I have attached all files as a zip file. This is a problem with vasp 6.2.0 discovered running one of your test programs. I am having lots of other error outputs when I run files that run fine on vasp 5.4.
Please advise if this is due to a compile error, or soemthing that has changed since 5.4, or maybe its just a bug.
K W Hipps
hipps@wsu.edu
internal error in: nonlr.F at line: 1141
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KWH
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internal error in: nonlr.F at line: 1141
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ferenc_karsai
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Re: internal error in: nonlr.F at line: 1141
So I tried to reproduce your errors. But the calculation perfectly runs through with all of our toolchains (Intel, GNU, NVIDIA+OACC).
I think there are potentially problems in your calculation at the beginning. In your jobscript you are loading the intel/20.2 compiler.
But it seems you are trying to run a compilation that was compiled for GPU's with CUDA and OACC (from VASP 6.0 only the OACC GPU parallelization is supported). It gives error messages that it doesn't find CUDA libraries.
Another thing is that you run with 20 cores. For an OACC job only one rank per GPU is allowed.
I hope that one of these two things will help you.
I think there are potentially problems in your calculation at the beginning. In your jobscript you are loading the intel/20.2 compiler.
But it seems you are trying to run a compilation that was compiled for GPU's with CUDA and OACC (from VASP 6.0 only the OACC GPU parallelization is supported). It gives error messages that it doesn't find CUDA libraries.
Another thing is that you run with 20 cores. For an OACC job only one rank per GPU is allowed.
I hope that one of these two things will help you.