From NWChem
Viewed 186 times, With a total of 6 Posts
|
|
|
Just Got Here
Threads 1
Posts 4
|
|
| 9:36:28 AM PST - Mon, Nov 4th 2019 |
|
Hello,
I have tried compiling NW Chem 6.6 and 6.8 from source on my cluster running centos-release-7-7.1908.0.el7.centos.x86_64
The error message that I get with both versions
/bin/ld: cannot find -lmpiblacs
collect2: error: ld returned 1 exit status
make: *** [all] Error 1
Is there a way for me to install this library externally from NwChem?
Thanks for your help!
|
|
|
-
Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
|
|
|
Forum Vet
Threads 10
Posts 1632
|
|
| 9:58:38 AM PST - Mon, Nov 4th 2019 |
|
If you are using Centos 7, NWChem is available from the EPEL 7 RPMs.
To install
sudo yum install https://dl.fedoraproject.org/pub/epel/epel-release-latest-7.noarch.rpm
sudo yum update
sudo yum install nwchem nwchem-openmpi
|
|
|
-
Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
|
|
|
Forum Vet
Threads 10
Posts 1632
|
|
| 11:22:16 AM PST - Mon, Nov 4th 2019 |
|
If you need to install from source instead of the pre-compiled EPEL RPMs, you need the following packages installations
sudo yum install https://dl.fedoraproject.org/pub/epel/epel-release-latest-7.noarch.rpm
sudo yum update
sudo yum install python-devel gcc-gfortran openblas-devel openblas-serial64 openmpi-devel scalapack-openmpi-devel \
elpa-openmpi-devel tcsh openssh-clients which tar bzip
https://github.com/nwchemgit/nwchem/wiki/Compiling-NWChem#nwchem-68-on-centos-71fedora-27
|
|
|
|
|
|
Just Got Here
Threads 1
Posts 4
|
|
| 11:55:45 AM PST - Mon, Nov 4th 2019 |
|
Hey Edoapra,
Thanks for that information. I'll make sure that I can get those packages installed. I imagine that I'll need to install it from source in order to utilize the compute nodes on the cluster. If that isn't the case, let me know.
If I do have to compile it from source, I had already installed all of those packages.
|
|
|
|
|
|
Just Got Here
Threads 1
Posts 4
|
|
| 2:56:13 PM PST - Mon, Nov 4th 2019 |
|
Even after installing the package from EPEL 7 RPM, I am still unable to run or do anything with NWCHEM. It just says nwchem command not found.
Please advise.
|
|
|
-
Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
|
|
|
Forum Vet
Threads 10
Posts 1632
|
|
| 12:35:14 PM PST - Tue, Nov 5th 2019 |
|
rpm -q gives you the content of the rpm packages
$ rpm -q -l nwchem-openmpi
/usr/lib64/openmpi/bin/nwchem_openmpi
Then, you need the following settings
export LD_LIBRARY_PATH=/usr/lib64/openmpi/lib/
export PATH=/usr/lib64/openmpi/bin:$PATH
Now you are ready to run NWChem with the command
mpirun -np 2 nwchem_openmpi "input file name"
|
|
|
|
|
|
Just Got Here
Threads 1
Posts 4
|
|
|
|
AWC's:
2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC
