I've been running an SCF calculation for a fee Ni system on High performance cluster. This system consists of 76 Ni atoms. The job runs fine with processors 7 or less but it always leads to segmentation fault if the no of processors exceeds 7. I asked this doubt last week too and it was suggested that there might be something wrong either with the input file or the cluster. So, I ran an input file having single Ni atom. It worked fine with 1 processor; it gave some errors when run on 7 or more processors(like smearing charge or G vectors) but it never gave any error concerning "segmentation fault" or memory leak, no matter how high the no of processors was. So does this confirm there is something wrong with the 76 atom input file ? If yes what could it possibly be or how can I rectify it ?
Thank You for hearing my problem. Vishal Gupta B.Tech. 3rd year Mechanical Indian Institute of Technology Ropar Rupnagar (140001), Punjab, India. Email :- [email protected]
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