Hello there I'm facing errors in a few tests of espresso 5.4.0. I'm compiling it a centos 6.x machine in the following manner: ===================================================================== FC = intel 15.0 MPI = impi 5.0 BLAS/LAPACK = mkl 11.2 FFT = fftw 3.3.5
BLAS_LIBS="-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core" LAPACK_LIBS="-lmkl_core" FFT_LIBS="-lfftw3" FFLAGS="-O2 -assume byterecl -g -traceback -fpe0 -CB -openmp" MPIF90=mpiifort ./configure --enable-openmp --enable-parallel --without-scalapack make pw cp ph neb epw ===================================================================== When running the pw tests, some of those fail no matter how many mpi processes I use. 'pw_b3lyp/b3lyp-h2o.in' and 'pw_b3lyp/b3lyp-O.in' fail with the error message: --------------------------- forrtl: severe (408): fort: (2): Subscript #1 of the array CORR has value 12 which is greater than the upper bound of 10 Image PC Routine Line Source pw.x 00000000016F0EF0 Unknown Unknown Unknown pw.x 0000000000D7B085 funct_mp_set_dft_ 597 funct.f90 pw.x 0000000000D79837 funct_mp_enforce_ 723 funct.f90 pw.x 0000000000E2E054 read_pseudo_mod_m 101 read_pseudo.f90 pw.x 00000000006EA301 iosys_ 1444 input.f90 pw.x 00000000004080B9 run_pwscf_ 63 run_pwscf.f90 pw.x 0000000000407FBD MAIN__ 30 pwscf.f90 pw.x 0000000000407F1E Unknown Unknown Unknown libc.so.6 00000034F221ED1D Unknown Unknown Unknown pw.x 0000000000407E29 Unknown Unknown Unknown --------------------------- 'pw_uspp/uspp-hyb-g.in' fails with the error message: --------------------------- forrtl: severe (408): fort: (2): Subscript #1 of the array DSPHER has value 1 which is greater than the upper bound of 0 Image PC Routine Line Source pw.x 00000000016F0EF0 Unknown Unknown Unknown pw.x 0000000000517B8C realus_mp_real_sp 602 realus.f90 pw.x 000000000050D056 realus_mp_addusfo 1284 realus.f90 pw.x 0000000000AFB1F6 force_us_.L 113 force_us.f90 pw.x 00000000006A3415 forces_ 90 forces.f90 pw.x 00000000004081B8 run_pwscf_ 129 run_pwscf.f90 pw.x 0000000000407FBD MAIN__ 30 pwscf.f90 pw.x 0000000000407F1E Unknown Unknown Unknown libc.so.6 00000034F221ED1D Unknown Unknown Unknown pw.x 0000000000407E29 Unknown Unknown Unknown --------------------------- 'pw_vdw/vdw-ts.in' fails with the error message: --------------------------- forrtl: severe (408): fort: (2): Subscript #1 of the array UTSVDW has value 5201 which is greater than the upper bound of 5200 Image PC Routine Line Source pw.x 00000000016F0EF0 Unknown Unknown Unknown pw.x 0000000000470436 v_of_rho_ 92 v_of_rho.f90 pw.x 000000000080AE0B potinit_ 227 potinit.f90 pw.x 00000000006D98F8 init_run_ 99 init_run.f90 pw.x 0000000000408111 run_pwscf_ 78 run_pwscf.f90 pw.x 0000000000407FBD MAIN__ 30 pwscf.f90 pw.x 0000000000407F1E Unknown Unknown Unknown libc.so.6 00000034F221ED1D Unknown Unknown Unknown pw.x 0000000000407E29 Unknown Unknown Unknown --------------------------- All messages are similar so they may have a common cause, but I'm unable to tell why exactly. Any ideas? TIA, Fabricio _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum