There are many well-known problems of DFT+U, but none that is known to crash jobs with an obscure message.
Rank 21 [Thu Jul 16 15:51:04 2015] [c4-2c0s15n2] Fatal error in PMPI_Bcast: > Message truncated, error stack: > PMPI_Bcast(1615)..................: MPI_Bcast(buf=0x75265e0, count=160, > MPI_DOUBLE_PRECISION, root=0, comm=0xc4000000) failed > this signals a mismatch between what is sent and what is received in a broadcast operation. This may be due to an obvious bug, that however should show up at the first iteration, not after XX. Apart compiler or MPI library bugs, another reason is the one described in sec.8.3 of the developer manual: different processes following a different execution paths. From time to time, cases like this are found (the latest occurrence, in band parallelization of exact exchange) and easily fixed. Unfortunately, finding them (that is: where this happens) typically requires a painstaking parallel debugging. Paolo -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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