Re: [Wien] Error in lapw2 running DOS calculation in parallel mode.

2013-10-31 Thread Peter Blaha
Hard to say. Do you have the required energy files ??? ls -als *.energy* lapw2 uses .processes file and not .machines file, thus in runs with a queuing system this may lead to problems. I suggest a new job with x lapw1 -p x lapw2 -qtl -p Am 30.10.2013 12:51, schrieb Yedu Kondalu: Dear

[Wien] Error in lapw2 running DOS calculation in parallel mode.

2013-10-31 Thread Yedu Kondalu
Dear Prof. Peter Blaha, Thank you very much for your suggestion and the problem is resolved. Thanking you sir, Regards Yedukondalu ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

[Wien] Error in lapw2 running DOS calculation in parallel mode.

2013-10-30 Thread Yedu Kondalu
Dear Prof. Peter Blaha, I want to do a DOS calculation for a compound, First I ran SCF calculation using 4 x 8 (= 32 processors) in my HPC and then I tried to calculate DOS with same configuration 4 x 8 = 32 processors with a command x lapw2 -qtl -p in the script file. But the job terminates

[Wien] Error in lapw2 running DOS calculation in parallel mode reg.

2013-10-26 Thread Yedu Kondalu
Dear experts and users, I am running a DOS calculation after SCF using 4 x 8 (= 32 processors) in my HPC. While running the job with same 4 x 8 = 32 processors with a command x lapw2 -qtl -p in the script file. It ends with an error in Lapw2. The error is the following Error in LAPW2