VMD-L Mailing List
From: sunyeping (sunyeping_at_aliyun.com)
Date: Sun May 18 2014 - 00:30:00 CDT
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Dear VMD users,
I am try to the NAMD energy plugin to calculate the interaction energy in a protein in my NAMD dcd trajectory. Initially, I get the following error message:
FATAL ERROR: Please add +idlepoll to command line for proper performance.
By searching the Internet I know that this was caused by the script namdenergy.tcl calling on namd2 to work, which required a idlepoll. And I learned that the last version of NAMD ( version nightly build, Linux-x86_64-multicore-CUDA) does not a idlepoll. So I install this version of NAMD. But when I run the namdenergy plugin, I got another error:FATAL ERROR: CUDA error in cudaGetDeviceCount on Pe 0
(localhost.localdomain): CUDA driver version is insufficient for CUDA
runtime versionIt seems that the version of my cuda driver wass not enough high. My previous cuda driver version was NVIDIA-Linux-x86_64-310.44.run, so and I upgraded it to NVIDIA-Linux-x86_64-331.67.run, and run the namdenergy plugin. This time I got the following error:
harm++ fatal error:
FATAL ERROR: Pair interaction calculation is not supported in CUDA version
------------- Processor 0 Exiting: Called CmiAbort ------------
Reason: FATAL ERROR: Pair interaction calculation is not supported in CUDA version
Charm++ fatal error:
FATAL ERROR: Pair interaction calculation is not supported in CUDA version
while executing
"exec $namdcmd ${jobname}-temp.namd > ${jobname}-temp.log"
(procedure "namdrun" line 56)
invoked from within
"namdrun"
(procedure "namdmain" line 76)
invoked from within
"namdmain"
(in namespace inscope "::namdEnergy" script line 19)
invoked from within
"::namespace inscope ::namdEnergy {
mol top $currentMol
variable sel1
variable sel2
variable nsel
set energy ""
set..."
invoked from within
".namdenergy.gobutton invoke"
("uplevel" body line 1)
invoked from within
"uplevel #0 [list $w invoke]"
(procedure "tk::ButtonUp" line 22)
invoked from within
"tk::ButtonUp .namdenergy.gobutton"
(command bound to event)
My cuda version is cuda_5.0.35_linux_64_rhel5.x-1.run, my VMD version is 1.9.1
In order to run the namdenergy plugin properly, which version of cuda do I need? should I upgrade or downgrade it?
Thank you in advance!
Yeping Sun
- Next message: Axel Kohlmeyer: "Re: proper enviroment for the VMD namdenergy plugin"
- Previous message: David Brandon: "Workshop on Very Large System Simulation, Urbana, IL, August 11-15, 2014"
- Next in thread: Axel Kohlmeyer: "Re: proper enviroment for the VMD namdenergy plugin"
- Reply: Axel Kohlmeyer: "Re: proper enviroment for the VMD namdenergy plugin"
- Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]