Problem building NWChem version 6.5 on IB cluster with MKL & IntelMPI


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Just Got Here
Intel MKL, Intel MPI, Intel Compilers, IB build
(rank:0 hostname:node-as-agpu-001 pid:11185):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
  iter_orthog: failed to converge, error =   0.199219241745242     
 iter_orthog: failed to converge                   0
  iter_orthog: failed to converge, error =   0.199219241745242     
  iter_orthog: failed to converge, error =   0.199219241745242     
 iter_orthog: failed to converge                   0
  iter_orthog: failed to converge, error =   0.199219241745242     
 iter_orthog: failed to converge                   0


Is the error because of a bad input file or a bad NWChem build?

Appreciate any pointers on this.

Thanks.