Dear Amber users,
I came across a very strange problem when I performed SMD. I found the results obtained from the cluster and my own computer are completely different! I have read the manual and checked the mail-list, but the problem still cannot be solved. I even performed the example of smd simulation (/test/jar) on cluster and my computer respectively, I still found the same problem.
Results from cluter:
115.00000 15.12396 998760.44518 0.00000
115.00500 15.09956 999054.42553 4994.53718
115.01000 15.07685 999331.52354 9990.50205
115.01500 15.05634 999586.55907 14987.79726
115.02000 15.03874 999812.55953 19986.29505
115.02500 15.02844 999965.59720 24985.74044
115.03000 15.02698 ************ 29985.72992
115.03500 15.03141 ************ 34985.89511
115.04000 15.04172 999982.77344 39985.94176
115.04500 15.05555 999894.54075 44985.63505
115.05000 15.07037 999796.33556 49984.86224
115.05500 15.08410 999708.99704 54983.62557
115.06000 15.09265 999673.47611 59982.08175
115.06500 15.09892 999660.79139 64980.41742
115.07000 15.09737 999726.26672 69978.88507
115.07500 15.09330 999816.95038 74977.74311
115.08000 15.08976 999902.41465 79977.04152
115.08500 15.08366 ************ 84976.83099
115.09000 15.07399 ************ 89977.26467
115.09500 15.06406 ************ 94978.43839
115.10000 15.06058 ************ 99980.19731
115.10500 15.06330 ************ 104982.22514
115.11000 15.07514 ************ 109984.13890
115.11500 15.09240 ************ 114985.57522
115.12000 15.11027 ************ 119986.38330
115.12500 15.12536 999996.43730 124986.61753
115.13000 15.13571 999942.87965 129986.46583
115.13500 15.14105 999939.48763 134986.17174
115.14000 15.13706 ************ 139986.09404
115.14500 15.12803 ************ 144986.59182
115.15000 15.10987 ************ 149988.01938
115.15500 15.09047 ************ 154990.63606
115.16000 15.07038 ************ 159994.48995
115.16500 15.04781 ************ 164999.66031
115.17000 15.03415 ************ 170005.98625
115.17500 15.02742 ************ 175013.07190
115.18000 15.03007 ************ 180020.50975
Results from my computer:
15.00000 15.12396 -1239.55482 0.00000
15.00500 14.75768 2473.15435 3.08400
15.01000 15.13558 -1255.79414 6.12740
15.01500 15.14907 -1340.65261 -0.36372
15.02000 14.77035 2496.53852 2.52600
15.02500 15.12877 -1037.71408 6.17306
15.03000 15.17777 -1477.69021 -0.11545
15.03500 14.78810 2468.99680 2.36281
15.04000 15.12121 -812.13264 6.50497
15.04500 15.21140 -1663.95241 0.31476
15.05000 14.81200 2380.03972 2.10498
15.05500 15.11374 -587.42138 6.58653
15.06000 15.24212 -1821.18824 0.56500
15.06500 14.83812 2268.84550 1.68415
15.07000 15.10132 -313.17744 6.57332
15.07500 15.27260 -1976.02059 0.85032
15.08000 14.86053 2194.68405 1.39698
15.08500 15.09461 -96.12775 6.64337
15.09000 15.29175 -2017.47807 1.35935
15.09500 14.88712 2078.79152 1.51264
15.10000 15.09700 30.01635 6.78466
15.10500 15.31485 -2098.45710 1.61356\
I am sure that all the input file are the same (I performed this simulation directly in the ./amber10/test/jar)!
It seems that there are some problem with my cluster, but it works well for the MD.
I am really sorry for bringing this trouble to you!
Best wishes,
Rilei Yu
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Received on Wed Apr 06 2011 - 07:30:03 PDT
