diff --git a/src/main_gpumd/run.cu b/src/main_gpumd/run.cu index 623c97ebc..c5be296f5 100644 --- a/src/main_gpumd/run.cu +++ b/src/main_gpumd/run.cu @@ -122,7 +122,7 @@ Run::Run() atom.cpu_position_per_atom, atom.cpu_velocity_per_atom, atom.velocity_per_atom, - true, + false, 123); if (has_velocity_in_xyz) { printf("Initialized velocities with data in model.xyz.\n"); diff --git a/tests/gpumd/carbon/thermo1.out b/tests/gpumd/carbon/thermo1.out index 2167944b6..c97ef43b1 100644 --- a/tests/gpumd/carbon/thermo1.out +++ b/tests/gpumd/carbon/thermo1.out @@ -1,10 +1,10 @@ - 3.0113661586e+02 2.4911976084e+03 -1.6375097867e+05 -5.0721457235e-01 -2.1852113665e-01 -2.6797753168e-02 1.6234327967e-02 -3.3800045568e-01 1.3341062079e-01 7.5200000000e+01 7.5200000000e+01 7.5200000000e+01 - 3.0059595370e+02 2.4867249000e+03 -1.6374652250e+05 -5.2833353598e-01 -9.9597554606e-02 -8.5991706036e-02 -4.3983221091e-02 -2.8154374716e-01 1.7241102218e-01 7.5200000000e+01 7.5200000000e+01 7.5200000000e+01 - 3.0021381933e+02 2.4835636363e+03 -1.6374328856e+05 -4.4171708136e-01 -7.7703587111e-02 -1.0471971314e-02 4.4552551776e-02 -2.5214592764e-01 1.8476233051e-01 7.5200000000e+01 7.5200000000e+01 7.5200000000e+01 - 2.9955909156e+02 2.4781473031e+03 -1.6373784400e+05 -4.9413506038e-01 -9.1466292424e-02 6.9340290024e-03 2.6602626795e-02 -3.0050111471e-01 9.0354661389e-02 7.5200000000e+01 7.5200000000e+01 7.5200000000e+01 - 3.0053531219e+02 2.4862232340e+03 -1.6374602972e+05 -4.6259137351e-01 -1.9039112389e-01 2.3311793828e-02 -4.1720022733e-03 -3.0350087175e-01 1.5877459111e-01 7.5200000000e+01 7.5200000000e+01 7.5200000000e+01 - 3.0046102033e+02 2.4856086435e+03 -1.6374540162e+05 -5.4106716659e-01 -1.2144971316e-01 9.7727039968e-02 -3.4841114419e-03 -3.5171749180e-01 1.5441444327e-01 7.5200000000e+01 7.5200000000e+01 7.5200000000e+01 - 3.0086127265e+02 2.4889197905e+03 -1.6374872594e+05 -5.3964535385e-01 -1.2827771425e-01 6.5390675868e-02 -4.6108354593e-02 -2.6822369100e-01 1.3916873820e-01 7.5200000000e+01 7.5200000000e+01 7.5200000000e+01 - 3.0040968540e+02 2.4851839676e+03 -1.6374495252e+05 -5.2084537569e-01 -1.0624664152e-01 6.1945564049e-02 5.3784232780e-03 -3.1700255446e-01 1.5265117348e-01 7.5200000000e+01 7.5200000000e+01 7.5200000000e+01 - 2.9979214336e+02 2.4800752589e+03 -1.6373980653e+05 -5.1438790426e-01 -6.1309388026e-02 7.9919418519e-03 -6.2336347419e-02 -2.4535113038e-01 6.2597827819e-02 7.5200000000e+01 7.5200000000e+01 7.5200000000e+01 - 3.0086289078e+02 2.4889331768e+03 -1.6374871365e+05 -4.1641693670e-01 -1.1274438830e-01 -1.6344425955e-02 -6.3586124476e-02 -2.6969457889e-01 1.3002559745e-01 7.5200000000e+01 7.5200000000e+01 7.5200000000e+01 + 3.0070239626e+02 2.4876054619e+03 -1.6374740700e+05 -4.9616468022e-01 -1.6912921834e-01 3.5674124458e-03 2.4385129857e-03 -2.6912058052e-01 1.0069714568e-01 7.5200000000e+01 7.5200000000e+01 7.5200000000e+01 + 3.0028361629e+02 2.4841410421e+03 -1.6374398901e+05 -5.5494354723e-01 -8.7590730444e-02 -5.0432643483e-03 -2.3679411355e-02 -2.4354577765e-01 1.9885809191e-01 7.5200000000e+01 7.5200000000e+01 7.5200000000e+01 + 3.0090759433e+02 2.4893029936e+03 -1.6374911288e+05 -4.8069678104e-01 -9.9976066599e-02 6.1179805941e-03 5.0698164709e-02 -2.6632081797e-01 1.7746326200e-01 7.5200000000e+01 7.5200000000e+01 7.5200000000e+01 + 2.9928310417e+02 2.4758641563e+03 -1.6373553901e+05 -5.3300642547e-01 -8.9159266144e-02 1.7190636831e-02 -1.7661917248e-02 -2.8009973082e-01 1.3277648526e-01 7.5200000000e+01 7.5200000000e+01 7.5200000000e+01 + 3.0056897491e+02 2.4865017139e+03 -1.6374628254e+05 -4.6676195500e-01 -1.9398204880e-01 6.0656695700e-02 2.4843661280e-02 -2.6412960407e-01 1.2556350786e-01 7.5200000000e+01 7.5200000000e+01 7.5200000000e+01 + 3.0177745333e+02 2.4964990320e+03 -1.6375641985e+05 -5.7855498891e-01 -1.3026828437e-01 -2.4558129776e-02 3.1861985267e-02 -3.1819292681e-01 1.3576815515e-01 7.5200000000e+01 7.5200000000e+01 7.5200000000e+01 + 2.9932972998e+02 2.4762498752e+03 -1.6373603815e+05 -5.4164333083e-01 -1.2870623849e-01 7.3976160987e-02 -3.7364862552e-03 -2.4645670561e-01 1.1570031471e-01 7.5200000000e+01 7.5200000000e+01 7.5200000000e+01 + 3.0019240867e+02 2.4833865135e+03 -1.6374314759e+05 -5.7517218749e-01 -1.9081998733e-01 3.0024143336e-02 3.6497970665e-03 -2.9928563844e-01 1.2112683323e-01 7.5200000000e+01 7.5200000000e+01 7.5200000000e+01 + 3.0102978205e+02 2.4903138097e+03 -1.6375013167e+05 -5.4688211568e-01 -1.4423809725e-01 -2.9289262110e-02 -6.9361732525e-02 -2.9886523318e-01 1.1227921458e-01 7.5200000000e+01 7.5200000000e+01 7.5200000000e+01 + 3.0053798477e+02 2.4862453433e+03 -1.6374602927e+05 -4.7481941663e-01 -7.5619308246e-02 2.2007814671e-02 -5.4716073590e-02 -3.1145426443e-01 1.2338673758e-01 7.5200000000e+01 7.5200000000e+01 7.5200000000e+01 diff --git a/tests/gpumd/graphene_dos/dos1.out b/tests/gpumd/graphene_dos/dos1.out index 35135ba18..1f50ca9c9 100644 --- a/tests/gpumd/graphene_dos/dos1.out +++ b/tests/gpumd/graphene_dos/dos1.out @@ -1,200 +1,200 @@ -2 2.73964 0.825477 125.267 -4 7.86491 2.64023 129.548 -6 11.7252 4.62707 144.763 -8 11.8501 6.23485 168.675 -10 9.17302 6.97516 188.89 -12 6.56709 6.99683 194.882 -14 6.26107 8.02795 188.489 -16 8.59157 11.5529 180.794 -18 12.2198 15.9908 181.788 -20 15.3101 18.5152 192.984 -22 17.2466 19.5446 205.891 -24 19.1938 21.8492 209.827 -26 22.2979 25.3466 205.6 -28 25.7003 27.0433 205.224 -30 27.5319 26.5007 212.869 -32 27.8579 27.0233 217.65 -34 28.8484 30.2583 213.84 -36 31.1542 33.2795 213.69 -38 32.3915 32.8829 227.892 -40 31.3081 30.2027 246.996 -42 30.9601 28.8999 255.448 -44 34.5395 30.4384 252.609 -46 40.2964 33.4611 247.954 -48 44.1137 36.7035 244.731 -50 44.9373 39.9285 238.95 -52 44.4005 42.4821 229.803 -54 43.4805 43.4739 224.407 -56 42.6472 43.538 232.339 -58 43.2115 44.5427 255.07 -60 45.7551 47.2386 280.785 -62 48.4432 50.4123 294.401 -64 48.9292 52.7393 294.189 -66 47.8638 54.6187 293.105 -68 49.243 57.2772 302.362 -70 55.7877 60.3562 319.429 -72 64.2044 62.1109 334.596 -74 67.8926 62.6613 346.162 -76 65.1925 64.5979 365.902 -78 61.328 68.4354 405.643 -80 61.0494 70.3119 455.628 -82 63.9099 67.6371 482.71 -84 68.2267 64.4041 460.462 -86 74.2846 66.0774 398.965 -88 81.1964 71.0559 334.451 -90 85.4319 73.043 290.985 -92 85.3556 71.1649 263.111 -94 83.8839 71.2991 234.886 -96 84.3909 76.6632 202.417 -98 86.6165 83.5182 173.139 -100 88.7639 88.2129 152.459 -102 91.3163 92.2251 138.241 -104 95.528 96.8225 124.991 -106 99.495 98.6569 108.847 -108 100.258 95.668 89.818 -110 99.5944 92.5168 71.5938 -112 102.154 94.585 58.1932 -114 107.411 100.67 49.5891 -116 109.993 106.77 41.7838 -118 108.89 112.515 31.5839 -120 109.469 118.773 19.9951 -122 115.329 124.003 11.2013 -124 124.282 127.93 9.54937 -126 132.702 133.565 16.5354 -128 138.726 141.194 29.1924 -130 141.684 145.855 42.3221 -132 142.543 145.049 53.0586 -134 144.484 144.027 62.3848 -136 150.351 149.325 72.9747 -138 159.573 160.782 87.2419 -140 169.549 173.901 105.947 -142 181.393 187.828 126.398 -144 201.677 206.63 143.473 -146 232.581 231.548 154.74 -148 261.434 254.222 164.026 -150 269.945 261.433 178.367 -152 255.546 248.883 200.859 -154 233.549 227.393 227.824 -156 216.967 210.961 256.683 -158 205.259 201.842 296.121 -160 193.77 194.053 358.354 -162 182.592 186.538 434.64 -164 173.768 182.015 489.357 -166 167.876 177.705 492.036 -168 164.809 169.987 449.931 -170 163.398 163.295 396.94 -172 161.265 162.646 356.12 -174 158.012 164.368 326.815 -176 156.424 163.967 303.608 -178 157.944 163.307 289.06 -180 159.414 162.689 283.633 -182 157.589 158.074 278.074 -184 155.271 151.186 264.809 -186 157.986 149.383 248.224 -188 164.148 152.731 236.817 -190 164.734 153.129 233.03 -192 155.561 147.148 235.326 -194 143.992 140.257 240.635 -196 139.889 138.644 241.643 -198 145.138 143.142 233.312 -200 154.868 150.108 223.413 -202 163.58 154.916 223.662 -204 167.664 155.751 231.835 -206 166.421 155.271 236.506 -208 162.598 157.583 234.894 -210 159.683 163.332 231.171 -212 158.829 168.644 223.506 -214 159.497 169.324 207.89 -216 161.093 165.506 189.814 -218 163.015 161.37 180.262 -220 165.08 161.008 183.25 -222 167.746 165.28 193.328 -224 170.041 170.986 201.926 -226 168.949 172.357 203.591 -228 163.359 166.223 198.948 -230 156.528 156.361 192.755 -232 152.039 149.553 188.813 -234 149.607 147.817 187.568 -236 147.529 148.488 188.041 -238 146.789 150.492 190.457 -240 149.126 155.029 195.275 -242 152.195 159.954 196.893 -244 150.755 158.982 180.796 -246 143.672 149.438 136.677 -248 136.54 137.868 76.1931 -250 135.114 133.667 26.7392 -252 138.771 138.062 4.05851 -254 143.471 144.25 0.554836 -256 148.345 148.028 1.56028 -258 154.84 152.066 1.39886 -260 161.602 159.03 1.14108 -262 165.696 166.985 1.26983 -264 167.62 172.912 1.24796 -266 169.684 175.415 1.17314 -268 170.656 173.679 1.2022 -270 167.903 168.8 1.18691 -272 163.824 165.42 1.14208 -274 163.614 166.998 1.14888 -276 167.01 170.425 1.15205 -278 168.709 169.748 1.13742 -280 166.863 164.112 1.13961 -282 165.169 158.771 1.14004 -284 166.583 159.649 1.14041 -286 169.917 168.219 1.16735 -288 172.668 179.802 1.20217 -290 173.985 187.373 1.22906 -292 174.688 188.541 1.2647 -294 177.4 187.976 1.31366 -296 191.615 197.634 1.38975 -298 237.447 238.662 1.53746 -300 329.726 327.883 1.77122 -302 453.245 450.928 2.04891 -304 578.246 574.847 2.32707 -306 710.383 704.095 2.6088 -308 884.05 878.536 2.9159 -310 1081.76 1083.19 3.201 -312 1208.6 1214.89 3.32833 -314 1183.36 1185.67 3.1948 -316 1014.34 1011.05 2.82207 -318 762.212 761.472 2.29775 -320 483.377 489.829 1.71436 -322 235.339 243.708 1.18494 -324 75.3945 79.6382 0.810692 -326 14.452 15.0803 0.602325 -328 7.51133 7.59944 0.491537 -330 8.40249 8.74112 0.415094 -332 5.88194 6.04108 0.352605 -334 4.77112 4.87892 0.304685 -336 4.80349 4.9956 0.269233 -338 4.14825 4.25198 0.240048 -340 3.68418 3.6948 0.214618 -342 3.5912 3.6049 0.193346 -344 3.23203 3.22068 0.174575 -346 2.90788 2.87053 0.157585 -348 2.79923 2.78561 0.144211 -350 2.58049 2.57181 0.133714 -352 2.34807 2.31973 0.123733 -354 2.26817 2.23159 0.114496 -356 2.17022 2.10882 0.10617 -358 2.03932 1.94102 0.0977515 -360 1.97407 1.87314 0.0898752 -362 1.89462 1.81421 0.0830955 -364 1.78464 1.72047 0.0766021 -366 1.71647 1.67258 0.0709005 -368 1.64397 1.62255 0.0667942 -370 1.54617 1.53806 0.063495 -372 1.48818 1.48878 0.0607814 -374 1.44999 1.45171 0.0588689 -376 1.39078 1.38254 0.0567352 -378 1.3435 1.33028 0.0541362 -380 1.3091 1.29962 0.0519702 -382 1.265 1.25279 0.0500192 -384 1.23564 1.2147 0.0479835 -386 1.22065 1.1951 0.046398 -388 1.19049 1.1639 0.0448624 -390 1.15856 1.13374 0.0428195 -392 1.13462 1.11571 0.0408629 -394 1.09742 1.08501 0.0389517 -396 1.05622 1.04951 0.0363691 -398 1.03139 1.02813 0.0334179 -400 1.01177 1.00368 0.0304361 +2 0.312581 0.574047 146.875 +4 0.952767 2.40047 137.53 +6 2.43674 5.26815 132.928 +8 4.457 7.66086 133.303 +10 5.9624 7.89988 136.884 +12 6.51584 6.45722 145.004 +14 7.41238 5.9088 155.329 +16 10.2532 7.80242 162.194 +18 14.5179 10.804 166.394 +20 17.9529 12.9331 173.935 +22 19.4485 14.24 185.125 +24 20.0832 15.9027 194.209 +26 21.0763 17.8359 198.474 +28 22.1533 18.8493 200.09 +30 22.6383 18.8335 200.22 +32 23.1683 19.3826 197.76 +34 25.1501 21.6533 194.678 +36 28.5229 24.5626 197.825 +38 31.233 26.6708 211.458 +40 31.8004 29.1635 229.567 +42 31.4769 34.0414 240.716 +44 32.5153 39.5528 240.745 +46 35.1206 41.6258 235.755 +48 37.7222 40.3024 232.785 +50 39.5047 39.8012 233.549 +52 40.967 41.4077 237.338 +54 42.4809 41.9322 243.483 +56 43.7368 40.4985 249.666 +58 44.4832 40.8484 252.969 +60 45.0208 44.7342 253.804 +62 45.8788 48.6394 255.362 +64 47.2764 50.0872 259.439 +66 49.3842 52.4375 266.328 +68 53.0595 59.3441 277.387 +70 58.7177 67.5295 292.746 +72 63.8637 69.8512 308.625 +74 64.639 64.903 324.482 +76 61.6529 59.2171 350.833 +78 60.6453 58.7559 397.362 +80 64.437 62.0565 450.131 +82 68.3316 64.456 474.161 +84 67.4171 65.4798 447.903 +86 64.1296 67.6827 386.822 +88 63.832 71.11 324.925 +90 67.1143 74.3351 280.915 +92 71.7023 78.6412 250.853 +94 77.8097 85.3214 225.777 +96 85.8171 91.0184 203.935 +98 92.4127 91.9207 187.362 +100 95.019 90.5562 175.877 +102 96.8248 92.1252 166.299 +104 101.615 96.0267 154.091 +106 106.847 97.7636 136.193 +108 108.325 97.8675 114.068 +110 108.787 101.378 92.3707 +112 113.888 108.289 73.8073 +114 121.107 112.396 57.672 +116 121.864 111.552 43.2804 +118 115.349 111.21 31.3015 +120 110.962 114.791 21.8932 +122 115.105 118.796 15.3578 +124 124.302 121.252 14.0959 +126 133.003 125.754 19.8224 +128 139.526 132.641 29.6931 +130 143.398 136.55 39.1545 +132 145.025 137.568 47.4178 +134 147.923 143.214 56.9482 +136 154.768 154.59 69.5636 +138 163.472 163.992 85.1927 +140 172.26 171.181 102.176 +142 184.37 187.07 118.951 +144 203.272 215.465 137.797 +146 226.98 245.098 162.59 +148 248.744 263.963 189.41 +150 259.942 268.87 208.141 +152 254.272 260.471 218.768 +154 234.176 242.214 235.344 +156 211.181 223.032 269.322 +158 195.762 209.641 321.002 +160 188.806 199.296 386.202 +162 185.124 187.306 452.51 +164 181.708 174.889 491.739 +166 179.32 165.215 481.207 +168 178.253 160.051 433.775 +170 176.445 161.233 385.161 +172 172.404 167.222 353.031 +174 167.683 170.993 329.218 +176 165.036 168.584 307.7 +178 165.08 164.318 296.223 +180 165.555 162.596 298.883 +182 163.372 161.46 306.112 +184 157.66 157.151 306.698 +186 151.09 148.908 298.892 +188 146.841 138.952 286.578 +190 144.598 131.45 272.054 +192 142.308 129.385 256.185 +194 140.959 131.436 241.935 +196 143.23 135.033 233.803 +198 148.022 140.041 232.953 +200 151.091 145.664 234.208 +202 150.99 148.448 230.225 +204 150.403 147.323 219.586 +206 152.051 145.77 208.899 +208 156.307 146.681 205.866 +210 161.994 149.648 212.216 +212 167.288 153.959 223.796 +214 171.083 160.148 234.327 +216 174.655 168.077 238.101 +218 179.872 175.498 232.937 +220 185.077 178.871 222.919 +222 185.894 176.223 215.74 +224 180.934 169.813 215.044 +226 173.152 164.252 216.879 +228 165.088 161.119 215.595 +230 156.879 157.703 211.021 +232 149.293 151.939 205.995 +234 144.155 145.79 199.242 +236 141.407 142.241 188.573 +238 139.836 141.643 180.315 +240 140.124 143.004 182.946 +242 143.294 146.062 187.717 +244 147.673 149.47 170.328 +246 150.938 150.011 120.906 +248 152.81 146.792 60.5341 +250 153.099 143.299 18.4677 +252 150.95 142.691 2.66993 +254 148.34 144.415 1.0082 +256 149.221 147.187 1.52521 +258 153.04 151.206 1.31379 +260 154.564 155.896 1.20491 +262 151.949 159.273 1.24687 +264 149.589 160.61 1.19861 +266 151.518 161.075 1.16563 +268 156.678 161.738 1.17556 +270 161.601 163.245 1.16453 +272 164.152 166.66 1.15421 +274 164.332 171.807 1.15897 +276 163.808 175.339 1.15751 +278 164.535 173.949 1.15554 +280 166.824 169.667 1.16166 +282 169.379 167.941 1.17034 +284 171.05 170.012 1.18285 +286 171.463 172.042 1.19709 +288 171.184 172.328 1.20672 +290 172.368 173.344 1.21951 +292 176.468 175.731 1.24601 +294 182.538 178.987 1.29138 +296 197.295 194.121 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a/tests/gpumd/graphene_kappa_nemd/compute1.out +++ b/tests/gpumd/graphene_kappa_nemd/compute1.out @@ -1 +1 @@ - 0.000000e+00 3.079145e+02 2.992153e+02 2.984973e+02 3.018556e+02 2.962956e+02 2.950460e+02 2.983256e+02 2.910934e+02 -2.394346e+01 2.329725e+01 + 0.000000e+00 3.088255e+02 3.000489e+02 2.997910e+02 2.965800e+02 3.003042e+02 2.984272e+02 2.991426e+02 2.906080e+02 -2.880725e+01 2.321033e+01 diff --git a/tests/gpumd/graphene_kappa_nemd/shc1.out b/tests/gpumd/graphene_kappa_nemd/shc1.out index c3a30ede3..3cd358acf 100644 --- a/tests/gpumd/graphene_kappa_nemd/shc1.out +++ b/tests/gpumd/graphene_kappa_nemd/shc1.out @@ -1,1499 +1,1499 @@ --0.498 -0.00415931 0.00159888 --0.496 -0.0170242 0.00528358 --0.494 -0.0364856 0.00805857 --0.492 -0.0597201 0.00561744 --0.49 -0.0852683 -0.00671646 --0.488 -0.111668 -0.0327675 --0.486 -0.133096 -0.0742898 --0.484 -0.134983 -0.130096 --0.482 -0.093387 -0.195822 --0.48 0.0195064 -0.264471 --0.478 0.224141 -0.327715 --0.476 0.520021 -0.377758 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