<div dir="ltr"><div><div>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.<br></div><br></div>Paolo</div><div class="gmail_extra"><br><div class="gmail_quote">On Sat, Sep 3, 2016 at 2:50 AM, Fabricio Cannini <span dir="ltr"><<a href="mailto:fcannini@gmail.com" target="_blank">fcannini@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hello there<br>
<br>
I'm facing errors in a few tests of espresso 5.4.0.<br>
I'm compiling it a centos 6.x machine in the following manner:<br>
==============================<wbr>==============================<wbr>=========<br>
FC = intel 15.0<br>
MPI = impi 5.0<br>
BLAS/LAPACK = mkl 11.2<br>
FFT = fftw 3.3.5<br>
<br>
BLAS_LIBS="-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core"<br>
LAPACK_LIBS="-lmkl_core"<br>
FFT_LIBS="-lfftw3"<br>
FFLAGS="-O2 -assume byterecl -g -traceback -fpe0 -CB -openmp"<br>
MPIF90=mpiifort<br>
<br>
./configure --enable-openmp --enable-parallel --without-scalapack<br>
<br>
make pw cp ph neb epw<br>
==============================<wbr>==============================<wbr>=========<br>
<br>
<br>
When running the pw tests, some of those fail no matter how many mpi<br>
processes I use.<br>
<br>
'pw_b3lyp/<a href="http://b3lyp-h2o.in" rel="noreferrer" target="_blank">b3lyp-h2o.in</a>' and 'pw_b3lyp/b3lyp-O.in' fail with the error<br>
message:<br>
---------------------------<br>
forrtl: severe (408): fort: (2): Subscript #1 of the array CORR has<br>
value 12 which is greater than the upper bound of 10<br>
<br>
Image PC Routine Line<br>
Source<br>
pw.x 00000000016F0EF0 Unknown Unknown Unknown<br>
pw.x 0000000000D7B085 funct_mp_set_dft_ 597<br>
funct.f90<br>
pw.x 0000000000D79837 funct_mp_enforce_ 723<br>
funct.f90<br>
pw.x 0000000000E2E054 read_pseudo_mod_m 101<br>
read_pseudo.f90<br>
pw.x 00000000006EA301 iosys_ 1444<br>
input.f90<br>
pw.x 00000000004080B9 run_pwscf_ 63<br>
run_pwscf.f90<br>
pw.x 0000000000407FBD MAIN__ 30<br>
pwscf.f90<br>
pw.x 0000000000407F1E Unknown Unknown Unknown<br>
libc.so.6 00000034F221ED1D Unknown Unknown Unknown<br>
pw.x 0000000000407E29 Unknown Unknown Unknown<br>
---------------------------<br>
<br>
<br>
'pw_uspp/<a href="http://uspp-hyb-g.in" rel="noreferrer" target="_blank">uspp-hyb-g.in</a>' fails with the error message:<br>
---------------------------<br>
forrtl: severe (408): fort: (2): Subscript #1 of the array DSPHER has<br>
value 1 which is greater than the upper bound of 0<br>
<br>
Image PC Routine Line<br>
Source<br>
pw.x 00000000016F0EF0 Unknown Unknown Unknown<br>
pw.x 0000000000517B8C realus_mp_real_sp 602<br>
realus.f90<br>
pw.x 000000000050D056 realus_mp_addusfo 1284<br>
realus.f90<br>
pw.x 0000000000AFB1F6 force_us_.L 113<br>
force_us.f90<br>
pw.x 00000000006A3415 forces_ 90<br>
forces.f90<br>
pw.x 00000000004081B8 run_pwscf_ 129<br>
run_pwscf.f90<br>
pw.x 0000000000407FBD MAIN__ 30<br>
pwscf.f90<br>
pw.x 0000000000407F1E Unknown Unknown Unknown<br>
libc.so.6 00000034F221ED1D Unknown Unknown Unknown<br>
pw.x 0000000000407E29 Unknown Unknown Unknown<br>
---------------------------<br>
<br>
<br>
'pw_vdw/<a href="http://vdw-ts.in" rel="noreferrer" target="_blank">vdw-ts.in</a>' fails with the error message:<br>
---------------------------<br>
forrtl: severe (408): fort: (2): Subscript #1 of the array UTSVDW has<br>
value 5201 which is greater than the upper bound of 5200<br>
<br>
Image PC Routine Line<br>
Source<br>
pw.x 00000000016F0EF0 Unknown Unknown Unknown<br>
pw.x 0000000000470436 v_of_rho_ 92<br>
v_of_rho.f90<br>
pw.x 000000000080AE0B potinit_ 227<br>
potinit.f90<br>
pw.x 00000000006D98F8 init_run_ 99<br>
init_run.f90<br>
pw.x 0000000000408111 run_pwscf_ 78<br>
run_pwscf.f90<br>
pw.x 0000000000407FBD MAIN__ 30<br>
pwscf.f90<br>
pw.x 0000000000407F1E Unknown Unknown Unknown<br>
libc.so.6 00000034F221ED1D Unknown Unknown Unknown<br>
pw.x 0000000000407E29 Unknown Unknown Unknown<br>
---------------------------<br>
<br>
<br>
<br>
All messages are similar so they may have a common cause, but I'm unable<br>
to tell why exactly. Any ideas?<br>
<br>
<br>
TIA,<br>
Fabricio<br>
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</blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>
</div>