| 4:59:24 AM PDT - Mon, Jul 27th 2015 |
|
Hi Edoapra,
Thanks for the feedback on LAPACK. Indeed the compilation of NWChem passed OK even with the LAPACK warning.
However, the built seems to have some problems, depending on the host (maybe it is only one problem that manifest differently depending on the host configuration).
If I try to run NWChem on a host with RHEL5
Linux isei 2.6.18-194.11.4.el5 #1 SMP Fri Sep 17 04:57:05 EDT 2010 x86_64 x86_64 x86_64 GNU/Linux
the run-time errot I get is
[diaz-ortiz@isei mytests]$nwchem dft_feco5.nw
nwchem: /lib64/libc.so.6: version `GLIBC_2.7' not found (required by nwchem)
If on the other hand I submit the job to a host with CentOS6
Linux isei113.hpc 2.6.32-504.1.3.el6.centos.plus.x86_64 #1 SMP Tue Nov 11 23:01:20 UTC 2014 x86_64 x86_64 x86_64 GNU/Linux
the run-time errot I get is
[diaz-ortiz@isei113 mytests]$ nwchem dft_feco5.nw
argument 1 = dft_feco5.nw
0:ARMCI is built w/ ARMCI_NETWORK=MPI_MT but the provided MPI threading level is MPI_THREAD_SINGLE not MPI_THREAD_MULTIPLE: 1
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
nwchem 0000000003642769 Unknown Unknown Unknown
nwchem 00000000036410E0 Unknown Unknown Unknown
nwchem 00000000035F0212 Unknown Unknown Unknown
nwchem 00000000035986B3 Unknown Unknown Unknown
nwchem 000000000359E81B Unknown Unknown Unknown
libpthread.so.0 00002AFDA7F21710 Unknown Unknown Unknown
libc.so.6 00002AFDA94B1E2C Unknown Unknown Unknown
libc.so.6 00002AFDA94B35E0 Unknown Unknown Unknown
libc.so.6 00002AFDA94AE21E Unknown Unknown Unknown
libc.so.6 00002AFDA94B918A Unknown Unknown Unknown
nwchem 0000000003432002 Unknown Unknown Unknown
nwchem 000000000343315D Unknown Unknown Unknown
nwchem 000000000341CF90 Unknown Unknown Unknown
nwchem 000000000050A119 Unknown Unknown Unknown
nwchem 0000000000509F46 Unknown Unknown Unknown
libc.so.6 00002AFDA9488D5D Unknown Unknown Unknown
nwchem 0000000000509E39 Unknown Unknown Unknown
In the case of host with RHEL5, I understand the error message because
[diaz-ortiz@isei001 mytests]$ldd --version
ldd (GNU libc) 2.5
Copyright (C) 2006 Free Software Foundation, Inc.
This is free software; see the source for copying conditions. There is NO
warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
Written by Roland McGrath and Ulrich Drepper.
However in the case of host with CentOS6:
[diaz-ortiz@isei113 mytests]$ ldd --version
ldd (GNU libc) 2.12
Copyright (C) 2010 Free Software Foundation, Inc.
This is free software; see the source for copying conditions. There is NO
warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
Written by Roland McGrath and Ulrich Drepper.
The GLIBC should be OK.
Is this error in the CentOS6 hots telling me that I should redefine the OpenMP variables?
For instance, like this
export MKL_NUM_THREADS=4
export MKL_DYNAMIC=FALSE
export OMP_NUM_THREADS=1
I look forward to your reply. Thanks.
|