From: sunyeping (sunyeping_at_aliyun.com)
Date: Sun May 18 2014 - 00:30:00 CDT

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