... and, I think, only the case in which the physical dimensions of FFT arrays are larger than the FFT dimensions
Paolo On Mon, Sep 5, 2016 at 7:30 AM, Paolo Giannozzi <[email protected]> wrote: > Well, no, the array that goes out of bounds serves some purpose: it > contains an additional potential term. 100% guaranteed bug. It affects only > the case of Tkatchenko-Scheffler correction for van der Waals forces (also > in CP) though. > > Paolo > > On Mon, Sep 5, 2016 at 7:17 AM, Paolo Giannozzi <[email protected]> > wrote: > >> These are out-of-bounds errors: the code is trying to access a >> non-existing array element. This kind of errors is serious and must not be >> present. In the specific case: the first two errors are harmless, since the >> out-of-bound element is not assigned a value or used in calculations. The >> third seems more serious. Apparently the array that goes out of bounds >> serves no purpose, but I don't know much about that part of the code. Thank >> you for reporting this. >> >> Paolo >> >> On Sat, Sep 3, 2016 at 2:50 AM, Fabricio Cannini <[email protected]> >> wrote: >> >>> 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 >>> [email protected] >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >> >> >> >> -- >> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, >> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy >> Phone +39-0432-558216, fax +39-0432-558222 >> >> > > > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
