Loading examples/gjf/out.argondeleted 100644 → 0 +0 −249 Original line number Diff line number Diff line LAMMPS (1 Feb 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Reading data file ... orthogonal box = (0 0 0) to (32.146 32.146 32.146) 1 by 2 by 2 MPI processor grid reading atoms ... 864 atoms Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 0 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors Setting up the ensembles WARNING: Careful, tally is untested (src/fix_langevin.cpp:145) WARNING: Careful, tally is untested (src/fix_langevin.cpp:145) WARNING: Careful, tally is untested (src/fix_langevin.cpp:145) WARNING: Careful, tally is untested (src/fix_langevin.cpp:145) Doing Molecular dynamics Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.94072 ghost atom cutoff = 6.94072 binsize = 3.47036, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cubic, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.12 Per MPI rank memory allocation (min/avg/max) = 6.847 | 6.847 | 6.847 Mbytes Time Temp PotEng TotEng Press Volume CPU 0 10 -56.207655 -55.09214 33.340921 33218.561 0 24 10.156356 -55.092888 -53.959932 339.40964 33218.561 0.082175482 48 9.6121006 -55.07262 -54.000376 344.56765 33218.561 0.19529325 72 9.8187467 -55.16687 -54.071574 318.85979 33218.561 0.29643488 96 9.5421385 -55.151229 -54.086789 322.8842 33218.561 0.38801357 120 10.295035 -55.12919 -53.980763 332.00171 33218.561 0.47607262 144 10.331608 -55.09907 -53.946563 339.28896 33218.561 0.57389224 168 10.154698 -55.058246 -53.925475 349.03253 33218.561 0.65481471 192 9.858198 -55.127583 -54.027886 330.09298 33218.561 0.74437734 216 9.6658918 -55.10812 -54.029875 334.28383 33218.561 0.8278495 240 9.6801591 -55.102386 -54.02255 336.27242 33218.561 0.91167379 264 10.685658 -55.046238 -53.854237 355.0448 33218.561 1.0023789 288 10.387727 -55.08427 -53.925504 343.87247 33218.561 1.0960371 312 10.231132 -55.120428 -53.97913 333.22463 33218.561 1.2382998 336 10.20896 -55.075142 -53.936317 344.88438 33218.561 1.3420489 360 9.7876538 -55.165008 -54.07318 319.14962 33218.561 1.42782 384 9.9872551 -55.13881 -54.024717 327.82471 33218.561 1.5417666 408 9.5362734 -55.063733 -53.999947 346.50545 33218.561 1.6328366 432 10.262638 -55.126608 -53.981796 332.16342 33218.561 1.7242996 456 9.9228239 -55.122119 -54.015214 332.26261 33218.561 1.8124888 480 9.7026324 -55.17057 -54.088227 317.84818 33218.561 1.900233 504 10.028762 -55.082465 -53.963741 343.04257 33218.561 1.989605 528 9.8227851 -55.121222 -54.025476 332.42857 33218.561 2.0708802 552 10.208672 -55.100242 -53.961449 338.68109 33218.561 2.1527217 576 10.180849 -55.124065 -53.988376 331.29516 33218.561 2.238126 600 9.6467252 -55.119533 -54.043427 332.43109 33218.561 2.323443 624 10.041885 -55.173802 -54.053614 318.48579 33218.561 2.4046151 648 10.151597 -55.111725 -53.979299 334.66227 33218.561 2.4902161 672 9.7719111 -55.060111 -53.970039 348.55249 33218.561 2.5800372 696 10.476688 -55.088109 -53.919419 342.94922 33218.561 2.6731395 720 10.517805 -55.113604 -53.940327 335.47342 33218.561 2.760651 744 10.006466 -55.045085 -53.928848 353.53813 33218.561 2.8537894 768 10.201492 -55.081598 -53.943606 343.3206 33218.561 2.9404115 792 10.117738 -55.077806 -53.949157 345.31093 33218.561 3.030765 816 10.362288 -55.11635 -53.960421 333.9045 33218.561 3.1177356 840 10.204164 -55.097619 -53.959329 338.82717 33218.561 3.2091886 864 10.147722 -55.101372 -53.969378 338.19682 33218.561 3.3003742 888 9.9265037 -55.111394 -54.004077 334.08116 33218.561 3.395341 912 10.206403 -55.132181 -53.993642 328.89904 33218.561 3.4882881 936 10.28639 -55.093317 -53.945855 340.61244 33218.561 3.5764735 960 9.8028822 -55.078802 -53.985276 343.5904 33218.561 3.7056267 984 10.492755 -55.121321 -53.950839 334.62697 33218.561 3.8055611 1008 10.621569 -55.088588 -53.903736 343.33166 33218.561 3.9144807 1032 10.006729 -55.113459 -53.997193 334.43025 33218.561 4.0189888 1056 10.099853 -55.068035 -53.941381 347.42158 33218.561 4.1391664 1080 10.254232 -55.066685 -53.92281 347.15777 33218.561 4.2443953 1104 9.9495142 -55.13686 -54.026977 327.63107 33218.561 4.3368342 1128 10.377108 -55.08846 -53.930878 344.13083 33218.561 4.4287748 1152 10.036981 -55.114643 -53.995003 334.88053 33218.561 4.526868 1176 10.144779 -55.097125 -53.965459 339.698 33218.561 4.6614049 1200 10.075844 -55.14695 -54.022974 326.05911 33218.561 4.799835 1224 10.183695 -55.121716 -53.98571 332.75772 33218.561 4.8908897 1248 10.581369 -55.027954 -53.847587 359.06251 33218.561 4.9839788 1272 10.158269 -55.105173 -53.972003 337.52964 33218.561 5.0918646 1296 9.8776072 -55.064085 -53.962223 347.15648 33218.561 5.2291209 1320 10.38161 -55.118366 -53.960282 335.17767 33218.561 5.3570446 1344 9.9528146 -55.141937 -54.031685 326.27117 33218.561 5.4584705 1368 9.8024326 -55.117808 -54.024332 332.99835 33218.561 5.5557818 1392 10.35447 -55.110235 -53.955179 336.80412 33218.561 5.6467392 1416 10.199061 -55.105641 -53.96792 337.36785 33218.561 5.7476527 1440 9.6868779 -55.087316 -54.00673 340.9166 33218.561 5.8432207 1464 10.093238 -55.049436 -53.92352 352.27563 33218.561 5.9471521 1488 9.7578808 -55.123935 -54.035429 329.93926 33218.561 6.0495014 1512 10.099979 -55.205426 -54.078758 309.26166 33218.561 6.1612976 1536 10.172944 -55.087106 -53.952299 342.93395 33218.561 6.2506202 1560 10.51771 -55.107635 -53.934369 340.1967 33218.561 6.3379856 1584 10.044994 -55.101362 -53.980828 339.03163 33218.561 6.4362567 1608 9.624758 -55.146246 -54.07259 324.32486 33218.561 6.5385845 1632 9.9135215 -55.097278 -53.99141 338.69162 33218.561 6.6452786 1656 9.863681 -55.070523 -53.970214 345.84608 33218.561 6.7518212 1680 10.138513 -55.127065 -53.996099 330.40757 33218.561 6.8775188 1704 10.382237 -55.070572 -53.912417 347.074 33218.561 7.0126448 1728 10.72487 -55.081147 -53.884771 345.83623 33218.561 7.1384216 1752 9.829431 -55.131041 -54.034553 328.57652 33218.561 7.2616419 1776 9.9135662 -55.100556 -53.994682 336.52238 33218.561 7.4193201 1800 10.41873 -55.097116 -53.934891 340.24798 33218.561 7.5570544 1824 10.151782 -55.03231 -53.899864 357.3654 33218.561 7.6872905 1848 10.42307 -55.043808 -53.881099 355.71677 33218.561 7.7933885 1872 10.276862 -55.085016 -53.938616 344.46273 33218.561 7.8887472 1896 9.7681373 -55.146507 -54.056857 324.84323 33218.561 7.9977923 1920 9.6624824 -55.103214 -54.025349 336.06397 33218.561 8.090235 1944 10.153504 -55.049175 -53.916536 352.36339 33218.561 8.1923703 1968 10.191954 -55.098741 -53.961813 338.8667 33218.561 8.3320906 1992 9.92167 -55.117079 -54.010302 332.96497 33218.561 8.4774437 2016 9.5737281 -55.091141 -54.023178 339.41837 33218.561 8.6149527 2040 10.600908 -55.092717 -53.91017 342.71852 33218.561 8.7639523 2064 9.9214513 -55.099904 -53.993151 337.46799 33218.561 8.898087 2088 9.9256258 -55.082224 -53.975005 342.85042 33218.561 9.0130784 2112 10.345379 -55.112923 -53.95888 335.81471 33218.561 9.1422766 2136 9.8876649 -55.079254 -53.97627 343.05764 33218.561 9.2885707 2160 10.04492 -55.074876 -53.95435 344.82419 33218.561 9.3876103 2184 10.028705 -55.063961 -53.945244 347.70549 33218.561 9.500967 2208 10.412572 -55.136316 -53.974778 329.8188 33218.561 9.5900362 2232 10.404205 -55.09913 -53.938525 339.77542 33218.561 9.7048353 2256 9.5694135 -55.139021 -54.071538 326.37473 33218.561 9.8045958 2280 10.244745 -55.134529 -53.991713 329.19392 33218.561 9.8968908 2304 9.9129922 -55.116192 -54.010382 333.14326 33218.561 9.9818651 2328 10.167027 -55.08241 -53.948263 343.08135 33218.561 10.068683 2352 10.262045 -55.144327 -53.999581 327.40876 33218.561 10.155937 2376 10.520934 -55.073147 -53.899521 347.6998 33218.561 10.246316 2400 9.9628692 -55.122001 -54.010628 331.25369 33218.561 10.336833 2424 10.565531 -55.157113 -53.978512 325.14897 33218.561 10.452039 2448 10.03709 -55.096409 -53.976756 338.29607 33218.561 10.537936 2472 9.384311 -55.141821 -54.094987 324.23247 33218.561 10.628689 2496 9.8019362 -55.105685 -54.012264 335.97239 33218.561 10.717287 2520 10.31114 -55.078831 -53.928608 345.42395 33218.561 10.818756 2544 10.407237 -55.148382 -53.987439 325.94421 33218.561 10.910801 2568 10.257967 -55.041348 -53.897056 355.73261 33218.561 11.004221 2592 9.8425807 -55.139428 -54.041474 328.28096 33218.561 11.101295 2616 10.140697 -55.100238 -53.969028 338.76319 33218.561 11.192211 2640 9.7102818 -55.136288 -54.053091 326.7053 33218.561 11.280277 2664 10.120372 -55.128779 -53.999836 330.71707 33218.561 11.369001 2688 10.232537 -55.120614 -53.979159 333.35087 33218.561 11.464652 2712 10.032526 -55.094761 -53.975618 339.97984 33218.561 11.559387 2736 9.8791 -55.121998 -54.01997 332.32556 33218.561 11.649679 2760 9.891483 -55.120919 -54.017509 331.32614 33218.561 11.742604 2784 10.201053 -55.165525 -54.027582 320.39272 33218.561 11.85274 2808 10.238648 -55.096449 -53.954312 340.06316 33218.561 11.939782 2832 9.8692851 -55.068632 -53.967699 346.77535 33218.561 12.036655 2856 10.179976 -55.128413 -53.992822 331.5662 33218.561 12.123227 2880 9.7656315 -55.1468 -54.057429 324.02612 33218.561 12.213117 2904 9.7991628 -55.049191 -53.95608 352.45738 33218.561 12.326761 2928 10.581767 -55.093293 -53.912881 341.37292 33218.561 12.417633 2952 10.546144 -55.07452 -53.898081 347.02025 33218.561 12.52701 2976 9.8306008 -55.14762 -54.051002 323.45715 33218.561 12.633522 3000 10.033532 -55.076433 -53.957178 345.36812 33218.561 12.72627 3024 10.046266 -55.085775 -53.965099 342.47786 33218.561 12.816242 3048 10.176777 -55.133013 -53.997778 329.04144 33218.561 12.903175 3072 9.9778064 -55.143787 -54.030748 326.75284 33218.561 13.014329 3096 10.516223 -55.110144 -53.937043 336.802 33218.561 13.104673 3120 9.6561157 -55.138699 -54.061544 325.6652 33218.561 13.207371 3144 10.237043 -55.060968 -53.91901 349.44011 33218.561 13.303442 3168 9.9704264 -55.123073 -54.010857 332.19725 33218.561 13.391877 3192 10.493307 -55.144402 -53.973858 327.15485 33218.561 13.482857 3216 10.022171 -55.141782 -54.023794 326.08249 33218.561 13.574484 3240 9.6957248 -55.137865 -54.056292 326.04858 33218.561 13.671408 3264 9.9685299 -55.124301 -54.012297 331.9015 33218.561 13.760186 3288 10.413707 -55.153604 -53.99194 324.32939 33218.561 13.877604 3312 10.022953 -55.103422 -53.985346 337.52066 33218.561 13.977562 3336 10.044478 -55.110297 -53.98982 334.48379 33218.561 14.065563 3360 9.8593734 -55.130623 -54.030795 327.71748 33218.561 14.15952 3384 9.9269422 -55.107979 -54.000613 335.18173 33218.561 14.258064 3408 10.288049 -55.092276 -53.944629 340.71484 33218.561 14.36211 3432 9.9702156 -55.08732 -53.975128 341.72171 33218.561 14.452123 3456 10.246178 -55.091669 -53.948692 341.62844 33218.561 14.555775 3480 10.559292 -55.086917 -53.909012 343.70626 33218.561 14.645718 3504 10.652207 -55.050897 -53.862628 354.46979 33218.561 14.797422 3528 9.9835266 -55.0557 -53.942023 350.74747 33218.561 14.895716 3552 10.240934 -55.123217 -53.980825 332.26434 33218.561 15.023796 3576 10.406519 -55.093536 -53.932674 341.54029 33218.561 15.203252 3600 10.406733 -55.095168 -53.934282 341.22192 33218.561 15.303986 3624 9.9877484 -55.154231 -54.040083 323.55633 33218.561 15.398883 3648 10.391829 -55.110208 -53.950984 337.09219 33218.561 15.49042 3672 10.368995 -55.069591 -53.912914 346.82649 33218.561 15.582259 3696 10.362939 -55.109012 -53.953011 337.32216 33218.561 15.679316 3720 10.465254 -55.136214 -53.968799 331.22288 33218.561 15.773303 3744 9.8238226 -55.10114 -54.005278 338.12616 33218.561 15.86905 3768 10.205504 -55.101263 -53.962824 339.04196 33218.561 15.960072 3792 9.9589987 -55.118883 -54.007942 332.84318 33218.561 16.047055 3816 10.253382 -55.117513 -53.973732 334.42101 33218.561 16.148412 3840 10.262393 -55.069549 -53.924764 349.084 33218.561 16.235391 3864 9.7367167 -55.078288 -53.992142 342.48207 33218.561 16.329112 3888 10.171202 -55.134701 -54.000088 329.5847 33218.561 16.415353 3912 10.01925 -55.145139 -54.027477 326.65074 33218.561 16.526334 3936 10.053638 -55.038151 -53.916653 355.74893 33218.561 16.618524 3960 10.044055 -55.058382 -53.937953 349.01834 33218.561 16.712577 3984 10.382422 -55.099216 -53.941041 339.28099 33218.561 16.79941 4008 9.97927 -55.09284 -53.979637 339.07225 33218.561 16.904198 4032 9.6782319 -55.126143 -54.046522 329.0201 33218.561 16.991454 4056 9.6593809 -55.123677 -54.046159 329.89833 33218.561 17.097172 4080 10.442896 -55.141149 -53.976229 327.9899 33218.561 17.189364 4104 9.9571109 -55.08588 -53.975149 341.3746 33218.561 17.294147 4128 10.44943 -55.087946 -53.922296 343.09435 33218.561 17.387357 4152 10.040581 -55.171939 -54.051897 317.85348 33218.561 17.500905 4176 10.089442 -55.128713 -54.00322 330.29121 33218.561 17.588891 4200 10.316156 -55.123219 -53.972436 333.59382 33218.561 17.679254 4224 10.177245 -55.095671 -53.960384 339.34498 33218.561 17.770569 4248 9.7129183 -55.135335 -54.051844 328.25125 33218.561 17.857728 4272 10.231838 -55.099554 -53.958177 339.64015 33218.561 17.944226 4296 9.9737677 -55.117885 -54.005297 333.07248 33218.561 18.034105 4320 10.004955 -55.116155 -54.000088 333.52271 33218.561 18.129644 4344 9.5938901 -55.133824 -54.063612 327.84171 33218.561 18.215476 4368 9.8954562 -55.131603 -54.02775 329.0813 33218.561 18.306539 4392 10.439732 -55.100379 -53.935812 339.81679 33218.561 18.395651 4416 9.934513 -55.08449 -53.97628 341.74441 33218.561 18.484506 4440 10.025998 -55.136771 -54.018356 327.73718 33218.561 18.593946 4464 9.9304451 -55.101817 -53.994061 338.1801 33218.561 18.684011 4488 10.344371 -55.085856 -53.931926 342.91721 33218.561 18.782399 4512 10.033193 -55.091778 -53.972561 339.85728 33218.561 18.879666 4536 9.2361614 -55.169375 -54.139067 316.67597 33218.561 18.983667 4560 9.5786289 -55.179976 -54.111465 314.76415 33218.561 19.079009 4584 10.071651 -55.107218 -53.98371 336.10364 33218.561 19.163975 4608 9.9873098 -55.109348 -53.995249 336.03665 33218.561 19.25635 4632 10.143888 -55.119423 -53.987857 333.74978 33218.561 19.346658 4656 9.7506264 -55.114772 -54.027075 332.98271 33218.561 19.435425 4680 9.9616769 -55.096054 -53.984814 339.20499 33218.561 19.55562 4704 10.271313 -55.074522 -53.928742 345.87397 33218.561 19.642652 4728 9.9172336 -55.098805 -53.992523 338.06318 33218.561 19.734557 4752 9.9556222 -55.12128 -54.010716 332.66408 33218.561 19.83859 4776 10.197593 -55.095293 -53.957736 339.50067 33218.561 19.947471 4800 10.145085 -55.108467 -53.976768 336.05115 33218.561 20.044183 4824 10.205523 -55.147376 -54.008934 325.56559 33218.561 20.144393 4848 9.8900281 -55.121598 -54.01835 331.17401 33218.561 20.243197 4872 10.03655 -55.100936 -53.981343 337.6777 33218.561 20.336043 4896 9.8120635 -55.087507 -53.992957 341.42438 33218.561 20.425498 4920 10.615354 -55.093335 -53.909176 342.30776 33218.561 20.519318 4944 10.374366 -55.06455 -53.907274 351.10607 33218.561 20.612312 4968 10.677474 -55.147807 -53.956718 327.85703 33218.561 20.719371 4992 10.558882 -55.145253 -53.967393 327.427 33218.561 20.818726 5016 9.4097946 -55.150835 -54.101158 321.62641 33218.561 20.914472 examples/gjf/trajectory.0.dcddeleted 100644 → 0 −429 KiB File deleted. View file src/fix_langevin.cpp +6 −1 Original line number Diff line number Diff line Loading @@ -659,11 +659,16 @@ void FixLangevin::post_force_templated() f[i][2] += fdrag[2] + fran[2]; if (Tp_TALLY) { if (Tp_GJF){ if (Tp_GJF && update->ntimestep != update->beginstep){ fdrag[0] = gamma1*gjffac*v[i][0]; fdrag[1] = gamma1*gjffac*v[i][1]; fdrag[2] = gamma1*gjffac*v[i][2]; } else if (Tp_GJF && update->ntimestep == update->beginstep){ fdrag[0] = 0.0; fdrag[1] = 0.0; fdrag[2] = 0.0; } flangevin[i][0] = fdrag[0] + fran[0]; flangevin[i][1] = fdrag[1] + fran[1]; flangevin[i][2] = fdrag[2] + fran[2]; Loading Loading
examples/gjf/out.argondeleted 100644 → 0 +0 −249 Original line number Diff line number Diff line LAMMPS (1 Feb 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Reading data file ... orthogonal box = (0 0 0) to (32.146 32.146 32.146) 1 by 2 by 2 MPI processor grid reading atoms ... 864 atoms Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 0 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors Setting up the ensembles WARNING: Careful, tally is untested (src/fix_langevin.cpp:145) WARNING: Careful, tally is untested (src/fix_langevin.cpp:145) WARNING: Careful, tally is untested (src/fix_langevin.cpp:145) WARNING: Careful, tally is untested (src/fix_langevin.cpp:145) Doing Molecular dynamics Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.94072 ghost atom cutoff = 6.94072 binsize = 3.47036, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cubic, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.12 Per MPI rank memory allocation (min/avg/max) = 6.847 | 6.847 | 6.847 Mbytes Time Temp PotEng TotEng Press Volume CPU 0 10 -56.207655 -55.09214 33.340921 33218.561 0 24 10.156356 -55.092888 -53.959932 339.40964 33218.561 0.082175482 48 9.6121006 -55.07262 -54.000376 344.56765 33218.561 0.19529325 72 9.8187467 -55.16687 -54.071574 318.85979 33218.561 0.29643488 96 9.5421385 -55.151229 -54.086789 322.8842 33218.561 0.38801357 120 10.295035 -55.12919 -53.980763 332.00171 33218.561 0.47607262 144 10.331608 -55.09907 -53.946563 339.28896 33218.561 0.57389224 168 10.154698 -55.058246 -53.925475 349.03253 33218.561 0.65481471 192 9.858198 -55.127583 -54.027886 330.09298 33218.561 0.74437734 216 9.6658918 -55.10812 -54.029875 334.28383 33218.561 0.8278495 240 9.6801591 -55.102386 -54.02255 336.27242 33218.561 0.91167379 264 10.685658 -55.046238 -53.854237 355.0448 33218.561 1.0023789 288 10.387727 -55.08427 -53.925504 343.87247 33218.561 1.0960371 312 10.231132 -55.120428 -53.97913 333.22463 33218.561 1.2382998 336 10.20896 -55.075142 -53.936317 344.88438 33218.561 1.3420489 360 9.7876538 -55.165008 -54.07318 319.14962 33218.561 1.42782 384 9.9872551 -55.13881 -54.024717 327.82471 33218.561 1.5417666 408 9.5362734 -55.063733 -53.999947 346.50545 33218.561 1.6328366 432 10.262638 -55.126608 -53.981796 332.16342 33218.561 1.7242996 456 9.9228239 -55.122119 -54.015214 332.26261 33218.561 1.8124888 480 9.7026324 -55.17057 -54.088227 317.84818 33218.561 1.900233 504 10.028762 -55.082465 -53.963741 343.04257 33218.561 1.989605 528 9.8227851 -55.121222 -54.025476 332.42857 33218.561 2.0708802 552 10.208672 -55.100242 -53.961449 338.68109 33218.561 2.1527217 576 10.180849 -55.124065 -53.988376 331.29516 33218.561 2.238126 600 9.6467252 -55.119533 -54.043427 332.43109 33218.561 2.323443 624 10.041885 -55.173802 -54.053614 318.48579 33218.561 2.4046151 648 10.151597 -55.111725 -53.979299 334.66227 33218.561 2.4902161 672 9.7719111 -55.060111 -53.970039 348.55249 33218.561 2.5800372 696 10.476688 -55.088109 -53.919419 342.94922 33218.561 2.6731395 720 10.517805 -55.113604 -53.940327 335.47342 33218.561 2.760651 744 10.006466 -55.045085 -53.928848 353.53813 33218.561 2.8537894 768 10.201492 -55.081598 -53.943606 343.3206 33218.561 2.9404115 792 10.117738 -55.077806 -53.949157 345.31093 33218.561 3.030765 816 10.362288 -55.11635 -53.960421 333.9045 33218.561 3.1177356 840 10.204164 -55.097619 -53.959329 338.82717 33218.561 3.2091886 864 10.147722 -55.101372 -53.969378 338.19682 33218.561 3.3003742 888 9.9265037 -55.111394 -54.004077 334.08116 33218.561 3.395341 912 10.206403 -55.132181 -53.993642 328.89904 33218.561 3.4882881 936 10.28639 -55.093317 -53.945855 340.61244 33218.561 3.5764735 960 9.8028822 -55.078802 -53.985276 343.5904 33218.561 3.7056267 984 10.492755 -55.121321 -53.950839 334.62697 33218.561 3.8055611 1008 10.621569 -55.088588 -53.903736 343.33166 33218.561 3.9144807 1032 10.006729 -55.113459 -53.997193 334.43025 33218.561 4.0189888 1056 10.099853 -55.068035 -53.941381 347.42158 33218.561 4.1391664 1080 10.254232 -55.066685 -53.92281 347.15777 33218.561 4.2443953 1104 9.9495142 -55.13686 -54.026977 327.63107 33218.561 4.3368342 1128 10.377108 -55.08846 -53.930878 344.13083 33218.561 4.4287748 1152 10.036981 -55.114643 -53.995003 334.88053 33218.561 4.526868 1176 10.144779 -55.097125 -53.965459 339.698 33218.561 4.6614049 1200 10.075844 -55.14695 -54.022974 326.05911 33218.561 4.799835 1224 10.183695 -55.121716 -53.98571 332.75772 33218.561 4.8908897 1248 10.581369 -55.027954 -53.847587 359.06251 33218.561 4.9839788 1272 10.158269 -55.105173 -53.972003 337.52964 33218.561 5.0918646 1296 9.8776072 -55.064085 -53.962223 347.15648 33218.561 5.2291209 1320 10.38161 -55.118366 -53.960282 335.17767 33218.561 5.3570446 1344 9.9528146 -55.141937 -54.031685 326.27117 33218.561 5.4584705 1368 9.8024326 -55.117808 -54.024332 332.99835 33218.561 5.5557818 1392 10.35447 -55.110235 -53.955179 336.80412 33218.561 5.6467392 1416 10.199061 -55.105641 -53.96792 337.36785 33218.561 5.7476527 1440 9.6868779 -55.087316 -54.00673 340.9166 33218.561 5.8432207 1464 10.093238 -55.049436 -53.92352 352.27563 33218.561 5.9471521 1488 9.7578808 -55.123935 -54.035429 329.93926 33218.561 6.0495014 1512 10.099979 -55.205426 -54.078758 309.26166 33218.561 6.1612976 1536 10.172944 -55.087106 -53.952299 342.93395 33218.561 6.2506202 1560 10.51771 -55.107635 -53.934369 340.1967 33218.561 6.3379856 1584 10.044994 -55.101362 -53.980828 339.03163 33218.561 6.4362567 1608 9.624758 -55.146246 -54.07259 324.32486 33218.561 6.5385845 1632 9.9135215 -55.097278 -53.99141 338.69162 33218.561 6.6452786 1656 9.863681 -55.070523 -53.970214 345.84608 33218.561 6.7518212 1680 10.138513 -55.127065 -53.996099 330.40757 33218.561 6.8775188 1704 10.382237 -55.070572 -53.912417 347.074 33218.561 7.0126448 1728 10.72487 -55.081147 -53.884771 345.83623 33218.561 7.1384216 1752 9.829431 -55.131041 -54.034553 328.57652 33218.561 7.2616419 1776 9.9135662 -55.100556 -53.994682 336.52238 33218.561 7.4193201 1800 10.41873 -55.097116 -53.934891 340.24798 33218.561 7.5570544 1824 10.151782 -55.03231 -53.899864 357.3654 33218.561 7.6872905 1848 10.42307 -55.043808 -53.881099 355.71677 33218.561 7.7933885 1872 10.276862 -55.085016 -53.938616 344.46273 33218.561 7.8887472 1896 9.7681373 -55.146507 -54.056857 324.84323 33218.561 7.9977923 1920 9.6624824 -55.103214 -54.025349 336.06397 33218.561 8.090235 1944 10.153504 -55.049175 -53.916536 352.36339 33218.561 8.1923703 1968 10.191954 -55.098741 -53.961813 338.8667 33218.561 8.3320906 1992 9.92167 -55.117079 -54.010302 332.96497 33218.561 8.4774437 2016 9.5737281 -55.091141 -54.023178 339.41837 33218.561 8.6149527 2040 10.600908 -55.092717 -53.91017 342.71852 33218.561 8.7639523 2064 9.9214513 -55.099904 -53.993151 337.46799 33218.561 8.898087 2088 9.9256258 -55.082224 -53.975005 342.85042 33218.561 9.0130784 2112 10.345379 -55.112923 -53.95888 335.81471 33218.561 9.1422766 2136 9.8876649 -55.079254 -53.97627 343.05764 33218.561 9.2885707 2160 10.04492 -55.074876 -53.95435 344.82419 33218.561 9.3876103 2184 10.028705 -55.063961 -53.945244 347.70549 33218.561 9.500967 2208 10.412572 -55.136316 -53.974778 329.8188 33218.561 9.5900362 2232 10.404205 -55.09913 -53.938525 339.77542 33218.561 9.7048353 2256 9.5694135 -55.139021 -54.071538 326.37473 33218.561 9.8045958 2280 10.244745 -55.134529 -53.991713 329.19392 33218.561 9.8968908 2304 9.9129922 -55.116192 -54.010382 333.14326 33218.561 9.9818651 2328 10.167027 -55.08241 -53.948263 343.08135 33218.561 10.068683 2352 10.262045 -55.144327 -53.999581 327.40876 33218.561 10.155937 2376 10.520934 -55.073147 -53.899521 347.6998 33218.561 10.246316 2400 9.9628692 -55.122001 -54.010628 331.25369 33218.561 10.336833 2424 10.565531 -55.157113 -53.978512 325.14897 33218.561 10.452039 2448 10.03709 -55.096409 -53.976756 338.29607 33218.561 10.537936 2472 9.384311 -55.141821 -54.094987 324.23247 33218.561 10.628689 2496 9.8019362 -55.105685 -54.012264 335.97239 33218.561 10.717287 2520 10.31114 -55.078831 -53.928608 345.42395 33218.561 10.818756 2544 10.407237 -55.148382 -53.987439 325.94421 33218.561 10.910801 2568 10.257967 -55.041348 -53.897056 355.73261 33218.561 11.004221 2592 9.8425807 -55.139428 -54.041474 328.28096 33218.561 11.101295 2616 10.140697 -55.100238 -53.969028 338.76319 33218.561 11.192211 2640 9.7102818 -55.136288 -54.053091 326.7053 33218.561 11.280277 2664 10.120372 -55.128779 -53.999836 330.71707 33218.561 11.369001 2688 10.232537 -55.120614 -53.979159 333.35087 33218.561 11.464652 2712 10.032526 -55.094761 -53.975618 339.97984 33218.561 11.559387 2736 9.8791 -55.121998 -54.01997 332.32556 33218.561 11.649679 2760 9.891483 -55.120919 -54.017509 331.32614 33218.561 11.742604 2784 10.201053 -55.165525 -54.027582 320.39272 33218.561 11.85274 2808 10.238648 -55.096449 -53.954312 340.06316 33218.561 11.939782 2832 9.8692851 -55.068632 -53.967699 346.77535 33218.561 12.036655 2856 10.179976 -55.128413 -53.992822 331.5662 33218.561 12.123227 2880 9.7656315 -55.1468 -54.057429 324.02612 33218.561 12.213117 2904 9.7991628 -55.049191 -53.95608 352.45738 33218.561 12.326761 2928 10.581767 -55.093293 -53.912881 341.37292 33218.561 12.417633 2952 10.546144 -55.07452 -53.898081 347.02025 33218.561 12.52701 2976 9.8306008 -55.14762 -54.051002 323.45715 33218.561 12.633522 3000 10.033532 -55.076433 -53.957178 345.36812 33218.561 12.72627 3024 10.046266 -55.085775 -53.965099 342.47786 33218.561 12.816242 3048 10.176777 -55.133013 -53.997778 329.04144 33218.561 12.903175 3072 9.9778064 -55.143787 -54.030748 326.75284 33218.561 13.014329 3096 10.516223 -55.110144 -53.937043 336.802 33218.561 13.104673 3120 9.6561157 -55.138699 -54.061544 325.6652 33218.561 13.207371 3144 10.237043 -55.060968 -53.91901 349.44011 33218.561 13.303442 3168 9.9704264 -55.123073 -54.010857 332.19725 33218.561 13.391877 3192 10.493307 -55.144402 -53.973858 327.15485 33218.561 13.482857 3216 10.022171 -55.141782 -54.023794 326.08249 33218.561 13.574484 3240 9.6957248 -55.137865 -54.056292 326.04858 33218.561 13.671408 3264 9.9685299 -55.124301 -54.012297 331.9015 33218.561 13.760186 3288 10.413707 -55.153604 -53.99194 324.32939 33218.561 13.877604 3312 10.022953 -55.103422 -53.985346 337.52066 33218.561 13.977562 3336 10.044478 -55.110297 -53.98982 334.48379 33218.561 14.065563 3360 9.8593734 -55.130623 -54.030795 327.71748 33218.561 14.15952 3384 9.9269422 -55.107979 -54.000613 335.18173 33218.561 14.258064 3408 10.288049 -55.092276 -53.944629 340.71484 33218.561 14.36211 3432 9.9702156 -55.08732 -53.975128 341.72171 33218.561 14.452123 3456 10.246178 -55.091669 -53.948692 341.62844 33218.561 14.555775 3480 10.559292 -55.086917 -53.909012 343.70626 33218.561 14.645718 3504 10.652207 -55.050897 -53.862628 354.46979 33218.561 14.797422 3528 9.9835266 -55.0557 -53.942023 350.74747 33218.561 14.895716 3552 10.240934 -55.123217 -53.980825 332.26434 33218.561 15.023796 3576 10.406519 -55.093536 -53.932674 341.54029 33218.561 15.203252 3600 10.406733 -55.095168 -53.934282 341.22192 33218.561 15.303986 3624 9.9877484 -55.154231 -54.040083 323.55633 33218.561 15.398883 3648 10.391829 -55.110208 -53.950984 337.09219 33218.561 15.49042 3672 10.368995 -55.069591 -53.912914 346.82649 33218.561 15.582259 3696 10.362939 -55.109012 -53.953011 337.32216 33218.561 15.679316 3720 10.465254 -55.136214 -53.968799 331.22288 33218.561 15.773303 3744 9.8238226 -55.10114 -54.005278 338.12616 33218.561 15.86905 3768 10.205504 -55.101263 -53.962824 339.04196 33218.561 15.960072 3792 9.9589987 -55.118883 -54.007942 332.84318 33218.561 16.047055 3816 10.253382 -55.117513 -53.973732 334.42101 33218.561 16.148412 3840 10.262393 -55.069549 -53.924764 349.084 33218.561 16.235391 3864 9.7367167 -55.078288 -53.992142 342.48207 33218.561 16.329112 3888 10.171202 -55.134701 -54.000088 329.5847 33218.561 16.415353 3912 10.01925 -55.145139 -54.027477 326.65074 33218.561 16.526334 3936 10.053638 -55.038151 -53.916653 355.74893 33218.561 16.618524 3960 10.044055 -55.058382 -53.937953 349.01834 33218.561 16.712577 3984 10.382422 -55.099216 -53.941041 339.28099 33218.561 16.79941 4008 9.97927 -55.09284 -53.979637 339.07225 33218.561 16.904198 4032 9.6782319 -55.126143 -54.046522 329.0201 33218.561 16.991454 4056 9.6593809 -55.123677 -54.046159 329.89833 33218.561 17.097172 4080 10.442896 -55.141149 -53.976229 327.9899 33218.561 17.189364 4104 9.9571109 -55.08588 -53.975149 341.3746 33218.561 17.294147 4128 10.44943 -55.087946 -53.922296 343.09435 33218.561 17.387357 4152 10.040581 -55.171939 -54.051897 317.85348 33218.561 17.500905 4176 10.089442 -55.128713 -54.00322 330.29121 33218.561 17.588891 4200 10.316156 -55.123219 -53.972436 333.59382 33218.561 17.679254 4224 10.177245 -55.095671 -53.960384 339.34498 33218.561 17.770569 4248 9.7129183 -55.135335 -54.051844 328.25125 33218.561 17.857728 4272 10.231838 -55.099554 -53.958177 339.64015 33218.561 17.944226 4296 9.9737677 -55.117885 -54.005297 333.07248 33218.561 18.034105 4320 10.004955 -55.116155 -54.000088 333.52271 33218.561 18.129644 4344 9.5938901 -55.133824 -54.063612 327.84171 33218.561 18.215476 4368 9.8954562 -55.131603 -54.02775 329.0813 33218.561 18.306539 4392 10.439732 -55.100379 -53.935812 339.81679 33218.561 18.395651 4416 9.934513 -55.08449 -53.97628 341.74441 33218.561 18.484506 4440 10.025998 -55.136771 -54.018356 327.73718 33218.561 18.593946 4464 9.9304451 -55.101817 -53.994061 338.1801 33218.561 18.684011 4488 10.344371 -55.085856 -53.931926 342.91721 33218.561 18.782399 4512 10.033193 -55.091778 -53.972561 339.85728 33218.561 18.879666 4536 9.2361614 -55.169375 -54.139067 316.67597 33218.561 18.983667 4560 9.5786289 -55.179976 -54.111465 314.76415 33218.561 19.079009 4584 10.071651 -55.107218 -53.98371 336.10364 33218.561 19.163975 4608 9.9873098 -55.109348 -53.995249 336.03665 33218.561 19.25635 4632 10.143888 -55.119423 -53.987857 333.74978 33218.561 19.346658 4656 9.7506264 -55.114772 -54.027075 332.98271 33218.561 19.435425 4680 9.9616769 -55.096054 -53.984814 339.20499 33218.561 19.55562 4704 10.271313 -55.074522 -53.928742 345.87397 33218.561 19.642652 4728 9.9172336 -55.098805 -53.992523 338.06318 33218.561 19.734557 4752 9.9556222 -55.12128 -54.010716 332.66408 33218.561 19.83859 4776 10.197593 -55.095293 -53.957736 339.50067 33218.561 19.947471 4800 10.145085 -55.108467 -53.976768 336.05115 33218.561 20.044183 4824 10.205523 -55.147376 -54.008934 325.56559 33218.561 20.144393 4848 9.8900281 -55.121598 -54.01835 331.17401 33218.561 20.243197 4872 10.03655 -55.100936 -53.981343 337.6777 33218.561 20.336043 4896 9.8120635 -55.087507 -53.992957 341.42438 33218.561 20.425498 4920 10.615354 -55.093335 -53.909176 342.30776 33218.561 20.519318 4944 10.374366 -55.06455 -53.907274 351.10607 33218.561 20.612312 4968 10.677474 -55.147807 -53.956718 327.85703 33218.561 20.719371 4992 10.558882 -55.145253 -53.967393 327.427 33218.561 20.818726 5016 9.4097946 -55.150835 -54.101158 321.62641 33218.561 20.914472
src/fix_langevin.cpp +6 −1 Original line number Diff line number Diff line Loading @@ -659,11 +659,16 @@ void FixLangevin::post_force_templated() f[i][2] += fdrag[2] + fran[2]; if (Tp_TALLY) { if (Tp_GJF){ if (Tp_GJF && update->ntimestep != update->beginstep){ fdrag[0] = gamma1*gjffac*v[i][0]; fdrag[1] = gamma1*gjffac*v[i][1]; fdrag[2] = gamma1*gjffac*v[i][2]; } else if (Tp_GJF && update->ntimestep == update->beginstep){ fdrag[0] = 0.0; fdrag[1] = 0.0; fdrag[2] = 0.0; } flangevin[i][0] = fdrag[0] + fran[0]; flangevin[i][1] = fdrag[1] + fran[1]; flangevin[i][2] = fdrag[2] + fran[2]; Loading
