Dear All, I localized my problems in compiling to MPI. I installed the latest ifort icc and mkl libraries from Intel, as well as mpich2-v1.0.8 in my Linux Gentoo. Now it is compiling (apparently) correctly, but whenever I try to run mpiexec it fail aith Abort message. I tries also to run tests, setting PARA_PREFIX="" (this should run without mpiexec), but I got strange random errors (see below). I think I'm doing something wrong with MPI, perhaps wrong compiler FLAGS or include directories. BRW, now the single CPU is running at 100%... I would appreciate any suggestions... Thanks, Carlo
./check-pw.x.j Checking atom-lsda...passed Checking atom-pbe...passed Checking atom-sigmapbe...passed Checking atom...passed Checking berry...application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0[unset]: aborting job: application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0 discrepancy in total energy detected Reference: -333.717527, You got: discrepancy in number of scf iterations detected Reference: 16, You got: Checking berry, step 2 ...application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0[unset]: aborting job: application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0 discrepancy in polarization detected Reference: 0.29312, You got: Checking electric0...application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0[unset]: aborting job: application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0 discrepancy in total energy detected Reference: -62.950448, You got: 0.000000 discrepancy in number of scf iterations detected Reference: 8, You got: Checking electric1...application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0[unset]: aborting job: application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0 discrepancy in total energy detected Reference: -62.950448, You got: 0.000000 discrepancy in number of scf iterations detected Reference: 1, You got: Checking electric2...application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0[unset]: aborting job: application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0 discrepancy in total energy detected Reference: -63.066086, You got: 0.000000 discrepancy in number of scf iterations detected Reference: 4, You got: Checking eval_infix...application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0[unset]: aborting job: application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0 discrepancy in total energy detected Reference: -15.794496, You got: 0.000000 discrepancy in number of scf iterations detected Reference: 5, You got: discrepancy in pressure detected Reference: -30.30, You got: Checking eval_infix, step 2 ...passed Checking lattice-ibrav0-abc...application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0[unset]: aborting job: application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0 discrepancy in total energy detected Reference: -2.232039, You got: 0.000000 discrepancy in number of scf iterations detected Reference: 4, You got: Checking lattice-ibrav0-cell_parameters+a...application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0[unset]: aborting job: application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0 discrepancy in total energy detected Reference: -2.232039, You got: 0.000000 discrepancy in number of scf iterations detected Reference: 4, You got: Checking lattice-ibrav0-cell_parameters+celldm...application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0[unset]: aborting job: application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0 discrepancy in total energy detected Reference: -2.232039, You got: 0.000000 discrepancy in number of scf iterations detected Reference: 4, You got: Checking lattice-ibrav0-cell_parameters...application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0[unset]: aborting job: application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0 discrepancy in total energy detected Reference: -2.232039, You got: 0.000000 discrepancy in number of scf iterations detected Reference: 4, You got: Checking lattice-ibrav1-kauto...application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0[unset]: aborting job: application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0 discrepancy in total energy detected Reference: -2.231646, You got: discrepancy in number of scf iterations detected Reference: 4, You got: Checking lattice-ibrav1...application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0[unset]: aborting job: application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0 discrepancy in total energy detected Reference: -2.234237, You got: discrepancy in number of scf iterations detected Reference: 4, You got: Checking lattice-ibrav10-kauto...application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0[unset]: aborting job: application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0 discrepancy in total energy detected Reference: -2.231523, You got: 0.000000 discrepancy in number of scf iterations detected Reference: 4, You got: Checking lattice-ibrav10...application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0[unset]: aborting job: application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0 discrepancy in total energy detected Reference: -2.237991, You got: 0.000000 discrepancy in number of scf iterations detected Reference: 5, You got: Checking lattice-ibrav11-kauto...application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0[unset]: aborting job: application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0 discrepancy in total energy detected Reference: -2.231211, You got: discrepancy in number of scf iterations detected Reference: 4, You got: Checking lattice-ibrav11...application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0[unset]: aborting job: application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0 discrepancy in total energy detected Reference: -2.231893, You got: discrepancy in number of scf iterations detected Reference: 4, You got: Checking lattice-ibrav12-kauto...application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0[unset]: aborting job: application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0 discrepancy in total energy detected Reference: -2.231430, You got: discrepancy in number of scf iterations detected Reference: 4, You got: Checking lattice-ibrav12...application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0[unset]: aborting job: application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0 discrepancy in total energy detected Reference: -2.231539, You got: discrepancy in number of scf iterations detected Reference: 4, You got: Checking lattice-ibrav13-kauto...application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0[unset]: aborting job: application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0 discrepancy in total energy detected Reference: -2.231320, You got: discrepancy in number of scf iterations detected Reference: 4, You got: Checking lattice-ibrav13...application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0[unset]: aborting job: application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0 discrepancy in total energy detected Reference: -2.232363, You got: discrepancy in number of scf iterations detected Reference: 4, You got: Checking lattice-ibrav14-kauto...application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0[unset]: aborting job: application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0 discrepancy in total energy detected Reference: -2.231424, You got: 0.000000 discrepancy in number of scf iterations detected Reference: 4, You got: Checking lattice-ibrav14...application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0[unset]: aborting job: application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0 discrepancy in total energy detected Reference: -2.232039, You got: 0.000000 discrepancy in number of scf iterations detected Reference: 4, You got: Checking lattice-ibrav2-kauto...application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0[unset]: aborting job: application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0 discrepancy in total energy detected Reference: -2.234027, You got: discrepancy in number of scf iterations detected Reference: 4, You got: Checking lattice-ibrav2...application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0[unset]: aborting job: application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0 discrepancy in total energy detected Reference: -2.327848, You got: discrepancy in number of scf iterations detected Reference: 4, You got: Checking lattice-ibrav3-kauto...application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0[unset]: aborting job: application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0 discrepancy in total energy detected Reference: -2.231902, You got: discrepancy in number of scf iterations detected Reference: 4, You got: Checking lattice-ibrav3...application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0[unset]: aborting job: application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0 discrepancy in total energy detected Reference: -2.250115, You got: discrepancy in number of scf iterations detected Reference: 4, You got: Checking lattice-ibrav4-kauto...application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0[unset]: aborting job: application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0 discrepancy in total energy detected Reference: -2.231325, You got: discrepancy in number of scf iterations detected Reference: 4, You got: Checking lattice-ibrav4...application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0[unset]: aborting job: application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0 discrepancy in total energy detected Reference: -2.232944, You got: discrepancy in number of scf iterations detected Reference: 4, You got: Checking lattice-ibrav5-kauto...application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0[unset]: aborting job: application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0 discrepancy in total energy detected Reference: -2.231427, You got: discrepancy in number of scf iterations detected Reference: 4, You got: Checking lattice-ibrav5...application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0[unset]: aborting job: application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0 discrepancy in total energy detected Reference: -2.236472, You got: discrepancy in number of scf iterations detected Reference: 5, You got: Checking lattice-ibrav6-kauto...application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0[unset]: aborting job: application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0 discrepancy in total energy detected Reference: -2.231540, You got: discrepancy in number of scf iterations detected Reference: 4, You got: Checking lattice-ibrav6...application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0[unset]: aborting job: application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0 discrepancy in total energy detected Reference: -2.232909, You got: discrepancy in number of scf iterations detected Reference: 4, You got: Checking lattice-ibrav7-kauto...application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0[unset]: aborting job: application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0 discrepancy in total energy detected Reference: -2.231175, You got: discrepancy in number of scf iterations detected Reference: 4, You got: Checking lattice-ibrav7...application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0[unset]: aborting job: application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0 discrepancy in total energy detected Reference: -2.233682, You got: discrepancy in number of scf iterations detected Reference: 4, You got: Checking lattice-ibrav8-kauto...application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0[unset]: aborting job: application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0 discrepancy in total energy detected Reference: -2.231428, You got: discrepancy in number of scf iterations detected Reference: 4, You got: Checking lattice-ibrav8...application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0[unset]: aborting job: application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0 discrepancy in total energy detected Reference: -2.231982, You got: discrepancy in number of scf iterations detected Reference: 4, You got: Checking lattice-ibrav9-kauto...application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0[unset]: aborting job: application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0 discrepancy in total energy detected Reference: -2.231201, You got: discrepancy in number of scf iterations detected Reference: 4, You got: Checking lattice-ibrav9...application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0[unset]: aborting job: application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0 discrepancy in total energy detected Reference: -2.237083, You got: discrepancy in number of scf iterations detected Reference: 5, You got: Checking lda+U-noU...application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0[unset]: aborting job: application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0 discrepancy in total energy detected Reference: -174.824658, You got: discrepancy in number of scf iterations detected Reference: 9, You got: Checking lda+U-user_ns...application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0[unset]: aborting job: application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0 discrepancy in total energy detected Reference: -174.537417, You got: discrepancy in number of scf iterations detected Reference: 10, You got: Checking lda+U...application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0[unset]: aborting job: application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0 discrepancy in total energy detected Reference: -174.453376, You got: discrepancy in number of scf iterations detected Reference: 15, You got: Checking lsda-cg...passed Checking lsda-mixing_TF...passed Checking lsda-mixing_localTF...passed Checking lsda-mixing_ndim...passed Checking lsda-nelup+neldw...passed Checking lsda-tot_magnetization...passed Checking lsda...passed Checking lsda, step 2 ...passed Checking md-pot_extrap1...1 FAILED with error condition! Input: md-pot_extrap1.in, Output: md-pot_extrap1.out, Reference: md-pot_extrap1.ref Aborting -- ------------------------------------------------------ Carlo Nervi carlo.nervi at unito.it Tel:+39 011 6707507/8 Fax: +39 011 6707855 - Dipartimento di Chimica IFM via P. Giuria 7, 10125 Torino, Italy http://lem.ch.unito.it/
