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 <p.gianno...@gmail.com> 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 <fcann...@gmail.com> > 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 >> Pw_forum@pwscf.org >> 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
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