Dear colleagues, After installation of 4.0.5 on my MacBook, all is fine after testing with gmxtest 4.0.4 (except for the [0-4]2[0-4] kernel errors that are noted in http://oldwiki.gromacs.org/index.php/Test-set)
But after install on Cray XD1, all is well except the kernel errors, AND bad virial errors in these: FAILED. Check files in aminoacids FAILED. Check files in field FAILED. Check files in tip4p FAILED. Check files in tip4pflex FAILED. Check files in water I know that the oldwiki says " It is normal for GROMACS 4.0-4.0.5 to fail gmxtest-4.0.4 on tip4p, tip4pflex, perhaps some others,..." but I just wanted to check for sure that these errors are in the gmxtest, and not my installation. the energies are fine, but the checkvir.out for the water test results in the following: Vir-ZY step 23: -132.302, step 23: -130.526 Vir-YZ step 24: -46.1021, step 24: -45.3469 Vir-XZ step 30: -3955.79, step 30: -3909.04 Vir-ZX step 30: -3953.66, step 30: -3908.28 Vir-ZZ step 30: -4260.19, step 30: -4381.16 Vir-XZ step 31: -3754.27, step 31: -3700.21 Vir-ZX step 31: -3752.9, step 31: -3701.78 Vir-ZZ step 31: -3976.42, step 31: -4100.35 Vir-XZ step 32: -3234.1, step 32: -3170.21 Vir-ZX step 32: -3232.99, step 32: -3170.8 Vir-ZY step 32: -522.406, step 32: -528.714 Vir-ZZ step 32: -3343.25, step 32: -3476.03 Vir-XY step 33: 190.88, step 33: 193.219 Vir-XZ step 33: -2207.41, step 33: -2132.02 Vir-YZ step 33: -296.469, step 33: -308.25 Vir-ZX step 33: -2207.1, step 33: -2130.68 Vir-ZY step 33: -297.242, step 33: -308.24 Vir-ZZ step 33: -3395.03, step 33: -3528.7 Vir-XZ step 34: -1261.6, step 34: -1169.32 Vir-YZ step 34: 253.726, step 34: 241.23 Vir-ZX step 34: -1260.16, step 34: -1171.26 Vir-ZY step 34: 255.451, step 34: 240.019 Vir-ZZ step 34: -4326.35, step 34: -4443.42 Vir-XZ step 35: -733.406, step 35: -628.372 Vir-YZ step 35: 984.893, step 35: 970.402 Vir-ZX step 35: -734.102, step 35: -629.179 Vir-ZY step 35: 984.288, step 35: 970.839 Vir-ZZ step 35: -5252.03, step 35: -5375.68 Vir-XZ step 36: -563.935, step 36: -447.161 Vir-ZX step 36: -562.932, step 36: -445.203 Vir-ZZ step 36: -5485.69, step 36: -5641.42 Vir-XY step 37: 1808.55, step 37: 1779.78 Vir-XZ step 37: -518.982, step 37: -412.322 Vir-YX step 37: 1808.47, step 37: 1780.3 Vir-YZ step 37: 1023.48, step 37: 1050.7 Vir-ZX step 37: -518.936, step 37: -412.305 Vir-ZY step 37: 1023.99, step 37: 1051.44 Vir-ZZ step 37: -5184.18, step 37: -5410.04 Vir-XY step 38: 1039.88, step 38: 1024 Vir-XZ step 38: -276.865, step 38: -193.253 Vir-YX step 38: 1039.43, step 38: 1023.67 Vir-YZ step 38: 535.852, step 38: 632.737 Vir-ZX step 38: -277.38, step 38: -192.959 Vir-ZY step 38: 535.738, step 38: 632.855 Vir-ZZ step 38: -4845.03, step 38: -5123.82 Pressure (bar) step 39: 77135.4, step 39: 78214.5 Vir-XY step 39: 272.697, step 39: 300.437 Vir-XZ step 39: 113.03, step 39: 134.648 Vir-YX step 39: 273.549, step 39: 300.282 Vir-YY step 39: -12353.4, step 39: -12634.1 Vir-YZ step 39: -86.8086, step 39: 96.9297 Vir-ZX step 39: 114.745, step 39: 135.612 Vir-ZY step 39: -86.5166, step 39: 98.2657 Vir-ZZ step 39: -4626.46, step 39: -4880.27 Pressure (bar) step 40: 76118.8, step 40: 76922.9 Vir-XY step 40: 28.5289, step 40: 90.0801 Vir-XZ step 40: -1032.5, step 40: -1186.33 Vir-YX step 40: 27.8441, step 40: 89.0082 Vir-YY step 40: -11921.6, step 40: -12276.8 Vir-YZ step 40: -354.577, step 40: -80.0877 Vir-ZX step 40: -1031.82, step 40: -1185.84 Vir-ZY step 40: -355.184, step 40: -79.8926 Vir-XY step 41: -256.858, step 41: -58.3765 Vir-XZ step 41: -157.337, step 41: -333.937 Vir-YX step 41: -256.052, step 41: -57.9436 Vir-YY step 41: -11814.6, step 41: -12075.3 Vir-YZ step 41: -393.582, step 41: -123.112 Vir-ZX step 41: -157.198, step 41: -334.432 Vir-ZY step 41: -393.264, step 41: -124.242 Vir-ZZ step 41: -2190.59, step 41: -2163.87 Vir-XX step 42: -12342.2, step 42: -12485.4 Vir-XY step 42: -529.83, step 42: -230.243 Vir-XZ step 42: 1382.87, step 42: 1254.87 Vir-YX step 42: -531.684, step 42: -229.925 Vir-YZ step 42: -782.548, step 42: -609.416 Vir-ZX step 42: 1381.31, step 42: 1254.65 Vir-ZY step 42: -783.091, step 42: -609.663 Vir-ZZ step 42: -601.758, step 42: -679.94 Pressure (bar) step 43: 59922.1, step 43: 60705.1 Vir-XX step 43: -10707.8, step 43: -10946.3 Vir-XY step 43: -1138.7, step 43: -896.666 Vir-XZ step 43: 2385.12, step 43: 2301.16 Vir-YX step 43: -1139.06, step 43: -898.088 Vir-YZ step 43: -1426.5, step 43: -1367 Vir-ZX step 43: 2383.65, step 43: 2301.23 Vir-ZY step 43: -1426.9, step 43: -1366.28 Vir-ZZ step 43: 955.955, step 43: 697.018 Pressure (bar) step 44: 51604.7, step 44: 52918.7 Vir-XX step 44: -8958.9, step 44: -9270.15 Vir-XY step 44: -1737.15, step 44: -1670.68 Vir-XZ step 44: 2492.2, step 44: 2361.59 Vir-YX step 44: -1737.38, step 44: -1671.91 Vir-YY step 44: -4254.76, step 44: -4337.05 Vir-ZX step 44: 2492.09, step 44: 2360.84 Vir-ZZ step 44: 1750.38, step 44: 1380.74 Pressure (bar) step 45: 45928.5, step 45: 47411.2 Vir-XX step 45: -7311.26, step 45: -7518.85 Vir-XY step 45: -1878.87, step 45: -1964.91 Vir-XZ step 45: 1869, step 45: 1760.99 Vir-YX step 45: -1878.59, step 45: -1964.57 Vir-YY step 45: -2732.33, step 45: -3002.29 Vir-YZ step 45: -1477.76, step 45: -1554.38 Vir-ZX step 45: 1867.51, step 45: 1762.29 Vir-ZY step 45: -1479.22, step 45: -1554 Vir-ZZ step 45: 1713.96, step 45: 1330.91 Pressure (bar) step 46: 42430.9, step 46: 43616.7 Vir-XY step 46: -2107.65, step 46: -2271.88 Vir-XZ step 46: 798.872, step 46: 727.563 Vir-YX step 46: -2109.74, step 46: -2272.1 Vir-YY step 46: -1768.94, step 46: -2089.67 Vir-YZ step 46: -1332.56, step 46: -1408.74 Vir-ZX step 46: 800.354, step 46: 724.807 Vir-ZY step 46: -1330.64, step 46: -1409.12 Vir-ZZ step 46: 1143.19, step 46: 852.741 Vir-XX step 47: -5618.44, step 47: -5536.34 Vir-XY step 47: -2469.99, step 47: -2566.83 Vir-XZ step 47: -326.209, step 47: -432.586 Vir-YX step 47: -2470.87, step 47: -2567.3 Vir-YY step 47: -1102.94, step 47: -1312.51 Vir-ZX step 47: -328.885, step 47: -434.294 Vir-ZZ step 47: -20.5518, step 47: -72.1807 Pressure (bar) step 48: 43223.2, step 48: 42524.7 Vir-XX step 48: -5354.39, step 48: -5143.36 Vir-XY step 48: -2809.38, step 48: -2736.35 Vir-XZ step 48: -651.573, step 48: -817.92 Vir-YX step 48: -2810.75, step 48: -2734.92 Vir-YY step 48: -1143.24, step 48: -1095.92 Vir-YZ step 48: -1053.42, step 48: -930.663 Vir-ZX step 48: -651.381, step 48: -817.185 Vir-ZY step 48: -1054.32, step 48: -931.654 Vir-ZZ step 48: -1973.21, step 48: -1774.21 Pressure (bar) step 49: 46073.2, step 49: 44880.8 Vir-XX step 49: -6020.39, step 49: -5770.05 Vir-XY step 49: -2904.9, step 49: -2625.09 Vir-XZ step 49: -77.2606, step 49: -351.229 Vir-YX step 49: -2903.51, step 49: -2623.71 Vir-YY step 49: -1061.57, step 49: -957.809 Vir-YZ step 49: -1163.56, step 49: -917.527 Vir-ZX step 49: -76.4861, step 49: -350.882 Vir-ZY step 49: -1163.53, step 49: -918.895 Vir-ZZ step 49: -3378.99, step 49: -3031.39 Pressure (bar) step 50: 46893.3, step 50: 44950.2 Vir-XX step 50: -6211.69, step 50: -6027.86 Vir-XY step 50: -2423.21, step 50: -1865.56 Vir-XZ step 50: 667.327, step 50: 480.726 Vir-YX step 50: -2422.22, step 50: -1865.69 Vir-YY step 50: -3194.86, step 50: -2817.2 Vir-YZ step 50: -2208.7, step 50: -2647.63 Vir-ZX step 50: 667.878, step 50: 481.076 Vir-ZY step 50: -2207.77, step 50: -2648.09 Vir-ZZ step 50: -1482.41, step 50: -967.051 I just wanted to be sure that these diverging errors are actually errors in the test, (especially since I got NO such errors on the MacBook install of the exact same source files.) Thanks very much for your help. Dean -- Dr. Dean Cuebas, Associate Prof of Chemistry deancue...@missouristate.edu, Ph 417-836-8567 FAX 417-836-5507 Dept. of Chemistry, Missouri State University Springfield, Missouri 65897 _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php