Hi, I recently installed gromacs in single precision on an Altix4700 using either intel 10.1.0008 or gcc 4.2.3 and in both cases the installation passes all of the gmxtests except for angles125. The differences in the energy appear to be rather significant (see below). Can anyone offer an explanation? Can this installation be used safely? For the gcc version, setting the noassemblyloop variable reduces the discrepancy significantly, but the test still fails. The intel installation, however, is not compiled with the assembly loops because it fails with:
error A2040: Unexpected token: Unary Diez Operator at: Start. But it still gets the large discrepancy shown below. If anyone has a fix for the issue compiling assembly loops with Intel that would also be nice. It was discussed on the list awhile ago, but it did not appear that there was a clear resolution: http://www.mail-archive.com/[email protected]/msg09935.html Thanks, Phil checkpot.out for intel installation: comparing energy file reference_s.edr and ener.edr There are 31 terms in the energy files There are 4 terms to compare in the energy files Angle step 0: 1206.99, step 0: 3491.42 Potential step 0: 1206.99, step 0: 3491.42 Angle step 1: 1207.69, step 1: 3494 Potential step 1: 1207.69, step 1: 3494 Angle step 2: 1207.48, step 2: 3495.19 Potential step 2: 1207.48, step 2: 3495.19 Angle step 3: 1206.37, step 3: 3494.99 Potential step 3: 1206.37, step 3: 3494.99 Angle step 4: 1204.36, step 4: 3493.41 Potential step 4: 1204.36, step 4: 3493.41 Angle step 5: 1201.45, step 5: 3490.46 Potential step 5: 1201.45, step 5: 3490.46 Angle step 6: 1197.64, step 6: 3486.13 Potential step 6: 1197.64, step 6: 3486.13 Angle step 7: 1192.95, step 7: 3480.43 Potential step 7: 1192.95, step 7: 3480.43 Angle step 8: 1187.39, step 8: 3473.37 Potential step 8: 1187.39, step 8: 3473.37 Angle step 9: 1180.96, step 9: 3464.97 Potential step 9: 1180.96, step 9: 3464.97 Angle step 10: 1173.67, step 10: 3745 Potential step 10: 1173.67, step 10: 3745 Angle step 11: 1165.54, step 11: 3733.93 Potential step 11: 1165.54, step 11: 3733.93 Angle step 12: 1156.59, step 12: 3721.57 Potential step 12: 1156.59, step 12: 3721.57 Angle step 13: 1146.83, step 13: 3707.93 Potential step 13: 1146.83, step 13: 3707.93 Angle step 14: 1136.29, step 14: 3693.02 Potential step 14: 1136.29, step 14: 3693.02 Angle step 15: 1124.96, step 15: 3676.88 Potential step 15: 1124.96, step 15: 3676.88 Angle step 16: 1112.9, step 16: 3659.52 Potential step 16: 1112.9, step 16: 3659.52 Angle step 17: 1100.1, step 17: 3640.97 Potential step 17: 1100.1, step 17: 3640.97 Angle step 18: 1086.6, step 18: 3621.26 Potential step 18: 1086.6, step 18: 3621.26 Angle step 19: 1072.42, step 19: 3600.42 Potential step 19: 1072.42, step 19: 3600.42 Angle step 20: 1057.58, step 20: 3578.47 Potential step 20: 1057.58, step 20: 3578.47 Angle step 21: 1042.12, step 21: 3555.46 Potential step 21: 1042.12, step 21: 3555.46 Angle step 22: 1026.07, step 22: 3531.41 Potential step 22: 1026.07, step 22: 3531.41 Angle step 23: 1009.45, step 23: 3506.36 Potential step 23: 1009.45, step 23: 3506.36 Angle step 24: 992.286, step 24: 3480.35 Potential step 24: 992.286, step 24: 3480.35 Angle step 25: 974.62, step 25: 3453.41 Potential step 25: 974.62, step 25: 3453.41 Angle step 26: 956.479, step 26: 3425.58 Potential step 26: 956.479, step 26: 3425.58 Angle step 27: 937.897, step 27: 3396.9 Potential step 27: 937.897, step 27: 3396.9 Angle step 28: 918.907, step 28: 3367.42 Potential step 28: 918.907, step 28: 3367.42 Angle step 29: 899.544, step 29: 3337.17 Potential step 29: 899.544, step 29: 3337.17 Angle step 30: 879.843, step 30: 3306.19 Potential step 30: 879.843, step 30: 3306.19 Angle step 31: 859.839, step 31: 3274.54 Potential step 31: 859.839, step 31: 3274.54 Angle step 32: 839.569, step 32: 3242.25 Potential step 32: 839.569, step 32: 3242.25 Angle step 33: 819.066, step 33: 3209.36 Potential step 33: 819.066, step 33: 3209.36 Angle step 34: 798.371, step 34: 3175.94 Potential step 34: 798.371, step 34: 3175.94 Angle step 35: 777.518, step 35: 3142.01 Potential step 35: 777.518, step 35: 3142.01 Angle step 36: 756.546, step 36: 3107.64 Potential step 36: 756.546, step 36: 3107.64 Angle step 37: 735.491, step 37: 3072.85 Potential step 37: 735.491, step 37: 3072.85 Angle step 38: 714.39, step 38: 3037.71 Potential step 38: 714.39, step 38: 3037.71 Angle step 39: 693.28, step 39: 3002.26 Potential step 39: 693.28, step 39: 3002.26 Angle step 40: 672.198, step 40: 2966.55 Potential step 40: 672.198, step 40: 2966.55 Angle step 41: 651.183, step 41: 2930.62 Potential step 41: 651.183, step 41: 2930.62 Angle step 42: 630.268, step 42: 2894.52 Potential step 42: 630.268, step 42: 2894.52 Angle step 43: 609.493, step 43: 2858.31 Potential step 43: 609.493, step 43: 2858.31 Angle step 44: 588.891, step 44: 2822.01 Potential step 44: 588.891, step 44: 2822.01 Angle step 45: 568.501, step 45: 2785.7 Potential step 45: 568.501, step 45: 2785.7 Angle step 46: 548.355, step 46: 2749.4 Potential step 46: 548.355, step 46: 2749.4 Angle step 47: 528.49, step 47: 2713.18 Potential step 47: 528.49, step 47: 2713.18 Angle step 48: 508.94, step 48: 2677.06 Potential step 48: 508.94, step 48: 2677.06 Angle step 49: 489.737, step 49: 2641.11 Potential step 49: 489.737, step 49: 2641.11 Angle step 50: 470.916, step 50: 2605.36 Potential step 50: 470.916, step 50: 2605.36 Files read succesfully -- Philip D. Blood Pittsburgh Supercomputing Center Carnegie Mellon University Voice: (412) 268-9329 300 S Craig St, Rm 369 Fax: (412) 268-5832 Pittsburgh, PA 15213 Email: [EMAIL PROTECTED] _______________________________________________ gmx-users mailing list [email protected] http://www.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 [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
