I am having the same exact issue. I have tried
1) Using yum to install "yum install nwchem nwchem-openmpi-x86_64 nwchem-mpich-x86_64"
On Intel processors, nwchem runs fine. On AMD64 processors I get the segmentation fault. Otherwise the CentOS7 install is the same.
2) Compiling myself. The code compiles on AMD64 using the CentOS7.1 instructions on the manual page with the following patches
Config_libs66.patch
Ga_argv.patch
Tools_lib64.patch
Otherwise I followed the NWChem Installation instructions for CentOS7.1 and NWChem 6.6.
I have to include the compat-openmpi16 libraries for the libmpi_f77.so.1 and libmpi_f90.so.1 because those are apparently missing from the lib64/opempi libraries
using:
export LD_LIBRARY_PATH=/usr/lib64/compat-openmpi16/lib/:/usr/lib64/openmpi/lib/:$LD_LIBRARY_PATH
I get when trying to run on AMD processors and CentOS7.
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
- 0 0x7F1AEE100467
- 1 0x7F1AEE100AAE
- 2 0x7F1AECE3966F
- 3 0x7F1AEB6EDAFA
- 4 0x7F1AEA633FDC
- 5 0x7F1AEA633460
- 6 0x7F1AEA63392C
- 7 0x7F1AEA6342E4
- 8 0x7F1AEE44F414
- 9 0x7F1AEE44DF9C
- 10 0x7F1AEE470512
- 11 0x2BC5FFD in tcgi_alt_pbegin
- 12 0x2BC60B3 in tcgi_pbegin
- 13 0x2BC51E5 in pbeginf_
- 14 0x4F4A79 in nwchem at nwchem.F:84
Any help? I've tried to reach out to Marcin Dulak who seems to compile the nwchem rpms but I haven't heard back yet.
If this is helpful here is my cpuinfo:
Processor name : AMD Opteron(tm) Processor 6136
Packages(sockets) : 4
Cores : 32
Processors(CPUs) : 32
Cores per package : 8
Threads per core : 1
Here is my centos-release
CentOS Linux release 7.2.1511 (Core)
and uname-a for the kernel
Linux 3.10.0-327.28.3.el7.x86_64 #1 SMP Thu Aug 18 19:05:49 UTC 2016 x86_64 x86_64 x86_64 GNU/Linux
Thanks in advance to anyone who could help.
Josh
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