From: gbellesia_at_chem.ucsb.edu
Date: Tue Apr 25 2006 - 00:52:38 CDT
Hi all,
two short peptides in a waterbox.
The motion of the peptides is restrained within a sphere using a tcl
script within the config file (see attachment).
Everything seemd to be fine until (after a test phase running in
standalone mode) I started running in parallel (both on my workstation
using ++local +p2 and on a linux cluster).
As a matter of fact, I've got this error that, so far, appeared
randomly in the early stages of the simulation and ONLY in parallel
mode
(it never happened in standalone mode):
FATAL ERROR: unknown floating-point error, errno = 22
while executing
"expr $x1*$x1 + $y1*$y1 + $z1*$z1"
(procedure "veclen2" line 3)
invoked from within
"veclen2 $rvec"
(procedure "calcforces" line 25)
invoked from within
"calcforces 3300 0 20.0 2.0"
Stack Traceback:
[0] CmiAbort+0x51 [0x734751]
[1] _Z8NAMD_diePKc+0x63 [0x49ab63]
[2] _ZN12ComputeTclBC6doWorkEv+0xc2 [0x59ea42]
[3] _ZN11WorkDistrib11enqueueWorkEP12LocalWorkMsg+0x24 [0x67f134]
[4]
_ZN19CkIndex_WorkDistrib30_call_enqueueWork_LocalWorkMsgEPvP11WorkDist
rib+0x12 [0x67f10a]
[5] CkDeliverMessageFree+0x30 [0x6cfe38]
[6] _Z15_processHandlerPvP11CkCoreState+0x44a [0x6d24ca] [7]
CmiHandleMessage+0x26 [0x73b1ae] [8] CsdScheduleForever+0x4b
[0x73b30b]
[9] CsdScheduler+0x1c [0x73c98c]
[10] _ZN7BackEnd7suspendEv+0xe [0x4a1536]
[11] _ZN9ScriptTcl7Tcl_runEPvP10Tcl_InterpiPPc+0x164 [0x656c5c]
[12] TclInvokeStringCommand+0x91 [0x758d78]
[13] /home/gbellesia/bin/namd2 [0x78ebc8]
[14] Tcl_EvalEx+0x176 [0x78f20b]
[15] Tcl_EvalFile+0x134 [0x786c14]
[16] _ZN9ScriptTcl3runEPc+0x1c [0x656294]
[17] main+0x222 [0x49dae2]
[18] __libc_start_main+0xef [0x344191c3cf]
[19] _ZStlsISt11char_traitsIcEERSt13basic_ostreamIcT_ES5_c+0x5a
[0x49a4aa]
Thanks in advance for your help
Giovanni
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