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quantum_espresso [2015/11/10 20:36]
quantum_espresso [2016/02/12 20:39]
Line 17: Line 17:
 SCALAPACK_LIBS = -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 SCALAPACK_LIBS = -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64
 FFT_LIBS ​      = -L ${MKL_ROOT}/​interfaces/​fftw3xf -lfftw3xf_intel FFT_LIBS ​      = -L ${MKL_ROOT}/​interfaces/​fftw3xf -lfftw3xf_intel
 MVAPICH2: same except MVAPICH2: same except
 SCALAPACK_LIBS = -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 SCALAPACK_LIBS = -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64
 trestles: same except trestles: same except
 no -axavx (though an "​optional"​ code path, it makes the program fail on AMD) no -axavx (though an "​optional"​ code path, it makes the program fail on AMD)
Line 49: Line 51:
 </​csv>​ </​csv>​
 (1) Fails with error [[http://​​faq/​frequent-errors-during-execution/#​5.6|charge is wrong]]. (1) Fails with error [[http://​​faq/​frequent-errors-during-execution/#​5.6|charge is wrong]].
 +** Notes **
 +Each run fails with error messages (depending on MPI type) and RC 1 after terminating normally according to the log. This appears harmless:
 +   This run was terminated on:  13: 2:44  11Nov2015 ​           ​
 +   JOB DONE.
 +Primary job  terminated normally, but 1 process returned
 +a non-zero exit code.. Per user-direction,​ the job has been aborted.
 +A process or daemon was unable to complete a TCP connection
 +to another process:
 ** Continuing Work ** ** Continuing Work **
quantum_espresso.txt · Last modified: 2016/02/12 20:39 by root