From 310528fa64f9a9fd095a8ca1ebd0eb9b9c11415e Mon Sep 17 00:00:00 2001 From: brucefan1983 Date: Mon, 24 Jun 2024 23:17:49 +0800 Subject: [PATCH] update reference data for regression tests --- tests/gpumd/carbon/thermo1.out | 20 +- tests/gpumd/graphene_dos/dos1.out | 400 +- tests/gpumd/graphene_dos/mvac1.out | 398 +- tests/gpumd/graphene_dos/thermo1.out | 200 +- tests/gpumd/graphene_dos/velocity1.out | 17280 ++++++++--------- tests/gpumd/graphene_kappa_emd/hac1.out | 100 +- tests/gpumd/graphene_kappa_emd/thermo1.out | 200 +- tests/gpumd/graphene_kappa_hnemd/kappa1.out | 2 +- tests/gpumd/graphene_kappa_hnemd/shc1.out | 2998 +-- tests/gpumd/graphene_kappa_hnemd/thermo1.out | 20 +- tests/gpumd/graphene_kappa_nemd/compute1.out | 2 +- tests/gpumd/graphene_kappa_nemd/shc1.out | 2998 +-- tests/gpumd/graphene_kappa_nemd/thermo1.out | 20 +- tests/gpumd/silicon_dispersion/D1.out | 1088 +- tests/gpumd/silicon_dispersion/omega21.out | 6 +- tests/run_tests_zheyong.sh | 50 + 16 files changed, 12916 insertions(+), 12866 deletions(-) create mode 100755 tests/run_tests_zheyong.sh diff --git a/tests/gpumd/carbon/thermo1.out b/tests/gpumd/carbon/thermo1.out index d1d373ac5..a168af5ae 100644 --- a/tests/gpumd/carbon/thermo1.out +++ b/tests/gpumd/carbon/thermo1.out @@ -1,10 +1,10 @@ - 3.0090241580e+02 2.4892601534e+03 -1.6374900222e+05 -4.6353636072e-01 -1.2095264182e-01 2.6626560085e-02 -2.6580438617e-03 -2.8278216195e-01 8.6715028483e-02 7.5200000000e+01 7.5200000000e+01 7.5200000000e+01 - 3.0064084880e+02 2.4870963014e+03 -1.6374684121e+05 -5.3052646172e-01 -1.3275059029e-01 5.9082308984e-04 -4.4429629570e-02 -2.2515849816e-01 1.4142201039e-01 7.5200000000e+01 7.5200000000e+01 7.5200000000e+01 - 2.9886155232e+02 2.4723768056e+03 -1.6373201969e+05 -4.4808539678e-01 -9.9468135211e-02 -5.6430746718e-03 -4.1053194049e-03 -3.0367430875e-01 1.4703902511e-01 7.5200000000e+01 7.5200000000e+01 7.5200000000e+01 - 2.9989111343e+02 2.4808940036e+03 -1.6374058287e+05 -5.1059877508e-01 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-3.2137080847e+05 4.0389464210e-01 3.3911947856e-01 1.9500722682e-01 -6.5598019623e-03 -4.4160240819e-03 -7.5167860503e-02 2.4595100000e+02 4.3026000000e+02 3.3500000000e+00 + 1.7770251705e+02 9.2798206605e+02 -3.2134232259e+05 3.8657066422e-01 3.1811477983e-01 1.9059461200e-01 6.6196942784e-03 -5.8956835389e-03 -3.4099374027e-02 2.4595100000e+02 4.3026000000e+02 3.3500000000e+00 + 1.8381669716e+02 9.5991098628e+02 -3.2133488209e+05 3.5209635315e-01 2.6601439120e-01 1.8675052837e-01 -2.5633102183e-03 1.5002756612e-02 7.6044735274e-03 2.4595100000e+02 4.3026000000e+02 3.3500000000e+00 + 1.8538976625e+02 9.6812572589e+02 -3.2130365989e+05 3.1139842018e-01 2.2181821795e-01 1.7670472497e-01 -2.2051240797e-04 1.2205465748e-04 3.4302710302e-02 2.4595100000e+02 4.3026000000e+02 3.3500000000e+00 + 1.8920690607e+02 9.8805924940e+02 -3.2128446447e+05 2.7051454797e-01 2.0550819552e-01 1.7275411908e-01 -1.0449514026e-02 -6.3864248514e-04 2.6252756275e-02 2.4595100000e+02 4.3026000000e+02 3.3500000000e+00 diff --git a/tests/gpumd/graphene_kappa_nemd/compute1.out b/tests/gpumd/graphene_kappa_nemd/compute1.out index e704613e2..e101d9fdb 100644 --- a/tests/gpumd/graphene_kappa_nemd/compute1.out +++ b/tests/gpumd/graphene_kappa_nemd/compute1.out @@ -1 +1 @@ - 0.000000e+00 3.088075e+02 3.014409e+02 2.990965e+02 2.973956e+02 2.998629e+02 2.956537e+02 2.959526e+02 2.907427e+02 -3.486056e+01 3.852817e+01 + 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 diff --git a/tests/gpumd/graphene_kappa_nemd/shc1.out b/tests/gpumd/graphene_kappa_nemd/shc1.out index 360d36cd2..c3a30ede3 100644 --- a/tests/gpumd/graphene_kappa_nemd/shc1.out +++ b/tests/gpumd/graphene_kappa_nemd/shc1.out @@ -1,1499 +1,1499 @@ --0.498 -8.66644 -55.2897 --0.496 63.9884 -45.9608 --0.494 119.034 -39.0199 --0.492 145.103 -36.8072 --0.49 139.394 -40.6464 --0.488 108.327 -50.6053 --0.486 65.3107 -65.4857 --0.484 26.3499 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--0.24 129.075 -11.8241 --0.238 180.967 9.04082 --0.236 213.554 29.6876 --0.234 218.656 46.5091 --0.232 193.935 56.4646 --0.23 143.76 57.6259 --0.228 78.1817 49.5167 --0.226 10.2334 33.182 --0.224 -47.6522 10.9769 --0.222 -86.8706 -13.8766 --0.22 -104.403 -37.8688 --0.218 -102.642 -57.8011 --0.216 -87.6105 -71.2984 --0.214 -66.3799 -77.1461 --0.212 -44.6629 -75.3984 --0.21 -25.3588 -67.2464 --0.208 -8.43836 -54.6901 --0.206 7.92991 -40.0939 --0.204 25.5883 -25.7183 --0.202 44.8032 -13.3241 --0.2 63.6583 -3.92578 --0.198 78.7073 2.27229 --0.196 86.5392 5.76703 --0.194 85.5038 7.51493 --0.192 76.8218 8.62073 --0.19 64.5916 10.0363 --0.188 54.5975 12.341 --0.186 52.2173 15.6442 --0.184 60.1191 19.6182 --0.182 76.6774 23.648 --0.18 95.9199 27.0564 --0.178 109.264 29.3473 --0.176 108.539 30.3972 --0.174 89.2228 30.5466 --0.172 52.6821 30.5616 --0.17 6.49118 31.4683 --0.168 -37.4787 34.2918 --0.166 -66.6803 39.7683 --0.164 -72.0099 48.0976 --0.162 -50.9854 58.796 --0.16 -8.90369 70.6842 --0.158 42.3744 82.0249 --0.156 87.6372 90.7925 --0.154 112.634 95.0263 --0.152 108.291 93.1967 --0.15 73.5647 84.5167 --0.148 15.9101 69.1397 --0.146 -50.9313 48.1994 --0.144 -111.109 23.6768 --0.142 -151.296 -1.88127 --0.14 -164.184 -25.7417 --0.138 -149.793 -45.3923 --0.136 -114.498 -58.9069 --0.134 -68.3987 -65.2103 --0.132 -22.0286 -64.2064 --0.13 16.6213 -56.7512 --0.128 43.8808 -44.4811 --0.126 60.4449 -29.5282 --0.124 69.7702 -14.1786 --0.122 75.6064 -0.535183 --0.12 79.804 9.76681 --0.118 81.3478 15.756 --0.116 76.9779 17.214 --0.114 63.0456 14.6531 --0.112 37.7342 9.19162 --0.11 2.64252 2.34805 --0.108 -37.0076 -4.22007 --0.106 -73.6952 -8.99453 --0.104 -99.9409 -10.8481 --0.102 -110.758 -9.2291 --0.1 -105.337 -4.25119 --0.098 -87.386 3.32876 --0.096 -64.0031 12.2406 --0.094 -43.3831 20.9158 --0.092 -32.0209 27.753 --0.09 -32.3524 31.3945 --0.088 -41.7957 30.9651 --0.086 -53.6986 26.2344 --0.084 -59.8919 17.6769 --0.082 -53.8505 6.42215 --0.08 -33.2407 -5.89958 --0.078 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152.992 -30.6658 -0.006 143.581 -24.1893 -0.008 120.18 -13.703 -0.01 80.9957 -0.0640571 -0.012 28.1716 15.4688 -0.014 -31.9737 31.3151 -0.016 -90.3171 45.7125 -0.018 -137.355 56.896 -0.02 -165.765 63.3055 -0.022 -172.238 63.8156 -0.024 -158.051 57.9475 -0.026 -128.283 46.0044 -0.028 -90.0287 29.0949 -0.03 -50.2398 9.04232 -0.032 -13.8207 -11.8132 -0.034 17.3285 -30.912 -0.036 43.9141 -45.841 -0.038 67.8337 -54.7053 -0.04 90.4725 -56.4324 -0.042 111.393 -50.9356 -0.044 127.952 -39.0981 -0.046 136.023 -22.5925 -0.048 131.639 -3.61501 -0.05 113.059 15.4087 -0.052 82.4054 32.1384 -0.054 45.9394 44.6377 -0.056 12.5401 51.6273 -0.058 -9.12182 52.6132 -0.06 -13.5027 47.8838 -0.062 -0.0411187 38.4005 -0.064 26.5397 25.6144 -0.066 57.4505 11.2534 -0.068 82.2403 -2.88995 -0.07 91.8346 -15.1712 -0.072 81.4082 -24.3052 -0.074 52.0427 -29.5265 -0.076 10.377 -30.6624 -0.078 -33.669 -28.1229 -0.08 -70.1609 -22.8051 -0.082 -92.0763 -15.9243 -0.084 -96.9382 -8.81278 -0.086 -87.0146 -2.71745 -0.088 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a/tests/gpumd/graphene_kappa_nemd/thermo1.out b/tests/gpumd/graphene_kappa_nemd/thermo1.out index 63bd6e557..d8e89da72 100644 --- a/tests/gpumd/graphene_kappa_nemd/thermo1.out +++ b/tests/gpumd/graphene_kappa_nemd/thermo1.out @@ -1,10 +1,10 @@ - 2.2660407795e+02 1.1716350389e+03 -3.2129193166e+05 4.3894862393e-01 5.1323258442e-01 1.2181306518e-01 9.2868809687e-03 -2.3324558579e-04 3.5366242660e-02 2.4595100000e+02 4.3026000000e+02 3.3500000000e+00 - 2.4406610588e+02 1.2619208094e+03 -3.2100437110e+05 2.8949193300e-01 3.9479372926e-01 6.9957865288e-02 -3.9021282331e-04 4.8628677778e-04 6.0428100111e-02 2.4595100000e+02 4.3026000000e+02 3.3500000000e+00 - 2.6833645406e+02 1.3874083584e+03 -3.2089963939e+05 1.2610029457e-01 1.6118624781e-01 4.1518925391e-02 2.5353956579e-03 1.2203212466e-02 4.0968305011e-02 2.4595100000e+02 4.3026000000e+02 3.3500000000e+00 - 2.8131705376e+02 1.4545233264e+03 -3.2082785822e+05 -1.2863858091e-03 -2.4159285588e-02 1.7540381432e-02 -1.0644479129e-02 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0.0740118 -0.354089 0.0740118 -5.90175e-08 1.23103e-13 -5.90175e-08 -0.133023 0.0609872 -0.133023 -0.020385 0.020385 0.553378 0.0740118 0.0740118 -0.354089 -5.90175e-08 -5.90175e-08 1.22612e-13 -0.133023 -0.133023 0.0609872 --0.354089 0.0740118 0.0740118 0.553378 0.020385 0.020385 -0.0609872 0.133023 0.133023 1.50661e-15 5.90174e-08 5.90174e-08 -0.0740118 -0.354089 0.0740118 0.020385 0.553378 0.020385 0.133023 -0.0609872 0.133023 5.90174e-08 9.7318e-16 5.90174e-08 -0.0740118 0.0740118 -0.354089 0.020385 0.020385 0.553378 0.133023 0.133023 -0.0609872 5.90174e-08 5.90174e-08 1.59443e-15 +0.020385 0.553378 0.020385 0.0740118 -0.354089 0.0740118 -5.90175e-08 1.23104e-13 -5.90175e-08 -0.133023 0.0609872 -0.133023 +0.020385 0.020385 0.553378 0.0740118 0.0740118 -0.354089 -5.90175e-08 -5.90175e-08 1.22613e-13 -0.133023 -0.133023 0.0609872 +-0.354089 0.0740118 0.0740118 0.553378 0.020385 0.020385 -0.0609872 0.133023 0.133023 1.50487e-15 5.90174e-08 5.90174e-08 +0.0740118 -0.354089 0.0740118 0.020385 0.553378 0.020385 0.133023 -0.0609872 0.133023 5.90174e-08 9.71445e-16 5.90174e-08 +0.0740118 0.0740118 -0.354089 0.020385 0.020385 0.553378 0.133023 0.133023 -0.0609872 5.90174e-08 5.90174e-08 1.59269e-15 0.553822 0.0207831 0.0207831 -0.349388 0.0757943 0.0757943 1.20537e-13 -5.80597e-08 -5.80597e-08 0.0636274 -0.133718 -0.133718 0.0207831 0.553822 0.0207831 0.0757943 -0.349388 0.0757943 -5.80597e-08 1.21104e-13 -5.80597e-08 -0.133718 0.0636274 -0.133718 0.0207831 0.0207831 0.553822 0.0757943 0.0757943 -0.349388 -5.80597e-08 -5.80597e-08 1.20623e-13 -0.133718 -0.133718 0.0636274 @@ -2221,18 +2221,18 @@ 0.555921 0.0226654 0.0226654 -0.325566 0.0846276 0.0846276 1.08819e-13 -5.24154e-08 -5.24154e-08 0.0777664 -0.136394 -0.136394 0.0226654 0.555921 0.0226654 0.0846276 -0.325566 0.0846276 -5.24154e-08 1.0933e-13 -5.24154e-08 -0.136394 0.0777664 -0.136394 0.0226654 0.0226654 0.555921 0.0846276 0.0846276 -0.325566 -5.24154e-08 -5.24154e-08 1.08898e-13 -0.136394 -0.136394 0.0777664 --0.325566 0.0846276 0.0846276 0.555921 0.0226654 0.0226654 -0.0777664 0.136394 0.136394 1.33834e-15 5.24153e-08 5.24153e-08 -0.0846276 -0.325566 0.0846276 0.0226654 0.555921 0.0226654 0.136394 -0.0777664 0.136394 5.24153e-08 8.66494e-16 5.24153e-08 -0.0846276 0.0846276 -0.325566 0.0226654 0.0226654 0.555921 0.136394 0.136394 -0.0777664 5.24153e-08 5.24153e-08 1.41618e-15 +-0.325566 0.0846276 0.0846276 0.555921 0.0226654 0.0226654 -0.0777664 0.136394 0.136394 1.34007e-15 5.24153e-08 5.24153e-08 +0.0846276 -0.325566 0.0846276 0.0226654 0.555921 0.0226654 0.136394 -0.0777664 0.136394 5.24153e-08 8.67362e-16 5.24153e-08 +0.0846276 0.0846276 -0.325566 0.0226654 0.0226654 0.555921 0.136394 0.136394 -0.0777664 5.24153e-08 5.24153e-08 1.41965e-15 0.556314 0.0230175 0.0230175 -0.320751 0.0863701 0.0863701 1.06135e-13 -5.11233e-08 -5.11233e-08 0.0807801 -0.136768 -0.136768 0.0230175 0.556314 0.0230175 0.0863701 -0.320751 0.0863701 -5.11233e-08 1.06635e-13 -5.11233e-08 -0.136768 0.0807801 -0.136768 0.0230175 0.0230175 0.556314 0.0863701 0.0863701 -0.320751 -5.11233e-08 -5.11233e-08 1.06212e-13 -0.136768 -0.136768 0.0807801 -0.320751 0.0863701 0.0863701 0.556314 0.0230175 0.0230175 -0.0807801 0.136768 0.136768 1.30798e-15 5.11233e-08 5.11233e-08 0.0863701 -0.320751 0.0863701 0.0230175 0.556314 0.0230175 0.136768 -0.0807801 0.136768 5.11233e-08 8.45244e-16 5.11233e-08 0.0863701 0.0863701 -0.320751 0.0230175 0.0230175 0.556314 0.136768 0.136768 -0.0807801 5.11233e-08 5.11233e-08 1.38388e-15 -0.556697 0.0233606 0.0233606 -0.315925 0.0881019 0.0881019 1.03346e-13 -4.97798e-08 -4.97798e-08 0.0838551 -0.137089 -0.137089 -0.0233606 0.556697 0.0233606 0.0881019 -0.315925 0.0881019 -4.97798e-08 1.03834e-13 -4.97798e-08 -0.137089 0.0838551 -0.137089 -0.0233606 0.0233606 0.556697 0.0881019 0.0881019 -0.315925 -4.97798e-08 -4.97798e-08 1.03422e-13 -0.137089 -0.137089 0.0838551 +0.556697 0.0233606 0.0233606 -0.315925 0.0881019 0.0881019 1.03344e-13 -4.97798e-08 -4.97798e-08 0.0838551 -0.137089 -0.137089 +0.0233606 0.556697 0.0233606 0.0881019 -0.315925 0.0881019 -4.97798e-08 1.03833e-13 -4.97798e-08 -0.137089 0.0838551 -0.137089 +0.0233606 0.0233606 0.556697 0.0881019 0.0881019 -0.315925 -4.97798e-08 -4.97798e-08 1.03421e-13 -0.137089 -0.137089 0.0838551 -0.315925 0.0881019 0.0881019 0.556697 0.0233606 0.0233606 -0.0838551 0.137089 0.137089 1.26938e-15 4.97798e-08 4.97798e-08 0.0881019 -0.315925 0.0881019 0.0233606 0.556697 0.0233606 0.137089 -0.0838551 0.137089 4.97798e-08 8.19657e-16 4.97798e-08 0.0881019 0.0881019 -0.315925 0.0233606 0.0233606 0.556697 0.137089 0.137089 -0.0838551 4.97798e-08 4.97798e-08 1.34549e-15 @@ -2251,12 +2251,12 @@ 0.557781 0.0243329 0.0243329 -0.30139 0.0932207 0.0932207 9.43651e-14 -4.54542e-08 -4.54542e-08 0.0934432 -0.137733 -0.137733 0.0243329 0.557781 0.0243329 0.0932207 -0.30139 0.0932207 -4.54542e-08 9.48087e-14 -4.54542e-08 -0.137733 0.0934432 -0.137733 0.0243329 0.0243329 0.557781 0.0932207 0.0932207 -0.30139 -4.54542e-08 -4.54542e-08 9.44342e-14 -0.137733 -0.137733 0.0934432 --0.30139 0.0932207 0.0932207 0.557781 0.0243329 0.0243329 -0.0934432 0.137733 0.137733 1.15749e-15 4.54542e-08 4.54542e-08 -0.0932207 -0.30139 0.0932207 0.0243329 0.557781 0.0243329 0.137733 -0.0934432 0.137733 4.54542e-08 7.49401e-16 4.54542e-08 -0.0932207 0.0932207 -0.30139 0.0243329 0.0243329 0.557781 0.137733 0.137733 -0.0934432 4.54542e-08 4.54542e-08 1.22732e-15 +-0.30139 0.0932207 0.0932207 0.557781 0.0243329 0.0243329 -0.0934432 0.137733 0.137733 1.1588e-15 4.54542e-08 4.54542e-08 +0.0932207 -0.30139 0.0932207 0.0243329 0.557781 0.0243329 0.137733 -0.0934432 0.137733 4.54542e-08 7.49834e-16 4.54542e-08 +0.0932207 0.0932207 -0.30139 0.0243329 0.0243329 0.557781 0.137733 0.137733 -0.0934432 4.54542e-08 4.54542e-08 1.22818e-15 0.55812 0.0246368 0.0246368 -0.296533 0.0948976 0.0948976 9.11779e-14 -4.39188e-08 -4.39188e-08 0.0967587 -0.137842 -0.137842 -0.0246368 0.55812 0.0246368 0.0948976 -0.296533 0.0948976 -4.39188e-08 9.16086e-14 -4.39188e-08 -0.137842 0.0967587 -0.137842 -0.0246368 0.0246368 0.55812 0.0948976 0.0948976 -0.296533 -4.39188e-08 -4.39188e-08 9.12445e-14 -0.137842 -0.137842 0.0967587 +0.0246368 0.55812 0.0246368 0.0948976 -0.296533 0.0948976 -4.39188e-08 9.16077e-14 -4.39188e-08 -0.137842 0.0967587 -0.137842 +0.0246368 0.0246368 0.55812 0.0948976 0.0948976 -0.296533 -4.39188e-08 -4.39188e-08 9.12436e-14 -0.137842 -0.137842 0.0967587 -0.296533 0.0948976 0.0948976 0.55812 0.0246368 0.0246368 -0.0967587 0.137842 0.137842 1.12063e-15 4.39188e-08 4.39188e-08 0.0948976 -0.296533 0.0948976 0.0246368 0.55812 0.0246368 0.137842 -0.0967587 0.137842 4.39188e-08 7.24247e-16 4.39188e-08 0.0948976 0.0948976 -0.296533 0.0246368 0.0246368 0.55812 0.137842 0.137842 -0.0967587 4.39188e-08 4.39188e-08 1.1872e-15 @@ -2278,15 +2278,15 @@ -0.281952 0.0998241 0.0998241 0.559065 0.0254839 0.0254839 -0.107056 0.137856 0.137856 9.96165e-16 3.90537e-08 3.90537e-08 0.0998241 -0.281952 0.0998241 0.0254839 0.559065 0.0254839 0.137856 -0.107056 0.137856 3.90537e-08 6.44883e-16 3.90537e-08 0.0998241 0.0998241 -0.281952 0.0254839 0.0254839 0.559065 0.137856 0.137856 -0.107056 3.90537e-08 3.90537e-08 1.05601e-15 -0.559355 0.0257437 0.0257437 -0.277094 0.101428 0.101428 7.75408e-14 -3.73512e-08 -3.73512e-08 0.110603 -0.137756 -0.137756 -0.0257437 0.559355 0.0257437 0.101428 -0.277094 0.101428 -3.73512e-08 7.79073e-14 -3.73512e-08 -0.137756 0.110603 -0.137756 -0.0257437 0.0257437 0.559355 0.101428 0.101428 -0.277094 -3.73512e-08 -3.73512e-08 7.75974e-14 -0.137756 -0.137756 0.110603 +0.559355 0.0257437 0.0257437 -0.277094 0.101428 0.101428 7.75417e-14 -3.73512e-08 -3.73512e-08 0.110603 -0.137756 -0.137756 +0.0257437 0.559355 0.0257437 0.101428 -0.277094 0.101428 -3.73512e-08 7.79082e-14 -3.73512e-08 -0.137756 0.110603 -0.137756 +0.0257437 0.0257437 0.559355 0.101428 0.101428 -0.277094 -3.73512e-08 -3.73512e-08 7.75985e-14 -0.137756 -0.137756 0.110603 -0.277094 0.101428 0.101428 0.559355 0.0257437 0.0257437 -0.110603 0.137756 0.137756 9.567e-16 3.73511e-08 3.73511e-08 0.101428 -0.277094 0.101428 0.0257437 0.559355 0.0257437 0.137756 -0.110603 0.137756 3.73511e-08 6.18429e-16 3.73511e-08 0.101428 0.101428 -0.277094 0.0257437 0.0257437 0.559355 0.137756 0.137756 -0.110603 3.73511e-08 3.73511e-08 1.01221e-15 -0.559631 0.0259918 0.0259918 -0.272241 0.10301 0.10301 7.393e-14 -3.5611e-08 -3.5611e-08 0.114206 -0.137606 -0.137606 -0.0259918 0.559631 0.0259918 0.10301 -0.272241 0.10301 -3.5611e-08 7.42791e-14 -3.5611e-08 -0.137606 0.114206 -0.137606 -0.0259918 0.0259918 0.559631 0.10301 0.10301 -0.272241 -3.5611e-08 -3.5611e-08 7.39847e-14 -0.137606 -0.137606 0.114206 +0.559631 0.0259918 0.0259918 -0.272241 0.10301 0.10301 7.39291e-14 -3.5611e-08 -3.5611e-08 0.114206 -0.137606 -0.137606 +0.0259918 0.559631 0.0259918 0.10301 -0.272241 0.10301 -3.5611e-08 7.42774e-14 -3.5611e-08 -0.137606 0.114206 -0.137606 +0.0259918 0.0259918 0.559631 0.10301 0.10301 -0.272241 -3.5611e-08 -3.5611e-08 7.39829e-14 -0.137606 -0.137606 0.114206 -0.272241 0.10301 0.10301 0.559631 0.0259918 0.0259918 -0.114206 0.137606 0.137606 9.08561e-16 3.56109e-08 3.56109e-08 0.10301 -0.272241 0.10301 0.0259918 0.559631 0.0259918 0.137606 -0.114206 0.137606 3.56109e-08 5.87638e-16 3.56109e-08 0.10301 0.10301 -0.272241 0.0259918 0.0259918 0.559631 0.137606 0.137606 -0.114206 3.56109e-08 3.56109e-08 9.62772e-16 diff --git a/tests/gpumd/silicon_dispersion/omega21.out b/tests/gpumd/silicon_dispersion/omega21.out index dfe7db25c..7387a71de 100644 --- a/tests/gpumd/silicon_dispersion/omega21.out +++ b/tests/gpumd/silicon_dispersion/omega21.out @@ -1,4 +1,4 @@ -8.36776e-12 2.111e-09 3.60528e-09 10239.9 10239.9 10239.9 +8.90611e-12 2.11133e-09 3.60535e-09 10239.9 10239.9 10239.9 0.406036 0.406037 0.839566 10239.4 10239.6 10239.6 1.62386 1.62387 3.35787 10238.1 10238.7 10238.7 3.65271 3.65272 7.55389 10235.8 10237.2 10237.2 @@ -297,8 +297,8 @@ 1.99859 4.11253 10.6024 10234.6 10236.9 10237.6 0.888352 1.8275 4.71489 10237.5 10238.5 10238.9 0.222099 0.456829 1.17912 10239.3 10239.5 10239.6 -8.36776e-12 2.111e-09 3.60528e-09 10239.9 10239.9 10239.9 -8.36776e-12 2.111e-09 3.60528e-09 10239.9 10239.9 10239.9 +8.90611e-12 2.11133e-09 3.60535e-09 10239.9 10239.9 10239.9 +8.90611e-12 2.11133e-09 3.60535e-09 10239.9 10239.9 10239.9 0.200214 0.200214 0.838293 10239.4 10239.7 10239.7 0.8007 0.8007 3.3528 10238.2 10239.1 10239.1 1.80098 1.80098 7.54235 10236.2 10238.2 10238.2 diff --git a/tests/run_tests_zheyong.sh b/tests/run_tests_zheyong.sh new file mode 100755 index 000000000..2cb97298e --- /dev/null +++ b/tests/run_tests_zheyong.sh @@ -0,0 +1,50 @@ +cd gpumd/graphene_dos +echo "#### graphene_dos" +../../../src/gpumd > /dev/null +diff -q thermo.out thermo1.out +diff -q mvac.out mvac1.out +diff -q dos.out dos1.out +diff -q velocity.out velocity1.out +rm thermo.out dos.out mvac.out velocity.out +cd ../.. + +cd gpumd/graphene_kappa_emd +echo "#### graphene_kappa_emd" +../../../src/gpumd > /dev/null +diff -q thermo.out thermo1.out +diff -q hac.out hac1.out +rm thermo.out hac.out +cd ../.. + +cd gpumd/graphene_kappa_nemd +echo "#### graphene_kappa_nemd" +../../../src/gpumd > /dev/null +diff -q thermo.out thermo1.out +diff -q compute.out compute1.out +diff -q shc.out shc1.out +rm thermo.out compute.out shc.out +cd ../.. + +cd gpumd/graphene_kappa_hnemd +echo "#### graphene_kappa_hnemd" +../../../src/gpumd > /dev/null +diff -q thermo.out thermo1.out +diff -q kappa.out kappa1.out +diff -q shc.out shc1.out +rm thermo.out kappa.out shc.out +cd ../.. + +cd gpumd/silicon_dispersion +echo "#### silicon_dispersion" +../../../src/gpumd > /dev/null +diff -q omega2.out omega21.out +rm D.out omega2.out +cd ../.. + +cd gpumd/carbon +echo "#### carbon" +../../../src/gpumd > /dev/null +diff -q thermo.out thermo1.out +diff -q neighbor.out neighbor1.out +rm thermo.out neighbor.out +cd ../..