[AMBER] error **** in output file with wrapping first molecule on GPU

From: Quynh Vo <ziczac_nq.yahoo.com>
Date: Thu, 2 Apr 2015 06:00:08 +0000 (UTC)

Dear Amber users,
I've been having this problem using GPU code of Amber12 to perform Umbrella sampling study. Whenever "wrapping first molecule" appeared in mdout file, several values become ***** (see below). If I let it, the simulations would come to completion. I ran these simulations on several GPUs (tesla M2090, GTX 560, 570, 580, 650Ti, 660, 680, 780) and the problem occurred on all of them. Before finding this thread (http://archive.ambermd.org/201202/0426.html), I tried running the system both with and without iwrap but that didn't help. The system was heated slowly with ntt=3 and production runs were performed using NVT ensemble with irest = 1 and ntx = 5. I couldn't find any additional information after that thread in 2012. Is it still a bug of GPU code? Or does it have something to do with my system?
Thank you for your help.
NSTEP =  1300000   TIME(PS) =    2300.000  TEMP(K) =   298.11  PRESS =     0.0 Etot   =     13796.4843  EKtot   =      8434.3867  EPtot      =      5362.0976 BOND   =      1117.6359  ANGLE   =      5675.9479  DIHED      =      2508.6295 1-4 NB =       717.9007  1-4 EEL =      -476.9713  VDWAALS    =     -4782.1699 EELEC  =       585.1969  EHBOND  =         0.0000  RESTRAINT  =        15.9278 EAMBER (non-restraint)  =      5346.1698 ------------------------------------------------------------------------------
 NMR restraints: Bond =    0.442   Angle =     0.000   Torsion =     2.171===============================================================================wrapping first mol.:   -64156.49584  -490243.09177   317751.07235
 NSTEP =  1320000   TIME(PS) =    2320.000  TEMP(K) =*********  PRESS =     0.0 Etot   = **************  EKtot   = **************  EPtot      = ************** BOND   =        -0.0000  ANGLE   =    798521.7102  DIHED      =      6235.9991 1-4 NB =         0.0000  1-4 EEL =         0.0008  VDWAALS    = 894384357.7648 EELEC  =      -302.2937  EHBOND  =         0.0000  RESTRAINT  = ************** EAMBER (non-restraint)  = 895188813.1812 ------------------------------------------------------------------------------ Best regards,
Quynh Vo
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Received on Wed Apr 01 2015 - 23:30:02 PDT
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