.79093 11374.748 - 5860 280.23316 102.47882 -3415.9606 -2999.1351 677.95088 11375.525 - 5870 277.90143 102.46456 -3415.4855 -3002.1281 665.83711 11376.295 - 5880 278.54267 102.45614 -3415.2046 -3000.8935 639.38273 11377.057 - 5890 281.52596 102.47543 -3415.8477 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305.28094 112.56615 -3418.8716 -2964.7893 -94.2179 11340.084 + 9270 302.91079 112.51217 -3417.0724 -2966.5155 -63.846936 11340.893 + 9280 297.44503 112.42611 -3414.2037 -2971.7768 10.963101 11341.7 + 9290 289.61498 112.30066 -3410.022 -2979.2416 124.10785 11342.509 + 9300 280.67249 112.20401 -3406.8005 -2989.3214 234.83036 11343.32 + 9310 272.96168 112.12012 -3404.0039 -2997.994 326.4095 11344.136 + 9320 269.3507 112.09667 -3403.2222 -3002.5834 355.32865 11344.958 + 9330 270.67998 112.16748 -3405.5826 -3002.9667 303.79862 11345.787 + 9340 274.2089 112.18408 -3406.1362 -2998.2712 250.76017 11346.623 + 9350 277.36176 112.22981 -3407.6604 -2995.1058 186.80097 11347.463 + 9360 280.24475 112.26306 -3408.7688 -2991.9259 130.92224 11348.307 + 9370 284.24341 112.34255 -3411.4183 -2988.6278 55.455202 11349.154 + 9380 288.70811 112.42198 -3414.0659 -2984.6345 -13.589289 11350.002 + 9390 290.91585 112.48333 -3416.111 -2983.3957 -49.55133 11350.851 + 9400 289.42707 112.48282 -3416.0941 -2985.5933 -28.179186 11351.699 + 9410 285.61854 112.41981 -3413.9937 -2989.1578 34.413115 11352.548 + 9420 282.26883 112.36048 -3412.016 -2992.1625 86.438158 11353.397 + 9430 281.11902 112.3301 -3411.0033 -2992.8601 103.34353 11354.248 + 9440 281.58792 112.23988 -3407.9961 -2989.1554 126.40651 11355.101 + 9450 281.58545 112.17727 -3405.9089 -2987.0719 142.0187 11355.958 + 9460 279.76031 112.10388 -3403.4628 -2987.3405 175.6611 11356.817 + 9470 277.11445 112.07592 -3402.5305 -2990.3438 195.66591 11357.681 + 9480 276.24296 112.04597 -3401.5324 -2990.642 198.1981 11358.548 + 9490 279.18678 112.10317 -3403.4391 -2988.1699 131.96405 11359.419 + 9500 285.62232 112.22262 -3407.4208 -2982.5793 10.204022 11360.293 + 9510 292.92138 112.3565 -3411.8834 -2976.185 -123.66568 11361.168 + 9520 298.23784 112.46912 -3415.6372 -2972.031 -228.96731 11362.04 + 9530 300.44065 112.50596 -3416.8654 -2969.9827 -274.29938 11362.909 + 9540 300.1625 112.49335 -3416.4449 -2969.976 -274.83813 11363.774 + 9550 298.28409 112.46184 -3415.3945 -2971.7195 -250.45164 11364.633 + 9560 294.90643 112.39352 -3413.1173 -2974.4663 -199.16543 11365.488 + 9570 290.40096 112.35764 -3411.9212 -2979.9718 -153.13997 11366.34 + 9580 286.29201 112.28111 -3409.3702 -2983.5326 -96.522516 11367.19 + 9590 284.43019 112.24597 -3408.199 -2985.1307 -75.265393 11368.037 + 9600 285.51121 112.27581 -3409.1935 -2984.5173 -102.42078 11368.884 + 9610 288.45354 112.34055 -3411.3518 -2982.299 -156.37938 11369.729 + 9620 291.32182 112.36459 -3412.1531 -2978.834 -190.69292 11370.572 + 9630 292.39753 112.34679 -3411.5598 -2976.6406 -191.05473 11371.411 + 9640 290.87259 112.30526 -3410.1755 -2977.5245 -160.91219 11372.247 + 9650 287.48488 112.2523 -3408.4099 -2980.7979 -115.67801 11373.081 + 9660 284.41335 112.17697 -3405.899 -2982.8557 -70.471247 11373.913 + 9670 282.82188 112.12245 -3404.0816 -2983.4055 -50.822758 11374.744 + 9680 281.77842 112.0967 -3403.2233 -2984.0993 -52.622951 11375.574 + 9690 280.6217 112.08879 -3402.9598 -2985.5563 -63.071851 11376.404 + 9700 280.01648 112.12156 -3404.052 -2987.5487 -91.259523 11377.233 + 9710 280.63233 112.14306 -3404.7687 -2987.3494 -118.33614 11378.06 + 9720 281.49434 112.20016 -3406.672 -2987.9705 -153.2615 11378.886 + 9730 280.71403 112.17063 -3405.6877 -2988.1468 -136.13915 11379.709 + 9740 277.5257 112.10088 -3403.3627 -2990.5643 -84.219794 11380.53 + 9750 273.74903 112.0686 -3402.2867 -2995.1057 -47.262096 11381.349 + 9760 272.67467 112.06158 -3402.0527 -2996.4698 -49.270034 11382.169 + 9770 275.6271 112.12555 -3404.1849 -2994.2105 -119.5902 11382.987 + 9780 281.13705 112.2005 -3406.6835 -2988.5134 -221.11487 11383.804 + 9790 286.56255 112.26217 -3408.7391 -2982.499 -317.76211 11384.616 + 9800 289.42587 112.30862 -3410.2875 -2979.7884 -383.72706 11385.424 + 9810 288.5641 112.31641 -3410.5471 -2981.3299 -398.67032 11386.224 + 9820 285.09817 112.22935 -3407.6449 -2983.583 -349.83673 11387.017 + 9830 281.59835 112.18914 -3406.3045 -2987.4483 -315.26173 11387.804 + 9840 280.34136 112.17445 -3405.8149 -2988.8283 -309.04836 11388.586 + 9850 282.1127 112.15105 -3405.0351 -2985.4139 -326.8267 11389.361 + 9860 285.987 112.19812 -3406.604 -2981.22 -392.3815 11390.131 + 9870 290.07281 112.22891 -3407.6304 -2976.1691 -455.73 11390.894 + 9880 292.98661 112.26374 -3408.7915 -2972.9961 -509.79706 11391.648 + 9890 293.4771 112.31718 -3410.5726 -2974.0477 -548.94532 11392.394 + 9900 291.01583 112.25031 -3408.3435 -2975.4795 -514.96551 11393.129 + 9910 288.3146 102.21877 -3407.2925 -2978.4464 -552.6703 11393.854 + 9920 289.81888 102.2633 -3408.7767 -2977.6931 -595.04901 11394.569 + 9930 295.20081 102.38658 -3412.8859 -2973.797 -695.95493 11395.273 + 9940 301.57118 102.49325 -3416.4418 -2967.8775 -794.95454 11395.964 + 9950 305.76964 102.57072 -3419.024 -2964.2148 -862.85164 11396.64 + 9960 306.04627 102.5489 -3418.2967 -2963.076 -860.0359 11397.301 + 9970 302.3909 102.50659 -3416.8863 -2967.1028 -818.623 11397.945 + 9980 296.77037 102.38306 -3412.7686 -2971.3451 -733.14902 11398.574 + 9990 292.19734 102.29924 -3409.9746 -2975.3532 -674.286 11399.189 + 10000 290.66211 102.28541 -3409.5137 -2977.1759 -667.48493 11399.792 +Loop time of 2.5027 on 1 procs for 10000 steps with 500 atoms -Performance: 318.430 ns/day, 0.075 hours/ns, 3685.535 timesteps/s -100.0% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 345.227 ns/day, 0.070 hours/ns, 3995.683 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 | 2.2212 | 2.2212 | 2.2212 | 0.0 | 81.86 -Bond | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.02 -Neigh | 0.014514 | 0.014514 | 0.014514 | 0.0 | 0.53 -Comm | 0.077392 | 0.077392 | 0.077392 | 0.0 | 2.85 -Output | 0.0084445 | 0.0084445 | 0.0084445 | 0.0 | 0.31 -Modify | 0.29973 | 0.29973 | 0.29973 | 0.0 | 11.05 -Other | | 0.09141 | | | 3.37 +Pair | 2.0312 | 2.0312 | 2.0312 | 0.0 | 81.16 +Bond | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.03 +Neigh | 0.013799 | 0.013799 | 0.013799 | 0.0 | 0.55 +Comm | 0.073534 | 0.073534 | 0.073534 | 0.0 | 2.94 +Output | 0.0074136 | 0.0074136 | 0.0074136 | 0.0 | 0.30 +Modify | 0.23759 | 0.23759 | 0.23759 | 0.0 | 9.49 +Other | | 0.1385 | | | 5.53 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/misc/grem/lj-temper/3/log.lammps.3 b/examples/USER/misc/grem/lj-temper/3/log.lammps.3 index f527308082..4d4060558f 100644 --- a/examples/USER/misc/grem/lj-temper/3/log.lammps.3 +++ b/examples/USER/misc/grem/lj-temper/3/log.lammps.3 @@ -23,16 +23,14 @@ fix fxnpt all npt temp 300 300 1000.0 iso 0 ${press} 10000.0 fix fxnpt all npt temp 300 300 1000.0 iso 0 0 10000.0 fix fxgREM all grem ${lambda} -.03 -30000 fxnpt fix fxgREM all grem 930 -.03 -30000 fxnpt -thermo_modify press fxgREM_press thermo 10 thermo_style custom step temp f_fxgREM pe etotal press vol -WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:705) +thermo_modify press fxgREM_press timestep 1.0 - -temper/grem 10000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker} -temper/grem 10000 100 930 fxgREM fxnpt 10294 98392 +temper/grem 10000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker} +temper/grem 10000 100 930 fxgREM fxnpt 10294 98392 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -47,1022 +45,1022 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 5.726 | 5.726 | 5.726 Mbytes Step Temp f_fxgREM PotEng TotEng Press Volume - 0 290.839 130.69094 -3356.3647 -2923.7637 984.84519 11488.157 - 10 298.49016 130.86737 -3362.2456 -2918.2641 859.03195 11488.157 - 20 305.83037 130.96693 -3365.5642 -2910.6647 767.08539 11488.154 - 30 310.23182 131.06065 -3368.6884 -2907.2421 702.03461 11488.147 - 40 310.27284 131.0497 -3368.3232 -2906.8159 710.83789 11488.133 - 50 306.53667 130.92563 -3364.1878 -2908.2377 791.89147 11488.113 - 60 301.05575 130.86235 -3362.0784 -2914.2808 863.90359 11488.089 - 70 295.62185 130.74887 -3358.2958 -2918.5807 955.29537 11488.062 - 80 291.00386 130.62365 -3354.1217 -2921.2755 1042.3776 11488.035 - 90 287.64085 130.55052 -3351.684 -2923.84 1097.142 11488.009 - 100 285.69508 130.52063 -3350.6878 -2925.738 1122.7009 11487.986 - 110 285.01446 130.47978 -3349.3259 -2925.3885 1140.7237 11487.966 - 120 285.5602 130.50213 -3350.0709 -2925.3218 1121.9272 11487.95 - 130 287.3227 130.55196 -3351.7321 -2924.3613 1078.8905 11487.937 - 140 290.25957 130.63244 -3354.4147 -2922.6756 1011.0918 11487.926 - 150 294.42021 130.70913 -3356.9709 -2919.0432 934.87446 11487.916 - 160 299.06616 130.7992 -3359.9734 -2915.1351 851.34367 11487.905 - 170 302.27193 130.85741 -3361.9138 -2912.3072 789.33919 11487.892 - 180 303.13784 130.86602 -3362.2007 -2911.3062 761.6671 11487.874 - 190 302.80628 130.87507 -3362.5024 -2912.101 742.62168 11487.852 - 200 303.33832 130.87333 -3362.4442 -2911.2515 726.73054 11487.825 - 210 305.5023 130.89943 -3363.3144 -2908.9029 697.09488 11487.792 - 220 307.85065 130.92123 -3364.0411 -2906.1366 675.71467 11487.753 - 230 308.22104 130.93218 -3364.406 -2905.9506 678.93554 11487.707 - 240 305.74564 130.91929 -3363.9764 -2909.2029 715.50833 11487.654 - 250 301.78413 130.84598 -3361.5326 -2912.6516 789.926 11487.596 - 260 298.46788 130.79715 -3359.9048 -2915.9565 854.17252 11487.534 - 270 296.63349 130.7376 -3357.92 -2916.7002 912.09491 11487.469 - 280 295.89932 130.72322 -3357.4406 -2917.3128 941.95332 11487.402 - 290 295.70212 130.70344 -3356.7815 -2916.947 964.94856 11487.335 - 300 296.08102 130.69483 -3356.4942 -2916.0962 974.27334 11487.267 - 310 297.44455 130.7448 -3358.1599 -2915.7337 951.08633 11487.199 - 320 299.60732 130.81428 -3360.4761 -2914.833 915.15603 11487.13 - 330 301.41392 130.84528 -3361.5094 -2913.179 897.08035 11487.059 - 340 301.95602 130.87141 -3362.3802 -2913.2435 891.06998 11486.987 - 350 301.04313 130.87719 -3362.573 -2914.7942 904.78482 11486.912 - 360 298.75171 130.86396 -3362.1319 -2917.7614 934.76627 11486.836 - 370 295.31919 130.80085 -3360.0283 -2920.7634 987.67425 11486.758 - 380 292.01147 130.74417 -3358.1391 -2923.7942 1031.2001 11486.68 - 390 291.02267 130.76412 -3358.8039 -2925.9297 1024.0815 11486.604 - 400 293.47704 130.83929 -3361.3097 -2924.7849 969.9053 11486.528 - 410 298.04072 130.90419 -3363.4731 -2920.1601 903.14814 11486.453 - 420 302.65763 130.9386 -3364.6201 -2914.4398 849.33045 11486.375 - 430 305.58577 130.94802 -3364.9342 -2910.3985 820.13126 11486.295 - 440 306.15192 130.96265 -3365.4217 -2910.0439 810.7823 11486.211 - 450 304.70394 130.95 -3365.0002 -2911.7761 830.58766 11486.122 - 460 302.72281 130.89534 -3363.178 -2912.9008 874.17079 11486.031 - 470 301.565 130.87256 -3362.4188 -2913.8637 902.79464 11485.936 - 480 301.09466 130.88295 -3362.7649 -2914.9094 913.9778 11485.84 - 490 300.36785 130.88439 -3362.8128 -2916.0384 926.13703 11485.742 - 500 299.4194 130.85387 -3361.7955 -2916.4318 948.66799 11485.642 - 510 299.01319 130.85365 -3361.7883 -2917.0289 955.14057 11485.542 - 520 299.3401 130.84795 -3361.5982 -2916.3525 959.20516 11485.441 - 530 299.80119 130.82122 -3360.7075 -2914.7759 971.16455 11485.339 - 540 299.83338 130.81373 -3360.4575 -2914.4781 978.94518 11485.237 - 550 299.4037 130.80908 -3360.3026 -2914.9623 989.89384 11485.134 - 560 298.26531 130.81036 -3360.3454 -2916.6984 1001.8236 11485.031 - 570 296.7951 130.74597 -3358.1989 -2916.7387 1037.6409 11484.928 - 580 296.86944 130.75106 -3358.3685 -2916.7977 1034.2404 11484.827 - 590 299.99401 130.76813 -3358.9377 -2912.7193 1004.885 11484.726 - 600 305.29691 130.90657 -3363.5524 -2909.4464 911.47456 11484.625 - 610 310.53262 131.03199 -3367.7329 -2905.8391 821.65603 11484.522 - 620 313.26727 131.11668 -3370.5559 -2904.5946 762.14083 11484.415 - 630 312.85585 131.1203 -3370.6767 -2905.3274 754.15703 11484.303 - 640 311.07096 131.06565 -3368.8551 -2906.1606 780.83515 11484.185 - 650 309.45998 131.02234 -3367.4112 -2907.1129 807.30631 11484.062 - 660 307.97753 131.01314 -3367.1047 -2909.0115 823.3451 11483.936 - 670 306.45975 130.95203 -3365.0678 -2909.2321 861.45621 11483.805 - 680 305.20067 130.95516 -3365.1719 -2911.2091 873.05078 11483.671 - 690 304.53788 130.9068 -3363.5599 -2910.5829 899.98497 11483.534 - 700 303.76824 130.89976 -3363.3253 -2911.493 909.05371 11483.395 - 710 302.08413 130.82356 -3360.7855 -2911.4582 948.31081 11483.254 - 720 299.94321 130.81746 -3360.5821 -2914.4393 963.41938 11483.112 - 730 298.41328 130.79559 -3359.8529 -2915.9857 981.11558 11482.97 - 740 298.24134 130.78445 -3359.4815 -2915.8701 988.12721 11482.827 - 750 299.35763 130.83783 -3361.261 -2915.9892 965.29024 11482.684 - 760 300.68466 130.88347 -3362.7823 -2915.5367 947.90024 11482.54 - 770 300.46889 130.91881 -3363.9604 -2917.0357 943.87193 11482.395 - 780 298.60969 130.84715 -3361.5716 -2917.4123 990.1569 11482.25 - 790 296.34564 130.80308 -3360.1027 -2919.3111 1027.5387 11482.104 - 800 294.51417 130.78329 -3359.4431 -2921.3756 1052.3277 11481.959 - 810 292.88964 130.75567 -3358.5224 -2922.8713 1078.1561 11481.815 - 820 291.00259 130.68345 -3356.1148 -2923.2705 1121.1449 11481.674 - 830 289.35715 130.65539 -3355.1797 -2924.7829 1144.1269 11481.535 - 840 288.98728 130.64016 -3354.6719 -2924.8252 1150.3025 11481.399 - 850 290.93491 130.73708 -3357.9026 -2925.159 1093.7988 11481.268 - 860 295.66458 130.80129 -3360.0429 -2920.2643 1027.9014 11481.138 - 870 302.5264 130.93467 -3364.4891 -2914.504 919.19283 11481.009 - 880 309.52977 131.07094 -3369.0313 -2908.6292 808.09863 11480.879 - 890 314.79857 131.22892 -3374.2973 -2906.0583 704.31874 11480.744 - 900 317.06683 131.29681 -3376.5605 -2904.9476 661.60484 11480.603 - 910 315.46623 131.26165 -3375.3882 -2906.1561 691.77007 11480.454 - 920 309.86806 131.12874 -3370.9581 -2910.0529 791.6642 11480.299 - 930 301.86853 130.97293 -3365.7644 -2916.7579 921.09832 11480.139 - 940 293.87732 130.75829 -3358.6098 -2921.4896 1079.68 11479.978 - 950 287.08521 130.63024 -3354.3413 -2927.3238 1200.1694 11479.819 - 960 281.87799 130.53697 -3351.2325 -2931.9603 1294.209 11479.664 - 970 278.97756 130.50825 -3350.2749 -2935.317 1341.2482 11479.516 - 980 279.5637 130.51545 -3350.5149 -2934.6851 1342.1048 11479.376 - 990 285.08084 130.59476 -3353.1586 -2929.1224 1274.3182 11479.244 - 1000 295.23442 130.78403 -3359.4678 -2920.3289 1130.1663 11479.118 - 1010 306.39662 131.00504 -3366.8348 -2911.093 967.68997 11478.994 - 1020 313.99268 131.17269 -3372.4229 -2905.3825 851.6171 11478.87 - 1030 316.09081 131.17397 -3372.4657 -2902.3045 841.51848 11478.742 - 1040 313.79676 131.11716 -3370.5719 -2903.823 890.87982 11478.611 - 1050 309.25763 131.03639 -3367.8795 -2907.8822 970.38998 11478.476 - 1060 304.39064 130.9296 -3364.3202 -2911.5621 1064.6537 11478.34 - 1070 300.46253 130.88855 -3362.9515 -2916.0363 1127.5955 11478.205 - 1080 297.4991 130.81897 -3360.6323 -2918.125 1190.1381 11478.073 - 1090 295.54632 130.78088 -3359.3627 -2919.76 1226.4104 11477.944 - 1100 295.40528 130.78588 -3359.5295 -2920.1365 1225.8241 11477.82 - 1110 297.95408 130.85115 -3361.7049 -2918.5208 1179.9186 11477.701 - 1120 302.00232 130.9575 -3365.2501 -2916.0445 1106.2888 11477.585 - 1130 304.60024 131.02776 -3367.5921 -2914.5223 1054.0113 11477.471 - 1140 303.80623 131.0082 -3366.9401 -2915.0513 1057.9504 11477.358 - 1150 300.46145 130.90347 -3363.449 -2916.5353 1114.6016 11477.246 - 1160 296.94083 130.8387 -3361.29 -2919.613 1163.2882 11477.136 - 1170 294.37574 130.7611 -3358.7032 -2920.8416 1213.1564 11477.03 - 1180 292.71093 130.70489 -3356.8296 -2921.4443 1244.16 11476.928 - 1190 292.90482 130.70449 -3356.8165 -2921.1428 1233.8639 11476.831 - 1200 296.4057 130.74874 -3358.2915 -2917.4104 1179.0074 11476.739 - 1210 302.45194 130.92539 -3364.1797 -2914.3053 1051.7007 11476.651 - 1220 308.3282 131.03577 -3367.8591 -2909.2443 948.05242 11476.563 - 1230 311.66885 131.11256 -3370.4188 -2906.835 876.01422 11476.475 - 1240 311.46467 131.10841 -3370.2803 -2907.0002 863.24199 11476.383 - 1250 308.80936 131.07626 -3369.2086 -2909.8781 886.77918 11476.287 - 1260 305.85569 130.98704 -3366.2346 -2911.2974 943.83459 11476.19 - 1270 304.35502 130.97354 -3365.7847 -2913.0797 970.52383 11476.09 - 1280 303.96208 130.99745 -3366.5817 -2914.4612 979.17811 11475.99 - 1290 303.32656 130.98902 -3366.3007 -2915.1254 1001.2309 11475.889 - 1300 301.90051 130.93357 -3364.4524 -2915.3982 1045.0158 11475.788 - 1310 300.25344 130.85018 -3361.6726 -2915.0684 1099.3605 11475.688 - 1320 299.48263 130.84699 -3361.5664 -2916.1087 1116.2762 11475.59 - 1330 299.78757 130.84109 -3361.3697 -2915.4584 1125.3206 11475.494 - 1340 300.29823 130.88265 -3362.7551 -2916.0843 1111.0068 11475.4 - 1350 300.14288 130.89152 -3363.0508 -2916.611 1109.1968 11475.309 - 1360 298.8976 130.83568 -3361.1895 -2916.6019 1134.0889 11475.219 - 1370 296.68816 130.80841 -3360.2802 -2918.9791 1148.9757 11475.133 - 1380 294.36704 130.78293 -3359.4309 -2921.5823 1160.3318 11475.049 - 1390 292.94543 130.76316 -3358.7718 -2923.0377 1161.4309 11474.969 - 1400 292.85338 130.76531 -3358.8438 -2923.2466 1145.7741 11474.892 - 1410 293.5964 130.77579 -3359.1929 -2922.4905 1122.1411 11474.819 - 1420 294.92318 130.78177 -3359.3925 -2920.7166 1098.0158 11474.748 - 1430 297.41943 130.83024 -3361.008 -2918.6192 1054.1737 11474.68 - 1440 301.23374 130.86102 -3362.0338 -2913.9715 1013.665 11474.613 - 1450 305.13101 130.90918 -3363.6393 -2909.7801 971.1321 11474.546 - 1460 307.22712 130.96576 -3365.5255 -2908.5484 940.91479 11474.478 - 1470 306.96483 131.00001 -3366.6671 -2910.0802 938.28282 11474.409 - 1480 305.8449 130.98596 -3366.1988 -2911.2776 965.21391 11474.338 - 1490 305.6905 131.00263 -3366.7544 -2912.063 979.68016 11474.266 - 1500 306.57141 131.0317 -3367.7234 -2911.7217 985.8239 11474.193 - 1510 306.95952 131.05113 -3368.3709 -2911.7918 996.92016 11474.12 - 1520 305.73248 131.0509 -3368.3635 -2913.6096 1020.9622 11474.046 - 1530 303.03251 130.99439 -3366.4796 -2915.7417 1069.9531 11473.972 - 1540 300.15414 130.94623 -3364.8742 -2918.4176 1110.5634 11473.899 - 1550 298.85693 130.90522 -3363.5073 -2918.9802 1133.3862 11473.829 - 1560 300.13411 130.91829 -3363.9432 -2917.5164 1115.3449 11473.761 - 1570 303.22588 130.98259 -3366.0865 -2915.0609 1063.5551 11473.696 - 1580 305.89685 130.98743 -3366.2478 -2911.2494 1036.1185 11473.631 - 1590 306.23031 130.99796 -3366.5988 -2911.1044 1023.3143 11473.567 - 1600 303.60667 130.90752 -3363.5842 -2911.9923 1072.4781 11473.503 - 1610 299.03827 130.7833 -3359.4433 -2914.6466 1150.492 11473.441 - 1620 294.81902 130.65398 -3355.1326 -2916.6117 1232.6777 11473.381 - 1630 292.42753 130.63922 -3354.6405 -2919.6767 1260.0464 11473.326 - 1640 292.09794 130.67238 -3355.7459 -2921.2723 1249.4882 11473.276 - 1650 294.32074 130.71165 -3357.0549 -2919.2751 1213.4399 11473.232 - 1660 299.26386 130.81579 -3360.5264 -2915.3941 1130.2856 11473.192 - 1670 305.64564 130.96379 -3365.4596 -2910.8349 1020.3629 11473.154 - 1680 310.71597 131.07069 -3369.0229 -2906.8564 937.21672 11473.117 - 1690 311.98908 131.07991 -3369.3304 -2905.2703 920.65756 11473.077 - 1700 309.11038 131.04763 -3368.2542 -2908.4759 953.20403 11473.036 - 1710 303.97711 130.95966 -3365.3219 -2913.179 1028.6753 11472.993 - 1720 299.01252 130.89874 -3363.2915 -2918.533 1099.2208 11472.951 - 1730 295.30596 130.81496 -3360.4985 -2921.2533 1172.0109 11472.91 - 1740 293.43947 130.75915 -3358.6385 -2922.1695 1221.8909 11472.874 - 1750 293.66468 130.77555 -3359.185 -2922.381 1227.5034 11472.841 - 1760 295.6381 130.82202 -3360.7341 -2920.9949 1204.9035 11472.814 - 1770 298.29248 130.83443 -3361.1476 -2917.4601 1186.0364 11472.79 - 1780 300.34955 130.91017 -3363.6722 -2916.925 1142.091 11472.77 - 1790 301.23848 130.87638 -3362.546 -2914.4766 1145.5316 11472.753 - 1800 300.88534 130.82629 -3360.8762 -2913.3321 1162.6982 11472.739 - 1810 299.3665 130.80872 -3360.2907 -2915.0057 1175.2124 11472.728 - 1820 297.0091 130.74328 -3358.1093 -2916.3307 1211.1017 11472.72 - 1830 294.54143 130.72697 -3357.5657 -2919.4576 1229.0434 11472.716 - 1840 292.15559 130.71232 -3357.0772 -2922.5179 1245.6648 11472.718 - 1850 289.60023 130.65095 -3355.0317 -2924.2733 1278.8521 11472.724 - 1860 287.41209 130.61247 -3353.749 -2926.2453 1297.834 11472.737 - 1870 287.17473 130.58419 -3352.8065 -2925.6558 1299.5103 11472.755 - 1880 290.02881 130.62781 -3354.2603 -2922.8644 1253.6166 11472.781 - 1890 295.29776 130.73811 -3357.9371 -2918.7041 1166.405 11472.812 - 1900 300.76857 130.86426 -3362.1419 -2914.7714 1070.6864 11472.846 - 1910 304.49633 130.92492 -3364.1639 -2911.2487 1011.5525 11472.882 - 1920 305.80688 130.93859 -3364.6198 -2909.7552 989.40882 11472.918 - 1930 305.17371 130.94209 -3364.7364 -2910.8136 990.06786 11472.953 - 1940 303.71908 130.93745 -3364.5815 -2912.8224 1005.7524 11472.988 - 1950 302.77768 130.91517 -3363.8389 -2913.48 1031.2529 11473.023 - 1960 303.11865 130.90997 -3363.6657 -2912.7996 1046.2202 11473.058 - 1970 304.57575 130.92261 -3364.087 -2911.0537 1047.8698 11473.094 - 1980 306.11061 130.95654 -3365.2181 -2909.9018 1038.8875 11473.131 - 1990 306.46526 130.97145 -3365.715 -2909.8711 1041.5612 11473.168 - 2000 304.83747 130.88071 -3362.6904 -2909.2678 1092.4578 11473.205 - 2010 301.69967 130.87889 -3362.6298 -2913.8744 1113.1543 11473.244 - 2020 299.17067 130.79034 -3359.6779 -2914.6842 1158.6653 11473.286 - 2030 299.51037 130.82078 -3360.6926 -2915.1937 1139.5449 11473.33 - 2040 301.5266 130.87994 -3362.6648 -2914.1668 1097.7665 11473.377 - 2050 301.99504 130.905 -3363.5001 -2914.3053 1075.0203 11473.425 - 2060 300.14589 130.81785 -3360.5951 -2914.1509 1105.3148 11473.476 - 2070 298.71217 130.76247 -3358.7489 -2914.4372 1120.0045 11473.528 - 2080 299.91031 130.76625 -3358.8749 -2912.7811 1098.2526 11473.583 - 2090 302.49571 130.82068 -3360.6893 -2910.7498 1052.501 11473.639 - 2100 303.13383 130.83722 -3361.2408 -2910.3522 1036.1276 11473.697 - 2110 300.40954 130.77251 -3359.0836 -2912.2472 1074.772 11473.755 - 2120 296.14255 130.6542 -3355.1401 -2914.6505 1147.8792 11473.815 - 2130 293.09838 130.63075 -3354.3585 -2918.3968 1180.9798 11473.877 - 2140 292.64931 130.65767 -3355.2557 -2919.962 1180.1835 11473.944 - 2150 294.87742 130.70895 -3356.9652 -2918.3573 1153.1483 11474.014 - 2160 298.87969 130.83426 -3361.142 -2916.5811 1086.3718 11474.088 - 2170 303.45681 130.91954 -3363.9846 -2912.6156 1033.7983 11474.163 - 2180 307.56553 130.99976 -3366.6585 -2909.1781 990.98959 11474.239 - 2190 310.02966 131.05186 -3368.3953 -2907.2497 972.82046 11474.314 - 2200 310.28177 131.07278 -3369.0928 -2907.5722 980.56682 11474.389 - 2210 309.15718 131.06293 -3368.7644 -2908.9166 1006.5641 11474.462 - 2220 307.97358 131.05989 -3368.6629 -2910.5755 1024.0971 11474.535 - 2230 307.65448 131.06582 -3368.8606 -2911.2479 1024.9832 11474.608 - 2240 308.22298 131.04964 -3368.3214 -2909.8631 1020.8488 11474.681 - 2250 309.32404 131.09118 -3369.7059 -2909.6098 986.59867 11474.754 - 2260 310.15986 131.05666 -3368.5555 -2907.2162 982.17208 11474.826 - 2270 309.78841 131.04592 -3368.1974 -2907.4106 977.8515 11474.897 - 2280 307.7735 131.03083 -3367.6942 -2909.9045 988.82859 11474.967 - 2290 304.74577 131.01176 -3367.0585 -2913.7723 1011.7494 11475.037 - 2300 301.49445 130.9293 -3364.3099 -2915.8597 1063.6302 11475.107 - 2310 297.881 130.83192 -3361.0641 -2917.9887 1123.5945 11475.177 - 2320 293.52211 130.74771 -3358.2571 -2921.6652 1178.8746 11475.251 - 2330 289.25398 130.6613 -3355.3767 -2925.1334 1226.0102 11475.328 - 2340 287.50158 130.61982 -3353.9941 -2926.3572 1232.5305 11475.411 - 2350 290.18977 130.67254 -3355.7512 -2924.1159 1170.373 11475.498 - 2360 296.3715 130.78931 -3359.6436 -2918.8135 1059.5134 11475.589 - 2370 302.48158 130.90474 -3363.4915 -2913.5731 948.46876 11475.682 - 2380 305.55626 130.94929 -3364.9764 -2910.4847 886.94559 11475.774 - 2390 305.06472 130.93626 -3364.5418 -2910.7812 879.09835 11475.864 - 2400 302.32605 130.89524 -3363.1745 -2913.4874 907.35505 11475.951 - 2410 299.20708 130.84293 -3361.4311 -2916.3832 951.01425 11476.036 - 2420 297.203 130.8321 -3361.0701 -2919.0031 977.14432 11476.12 - 2430 296.73469 130.81561 -3360.5204 -2919.15 995.59356 11476.204 - 2440 297.75847 130.83601 -3361.2004 -2918.3072 985.33302 11476.288 - 2450 299.96908 130.95058 -3365.0194 -2918.8381 926.61563 11476.372 - 2460 302.42452 130.94371 -3364.7902 -2914.9567 909.0776 11476.455 - 2470 304.77245 130.9939 -3366.4635 -2913.1376 867.21631 11476.536 - 2480 307.33171 131.03635 -3367.8784 -2910.7458 825.89126 11476.614 - 2490 310.10497 131.1068 -3370.2266 -2908.9689 773.99407 11476.688 - 2500 312.1335 131.14702 -3371.5673 -2907.2924 742.53287 11476.757 - 2510 311.75944 131.10892 -3370.2973 -2906.5787 761.22104 11476.821 - 2520 307.90347 131.00295 -3366.7652 -2908.7821 832.81917 11476.879 - 2530 301.46283 130.88613 -3362.871 -2914.4679 930.00377 11476.934 - 2540 294.83614 130.73429 -3357.8096 -2919.2632 1045.9521 11476.987 - 2550 290.19621 130.63296 -3354.432 -2922.7871 1129.127 11477.042 - 2560 289.26187 130.63136 -3354.3786 -2924.1235 1145.2975 11477.1 - 2570 292.74168 130.72332 -3357.4441 -2922.013 1088.7908 11477.161 - 2580 299.59155 130.83356 -3361.1188 -2915.4991 996.07352 11477.224 - 2590 306.86704 131.01538 -3367.1794 -2910.7379 866.71492 11477.288 - 2600 311.48564 131.09435 -3369.8118 -2906.5005 791.38083 11477.348 - 2610 311.88958 131.14245 -3371.4149 -2907.5028 760.11838 11477.404 - 2620 307.76879 131.09448 -3369.8161 -2912.0333 804.62378 11477.454 - 2630 300.02705 130.89709 -3363.2363 -2916.9688 938.33211 11477.5 - 2640 291.53337 130.74048 -3358.016 -2924.3823 1066.858 11477.546 - 2650 285.66978 130.62737 -3354.2456 -2929.3335 1163.8022 11477.593 - 2660 283.71498 130.62171 -3354.0569 -2932.0524 1190.2961 11477.644 - 2670 285.16496 130.64659 -3354.8865 -2930.7252 1173.8826 11477.7 - 2680 289.69134 130.7589 -3358.6301 -2927.7362 1095.4316 11477.76 - 2690 296.39671 130.89793 -3363.2642 -2922.3966 987.49527 11477.823 - 2700 302.70772 130.98601 -3366.2003 -2915.9455 899.21254 11477.885 - 2710 306.21308 131.03133 -3367.7108 -2912.2421 845.88753 11477.946 - 2720 306.58537 131.05111 -3368.3704 -2912.3479 826.70805 11478.003 - 2730 304.81136 131.03699 -3367.8995 -2914.5157 840.01915 11478.057 - 2740 302.11262 130.95355 -3365.1182 -2915.7485 892.25035 11478.107 - 2750 299.17119 130.86547 -3362.1823 -2917.1878 951.82069 11478.155 - 2760 296.28047 130.84152 -3361.3839 -2920.6891 986.51058 11478.203 - 2770 294.10063 130.76827 -3358.9425 -2921.4901 1034.0667 11478.25 - 2780 293.35974 130.7585 -3358.6168 -2922.2664 1045.4332 11478.298 - 2790 294.3672 130.83411 -3361.1371 -2923.2882 1010.9302 11478.348 - 2800 296.91863 130.86872 -3362.2907 -2920.6467 980.94818 11478.398 - 2810 300.43642 130.93793 -3364.5978 -2917.7214 930.91934 11478.448 - 2820 303.75796 131.00341 -3366.7804 -2914.9635 884.46508 11478.497 - 2830 305.43691 130.99351 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2980 297.09445 130.84644 -3361.5481 -2919.6427 972.73706 11479.167 - 2990 297.66828 130.90179 -3363.3931 -2920.6341 964.95549 11479.2 - 3000 298.7181 130.89932 -3363.3108 -2918.9903 973.27979 11479.232 - 3010 299.0098 130.90971 -3363.657 -2918.9026 976.0124 11479.264 - 3020 298.28074 130.88048 -3362.6827 -2919.0127 994.62985 11479.296 - 3030 297.0716 130.8854 -3362.8465 -2920.975 997.39202 11479.327 - 3040 296.16681 130.8528 -3361.7601 -2921.2344 1006.5777 11479.359 - 3050 296.61863 130.86238 -3362.0793 -2920.8815 985.81032 11479.391 - 3060 298.88076 130.91903 -3363.9678 -2919.4053 932.8408 11479.423 - 3070 301.66578 130.95833 -3365.2777 -2916.5727 884.37906 11479.454 - 3080 302.52079 131.01129 -3367.0428 -2917.0661 844.62989 11479.483 - 3090 301.11032 130.92933 -3364.3109 -2916.4321 875.80483 11479.509 - 3100 299.63105 130.84997 -3361.6655 -2915.987 914.95416 11479.532 - 3110 299.42967 130.83902 -3361.3005 -2915.9216 929.04293 11479.554 - 3120 299.67316 130.89193 -3363.0643 -2917.3232 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8660 288.11582 121.63341 -3387.7802 -2959.2298 171.84686 11398.564 + 8670 282.94381 121.54279 -3384.7596 -2963.9021 250.73657 11398.527 + 8680 282.02821 121.52902 -3384.3005 -2964.805 255.33136 11398.494 + 8690 286.19312 121.55186 -3385.0619 -2959.3713 194.44745 11398.466 + 8700 293.03064 121.69406 -3389.802 -2953.9412 60.228584 11398.442 + 8710 299.53934 121.81456 -3393.8188 -2948.2767 -60.820475 11398.419 + 8720 304.061 121.87932 -3395.9774 -2943.7097 -134.22411 11398.396 + 8730 305.53422 121.89281 -3396.4269 -2941.9679 -148.26935 11398.369 + 8740 303.24325 121.85775 -3395.2583 -2944.207 -98.441056 11398.34 + 8750 298.01675 121.73411 -3391.1368 -2947.8595 18.078199 11398.31 + 8760 292.4167 121.64325 -3388.1083 -2953.1606 127.1258 11398.279 + 8770 288.7018 121.56681 -3385.5605 -2956.1384 211.38436 11398.251 + 8780 286.87925 121.5404 -3384.6799 -2957.9687 253.32335 11398.227 + 8790 285.60047 121.53166 -3384.3888 -2959.5797 276.29221 11398.208 + 8800 284.38203 121.5515 -3385.0501 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289.73668 121.61142 -3387.0474 -2956.086 184.38724 11398.478 + 8960 297.49232 121.73754 -3391.2513 -2948.754 63.139523 11398.527 + 8970 301.90764 121.77947 -3392.649 -2943.5843 10.003678 11398.577 + 8980 301.25088 121.7847 -3392.8234 -2944.7355 22.305957 11398.627 + 8990 297.22125 121.70917 -3390.3056 -2948.2115 99.477754 11398.678 + 9000 293.15104 121.64083 -3388.0276 -2951.9876 176.06272 11398.732 + 9010 291.39011 121.59061 -3386.3535 -2952.9328 224.34907 11398.788 + 9020 291.98975 121.59098 -3386.366 -2952.0534 230.33662 11398.849 + 9030 293.49771 121.61557 -3387.1858 -2950.6301 217.2585 11398.915 + 9040 294.31425 121.61969 -3387.3229 -2949.5528 215.48784 11398.985 + 9050 293.7006 121.61756 -3387.2519 -2950.3945 226.42499 11399.059 + 9060 292.28726 121.58916 -3386.3053 -2951.5501 252.28989 11399.138 + 9070 291.7129 121.568 -3385.5999 -2951.6991 265.29971 11399.221 + 9080 293.04446 121.59302 -3386.434 -2950.5526 242.03179 11399.31 + 9090 295.24417 121.65345 -3388.4485 -2949.2951 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121.49662 -3383.2207 -2949.9488 316.6004 11401.263 + 9250 291.2153 121.46745 -3382.2483 -2949.0876 327.441 11401.42 + 9260 291.54379 121.49683 -3383.2276 -2949.5784 309.86491 11401.584 + 9270 290.57005 121.43944 -3381.3148 -2949.1139 335.99199 11401.754 + 9280 288.23138 121.3968 -3379.8934 -2951.1711 370.00494 11401.931 + 9290 285.91423 121.38208 -3379.4025 -2954.1268 397.04401 11402.115 + 9300 284.90575 121.37911 -3379.3036 -2955.5278 411.30367 11402.307 + 9310 285.42822 121.37995 -3379.3318 -2954.7789 412.44678 11402.507 + 9320 286.82007 121.40428 -3380.1425 -2953.5194 395.69373 11402.715 + 9330 288.91408 121.46087 -3382.0289 -2952.2911 357.81461 11402.932 + 9340 292.09688 121.48175 -3382.7249 -2948.2529 321.45139 11403.155 + 9350 296.56634 121.57704 -3385.9015 -2944.7815 244.68683 11403.385 + 9360 301.5146 121.64133 -3388.0442 -2939.5641 176.68016 11403.62 + 9370 305.17646 121.69805 -3389.9351 -2936.0082 123.87169 11403.859 + 9380 305.87527 121.73266 -3391.0886 -2936.1223 104.95438 11404.101 + 9390 303.44747 121.69083 -3389.6944 -2938.3393 139.38301 11404.344 + 9400 300.14961 121.57806 -3385.9354 -2939.4856 205.76471 11404.592 + 9410 298.87347 121.55313 -3385.1045 -2940.5529 219.68891 11404.843 + 9420 300.64536 121.59112 -3386.3708 -2939.1836 184.36019 11405.098 + 9430 303.88367 121.61609 -3387.2029 -2935.1989 144.23619 11405.358 + 9440 306.12219 121.60308 -3386.7693 -2931.4357 131.48715 11405.621 + 9450 305.90898 121.6167 -3387.2234 -2932.2069 134.21971 11405.887 + 9460 303.4797 121.60203 -3386.7342 -2935.3311 170.09512 11406.155 + 9470 300.23214 121.54105 -3384.7016 -2938.129 232.29244 11406.428 + 9480 297.52756 121.44255 -3381.4183 -2938.8686 301.13182 11406.706 + 9490 296.66368 121.45619 -3381.8728 -2940.6081 306.20888 11406.989 + 9500 298.23305 121.4742 -3382.4734 -2938.8744 283.06153 11407.279 + 9510 301.69507 121.51052 -3383.6839 -2934.9354 232.47928 11407.574 + 9520 305.65307 121.54783 -3384.9276 -2930.2918 175.42728 11407.875 + 9530 308.96601 121.63652 -3387.8839 -2928.3204 105.97393 11408.179 + 9540 310.90613 121.65292 -3388.4306 -2925.9813 83.616787 11408.486 + 9550 310.34517 121.6161 -3387.2034 -2925.5885 114.7155 11408.795 + 9560 306.11703 121.50118 -3383.3726 -2928.0467 217.12485 11409.107 + 9570 298.57301 121.39359 -3379.7864 -2935.6817 347.79888 11409.424 + 9580 290.5066 121.24927 -3374.9755 -2942.869 492.52626 11409.748 + 9590 284.8869 121.21634 -3373.8779 -2950.1302 564.58935 11410.081 + 9600 282.24345 121.14241 -3371.4137 -2951.598 615.47273 11410.426 + 9610 281.54477 121.17453 -3372.4844 -2953.7079 597.63074 11410.783 + 9620 282.37592 121.16698 -3372.2327 -2952.22 572.73408 11411.152 + 9630 285.87631 121.23507 -3374.5024 -2949.283 489.72728 11411.532 + 9640 293.23863 121.32922 -3377.6407 -2941.4704 359.22268 11411.922 + 9650 303.78977 121.52811 -3384.2703 -2932.406 160.0119 11412.32 + 9660 314.90908 121.70572 -3390.1907 -2921.7873 -31.00397 11412.721 + 9670 323.19384 121.81222 -3393.7407 -2913.0144 -159.81088 11413.122 + 9680 326.47698 121.83596 -3394.5319 -2908.9221 -197.94728 11413.521 + 9690 324.49204 121.77608 -3392.5359 -2909.8786 -140.96579 11413.917 + 9700 318.39873 121.7012 -3390.0399 -2916.4459 -28.07165 11414.311 + 9710 309.9298 121.56798 -3385.5994 -2924.6024 134.24289 11414.705 + 9720 301.40115 121.38285 -3379.4283 -2931.117 314.19572 11415.102 + 9730 295.50304 121.29689 -3376.5631 -2937.0247 424.36683 11415.506 + 9740 293.69194 121.24535 -3374.845 -2938.0005 472.17246 11415.918 + 9750 295.82738 121.28075 -3376.0249 -2936.0041 436.99987 11416.34 + 9760 300.84709 121.36028 -3378.6761 -2931.1888 346.71992 11416.77 + 9770 306.75344 121.43996 -3381.3319 -2925.0594 241.24451 11417.208 + 9780 311.02557 121.5807 -3386.0235 -2923.3965 124.30422 11417.651 + 9790 312.54333 121.58098 -3386.0327 -2921.1481 86.777327 11418.098 + 9800 311.94009 121.58638 -3386.2127 -2922.2255 70.507396 11418.547 + 9810 310.63038 121.53963 -3384.6545 -2922.6153 85.926164 11418.997 + 9820 310.24158 121.54915 -3384.9716 -2923.5107 80.534768 11419.451 + 9830 310.26239 121.57399 -3385.7997 -2924.3079 74.796432 11419.906 + 9840 308.09463 121.48045 -3382.6815 -2924.4141 137.35072 11420.364 + 9850 303.25155 121.36246 -3378.7487 -2927.685 230.41562 11420.825 + 9860 298.15768 121.24027 -3374.6756 -2931.1886 319.73318 11421.291 + 9870 296.24967 121.20328 -3373.4426 -2932.7936 338.78078 11421.764 + 9880 299.74146 121.24008 -3374.6695 -2928.8268 273.4407 11422.244 + 9890 308.03575 121.3596 -3378.6534 -2920.4736 131.9849 11422.729 + 9900 317.20428 121.51862 -3383.9541 -2912.1367 -26.751232 11423.218 + 9910 322.01402 121.62253 -3387.4177 -2908.4463 -114.41883 11423.707 + 9920 319.17778 121.54485 -3384.8285 -2910.0757 -51.898249 11424.195 + 9930 309.068 121.37161 -3379.0535 -2919.3383 121.82333 11424.683 + 9940 295.19905 121.13123 -3371.0411 -2931.9549 355.38766 11425.174 + 9950 283.24166 120.94189 -3364.7297 -2943.4292 543.86415 11425.673 + 9960 278.89942 120.87426 -3362.4754 -2947.6337 605.50591 11426.182 + 9970 284.59829 120.96752 -3365.5839 -2942.2655 505.31899 11426.703 + 9980 297.42507 121.21278 -3373.7593 -2931.3621 277.96374 11427.235 + 9990 310.57569 121.40093 -3380.0309 -2918.0731 68.495001 11427.773 + 10000 318.36799 121.47659 -3382.5532 -2909.0049 -46.362454 11428.313 +Loop time of 2.5028 on 1 procs for 10000 steps with 500 atoms -Performance: 318.430 ns/day, 0.075 hours/ns, 3685.538 timesteps/s +Performance: 345.213 ns/day, 0.070 hours/ns, 3995.527 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 | 2.1962 | 2.1962 | 2.1962 | 0.0 | 80.94 -Bond | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.02 -Neigh | 0.022381 | 0.022381 | 0.022381 | 0.0 | 0.82 -Comm | 0.076013 | 0.076013 | 0.076013 | 0.0 | 2.80 -Output | 0.0082834 | 0.0082834 | 0.0082834 | 0.0 | 0.31 -Modify | 0.29315 | 0.29315 | 0.29315 | 0.0 | 10.80 -Other | | 0.1167 | | | 4.30 +Pair | 2.0314 | 2.0314 | 2.0314 | 0.0 | 81.16 +Bond | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.04 +Neigh | 0.022412 | 0.022412 | 0.022412 | 0.0 | 0.90 +Comm | 0.074236 | 0.074236 | 0.074236 | 0.0 | 2.97 +Output | 0.0073647 | 0.0073647 | 0.0073647 | 0.0 | 0.29 +Modify | 0.23464 | 0.23464 | 0.23464 | 0.0 | 9.38 +Other | | 0.1319 | | | 5.27 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/misc/grem/lj-temper/in.gREM-temper b/examples/USER/misc/grem/lj-temper/in.gREM-temper index 2f3a1463c5..8aa495d9d2 100644 --- a/examples/USER/misc/grem/lj-temper/in.gREM-temper +++ b/examples/USER/misc/grem/lj-temper/in.gREM-temper @@ -20,13 +20,12 @@ read_data ${rep}/lj.data fix fxnpt all npt temp ${T0} ${T0} 1000.0 iso ${press} ${press} 10000.0 fix fxgREM all grem ${lambda} -.03 -30000 fxnpt -thermo_modify press fxgREM_press thermo 10 thermo_style custom step temp f_fxgREM pe etotal press vol +thermo_modify press fxgREM_press timestep 1.0 - -temper/grem 10000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker} +temper/grem 10000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker} #write_data ${rep}/lj-out.data