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--- > Etot = -234217.9535 EKtot = 54902.7461 EPtot = -289120.6996 111c111 < EELEC = -348445.8550 EHBOND = 0. RESTRAINT = 0. --- > EELEC = -348445.8549 EHBOND = 0. RESTRAINT = 0. 2. Benchmark: hb File: bench.hb.out.dif 78,81c78,81 < Etot = -97461.3670 EKtot = 27563.9306 EPtot = -125025.2975 < BOND = 1636.7016 ANGLE = 4931.4781 DIHED = 5418.6881 < 1-4 NB = 2093.3861 1-4 EEL = 29303.0867 VDWAALS = 10389.3302 < EELEC = -178797.9683 EHBOND = 0. RESTRAINT = 0. --- > Etot = -97461.3673 EKtot = 27563.9307 EPtot = -125025.2980 > BOND = 1636.7016 ANGLE = 4931.4782 DIHED = 5418.6881 > 1-4 NB = 2093.3861 1-4 EEL = 29303.0867 VDWAALS = 10389.3303 > EELEC = -178797.9690 EHBOND = 0. RESTRAINT = 0. 84,87c84,87 < Etot = -97462.0628 EKtot = 27588.1463 EPtot = -125050.2091 < BOND = 1653.1482 ANGLE = 4810.9659 DIHED = 5412.5285 < 1-4 NB = 2122.7479 1-4 EEL = 29314.8959 VDWAALS = 10728.3723 < EELEC = -179092.8678 EHBOND = 0. RESTRAINT = 0. --- > Etot = -97462.0633 EKtot = 27588.1481 EPtot = -125050.2114 > BOND = 1653.1483 ANGLE = 4810.9660 DIHED = 5412.5286 > 1-4 NB = 2122.7480 1-4 EEL = 29314.8960 VDWAALS = 10728.3710 > EELEC = -179092.8692 EHBOND = 0. RESTRAINT = 0. 90,93c90,93 < Etot = -97460.6194 EKtot = 27763.8663 EPtot = -125224.4856 < BOND = 1655.1222 ANGLE = 4833.4214 DIHED = 5369.3648 < 1-4 NB = 2121.5899 1-4 EEL = 29303.1234 VDWAALS = 10723.7589 < EELEC = -179230.8662 EHBOND = 0. RESTRAINT = 0. --- > Etot = -97460.6124 EKtot = 27763.8586 EPtot = -125224.4710 > BOND = 1655.1219 ANGLE = 4833.4212 DIHED = 5369.3651 > 1-4 NB = 2121.5899 1-4 EEL = 29303.1233 VDWAALS = 10723.7619 > EELEC = -179230.8544 EHBOND = 0. RESTRAINT = 0. 96,99c96,99 < Etot = -97458.4271 EKtot = 27568.7383 EPtot = -125027.1654 < BOND = 1624.9539 ANGLE = 4879.7318 DIHED = 5381.1618 < 1-4 NB = 2107.9490 1-4 EEL = 29313.2300 VDWAALS = 10784.0282 < EELEC = -179118.2201 EHBOND = 0. RESTRAINT = 0. --- > Etot = -97458.4334 EKtot = 27568.7213 EPtot = -125027.1547 > BOND = 1624.9528 ANGLE = 4879.7304 DIHED = 5381.1623 > 1-4 NB = 2107.9494 1-4 EEL = 29313.2315 VDWAALS = 10784.0294 > EELEC = -179118.2104 EHBOND = 0. RESTRAINT = 0. 102,105c102,105 < Etot = -97456.2847 EKtot = 27565.4602 EPtot = -125021.7449 < BOND = 1608.6611 ANGLE = 4874.3358 DIHED = 5423.5868 < 1-4 NB = 2133.5063 1-4 EEL = 29293.4952 VDWAALS = 10537.7739 < EELEC = -178893.1041 EHBOND = 0. RESTRAINT = 0. --- > Etot = -97456.2845 EKtot = 27565.2028 EPtot = -125021.4873 > BOND = 1608.6617 ANGLE = 4874.3434 DIHED = 5423.5979 > 1-4 NB = 2133.5056 1-4 EEL = 29293.4975 VDWAALS = 10537.7035 > EELEC = -178892.7970 EHBOND = 0. RESTRAINT = 0. 109,112c109,112 < Etot = -97460.7330 EKtot = 27680.7405 EPtot = -125141.4735 < BOND = 1626.3583 ANGLE = 4859.0349 DIHED = 5387.9010 < 1-4 NB = 2115.9788 1-4 EEL = 29289.3020 VDWAALS = 10613.7831 < EELEC = -179033.8317 EHBOND = 0. RESTRAINT = 0. --- > Etot = -97460.7336 EKtot = 27680.7401 EPtot = -125141.4737 > BOND = 1626.3586 ANGLE = 4859.0352 DIHED = 5387.9012 > 1-4 NB = 2115.9786 1-4 EEL = 29289.3018 VDWAALS = 10613.7726 > EELEC = -179033.8216 EHBOND = 0. RESTRAINT = 0. 116,119c116,119 < Etot = 1.5412 EKtot = 106.1874 EPtot = 106.3567 < BOND = 29.5935 ANGLE = 37.3044 DIHED = 25.6279 < 1-4 NB = 15.4221 1-4 EEL = 35.4767 VDWAALS = 129.6679 < EELEC = 161.1560 EHBOND = 0. RESTRAINT = 0. --- > Etot = 1.5410 EKtot = 106.1863 EPtot = 106.3557 > BOND = 29.5938 ANGLE = 37.3044 DIHED = 25.6280 > 1-4 NB = 15.4218 1-4 EEL = 35.4771 VDWAALS = 129.6646 > EELEC = 161.1628 EHBOND = 0. RESTRAINT = 0. 3. Benchmark: jac Filename: bench.jac.out.dif 18d17 < a=62.2, b=62.2, c=62.2, 125c124 < Etot = -58173.566 EKtot = 14196.823 EPtot = -72370.389 --- > Etot = -58173.566 EKtot = 14196.824 EPtot = -72370.390 127,128c126,127 < 1-4 NB = 542.726 1-4 EEL = 6603.211 VDWAALS = 8342.386 < EELEC = -90449.058 EHBOND = 0. RESTRAINT = 0. --- > 1-4 NB = 542.726 1-4 EEL = 6603.211 VDWAALS = 8342.387 > EELEC = -90449.059 EHBOND = 0. RESTRAINT = 0. 131c130 < Etot = -58174.039 EKtot = 14277.263 EPtot = -72451.303 --- > Etot = -58174.037 EKtot = 14277.269 EPtot = -72451.306 133,134c132,133 < 1-4 NB = 539.871 1-4 EEL = 6587.210 VDWAALS = 8419.440 < EELEC = -90625.797 EHBOND = 0. RESTRAINT = 0. --- > 1-4 NB = 539.871 1-4 EEL = 6587.210 VDWAALS = 8419.439 > EELEC = -90625.799 EHBOND = 0. RESTRAINT = 0. 138,141c137,140 < Etot = -58174.071 EKtot = 14165.178 EPtot = -72339.249 < BOND = 442.771 ANGLE = 1147.687 DIHED = 995.589 < 1-4 NB = 562.376 1-4 EEL = 6614.858 VDWAALS = 8290.663 < EELEC = -90393.195 EHBOND = 0. RESTRAINT = 0. --- > Etot = -58174.078 EKtot = 14165.206 EPtot = -72339.284 > BOND = 442.771 ANGLE = 1147.686 DIHED = 995.589 > 1-4 NB = 562.376 1-4 EEL = 6614.858 VDWAALS = 8290.676 > EELEC = -90393.243 EHBOND = 0. RESTRAINT = 0. 145,146c144,145 < Etot = -58173.320 EKtot = 14222.198 EPtot = -72395.518 < BOND = 422.572 ANGLE = 1166.021 DIHED = 976.669 --- > Etot = -58173.320 EKtot = 14222.197 EPtot = -72395.518 > BOND = 422.571 ANGLE = 1166.021 DIHED = 976.669 4. Benchmark: trx Filename: bench.trx.out.dif 91c91 < Etot = -34117.6276 EKtot = 8391.6105 EPtot = -42509.2382 --- > Etot = -34117.6276 EKtot = 8391.6106 EPtot = -42509.2382 99c99 < Etot = -34117.9742 EKtot = 8423.5594 EPtot = -42541.5336 --- > Etot = -34117.9741 EKtot = 8423.5595 EPtot = -42541.5336 101c101 < 1-4 NB = 384.9161 1-4 EEL = 6692.7528 VDWAALS = 4992.8175 --- > 1-4 NB = 384.9161 1-4 EEL = 6692.7527 VDWAALS = 4992.8175 107,108c107,108 < Etot = -34117.7029 EKtot = 8437.8008 EPtot = -42555.5038 < BOND = 306.1822 ANGLE = 787.0116 DIHED = 1003.6434 --- > Etot = -34117.7029 EKtot = 8437.8008 EPtot = -42555.5037 > BOND = 306.1823 ANGLE = 787.0118 DIHED = 1003.6433 115,118c115,118 < Etot = -34117.1926 EKtot = 8300.6574 EPtot = -42417.8500 < BOND = 296.3611 ANGLE = 790.2164 DIHED = 1010.9573 < 1-4 NB = 379.5156 1-4 EEL = 6737.9479 VDWAALS = 4889.1665 < EELEC = -55968.7200 EHBOND = 0. RESTRAINT = 0. --- > Etot = -34117.1925 EKtot = 8300.6575 EPtot = -42417.8500 > BOND = 296.3611 ANGLE = 790.2164 DIHED = 1010.9572 > 1-4 NB = 379.5156 1-4 EEL = 6737.9479 VDWAALS = 4889.1667 > EELEC = -55968.7202 EHBOND = 0. RESTRAINT = 0. 124,125c124,125 < Etot = -34117.6969 EKtot = 8389.2443 EPtot = -42506.9412 < BOND = 286.3579 ANGLE = 791.1263 DIHED = 1008.9145 --- > Etot = -34117.6968 EKtot = 8389.2443 EPtot = -42506.9411 > BOND = 286.3579 ANGLE = 791.1264 DIHED = 1008.9144 133c133 < Etot = 0.2764 EKtot = 47.4544 EPtot = 47.6337 --- > Etot = 0.2765 EKtot = 47.4544 EPtot = 47.6337 136c136 < EELEC = 52.6299 EHBOND = 0. RESTRAINT = 0. --- > EELEC = 52.6298 EHBOND = 0. RESTRAINT = 0. Verification failures were observed with GNU and Intel compilers also. Amber10 serial tests: Open64 Compiler: 1. Test name: ambpdb_first_protein Filename: /first.pdb.di 2147c2147 < HETATM 2145 X BMH G 62 29.312 38.819 37.740 0. 0. 62 N --- > HETATM 2145 X BMH G 62 29.313 38.819 37.740 0. 0. 62 N 2. Test name: ambpdb_first_rna File name: first.pdb.dif 2493c2493 < HETATM 2491 X BMH G 8 23.812 6.343 -13.815 0. 0. 8 N --- > HETATM 2491 X BMH G 8 23.813 6.343 -13.815 0. 0. 8 N 2588c2588 < HETATM 2586 X BMH G 39 15.716 26.812 -17.572 0. 0. 39 N --- > HETATM 2586 X BMH G 39 15.716 26.813 -17.572 0. 0. 39 N 2734c2734 < HETATM 2732 X BMH G 88 -20.948 -1.812 -9.912 0. 0. 88 N --- > HETATM 2732 X BMH G 88 -20.948 -1.813 -9.912 0. 0. 88 N 3. Test Name: rdc File name: gcg.dip.o.dif 352c352 < 196 H5'1 DA 7 0.14 0.62 0.96 --- > 196 H5'1 DA 7 0.14 0.63 0.96 377c377 < 512 H5'1 DA 17 0.13 0.62 0.98 --- > 512 H5'1 DA 17 0.13 0.63 0.98 4. Test Name: tip5p File Name: mdout.tip5p.dif 180c180 < EKCMT = 0.2952 VIRIAL = 9.6699 VOLUME = 0.0001 --- > EKCMT = 0.2952 VIRIAL = 9.6699 VOLUME = 0.0002 Similar verification errors are seen for GNU, pathscale compilers also. Thanks Anupama _______________________________________________ AMBER mailing list AMBER.ambermd.org http://lists.ambermd.org/mailman/listinfo/amberReceived on Thu Sep 02 2010 - 04:30:03 PDT