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cluster:172 [2018/08/22 20:14]
hmeij07 [Amber] 		cluster:172 [2018/08/23 14:43]
hmeij07 [Lammps]
Line 20: Line 20:
   * unmount NFS mounts while installing nvidia as root   * unmount NFS mounts while installing nvidia as root
   * install other software as regular user    * install other software as regular user 
 +  * 
 ==== Nvidia ==== ==== Nvidia ====
  
Line 86: Line 87:
   * export PATH=/usr/local/cuda/bin:$PATH   * export PATH=/usr/local/cuda/bin:$PATH
   * export LD_LIBRARY_PATH=/usr/local/cuda/lib64:$LD_LIBRARY_PATH   * export LD_LIBRARY_PATH=/usr/local/cuda/lib64:$LD_LIBRARY_PATH
 +  * export CUDA_HOME=/usr/local/cuda
  
 **Verification** **Verification**
Line 253: Line 255:
  
 </code> </code>
 +
 +**Tests**
 +
 +Although the 9.2 cuda compiled Amber passed all tests please double check your results.
 +
 +<code>
 +export DO_PARALLEL="mpirun -np 8"
 +make test >> amber16-test.log 2>&1
 +</code>
 +
 +**Finish**  
 +  * [root@n37 /]# tar -cvf /tmp/n37.chroot.ul.tar usr/local
 +  * [root@n37 /]# scp /tmp/n37.chroot.ul.tar sms_server:/var/chroots/goldimages/
 +
 +
 +==== Gromacs ====
 +
 +As root install
 +
 +  * cmake, latest version, never understand why so far ahead of distro...
 +
 +Download and extract source. Using same environment as Amber compilation.
 +
 +<code>
 +
 + cd gromacs-2018/
 + mkdir build
 + cd build
 +
 + which mpicc mpicxx
 +/share/apps/CENTOS6/openmpi/1.8.4/bin/mpicc
 +/share/apps/CENTOS6/openmpi/1.8.4/bin/mpicxx
 +
 + CC=mpicc CXX=mpicxx \
 +   /share/apps/CENTOS7/cmake/3.12.1/bin/cmake .. \
 +  -DCMAKE_INSTALL_PREFIX=/usr/local/gromacs-2018 \
 +  -DGMX_BUILD_OWN_FFTW=ON -DGMX_MPI=ON -DGMX_GPU=ON
 + CC=mpicc CXX=mpicxx make
 + CC=mpicc CXX=mpicxx make install
 +
 +</code>
 +==== Lammps ====
 +
 +As root install
 +
 +  * yum install libjpeg libjpeg-devel libjpeg-turbo libjpeg-turbo-devel 
 +  * yum install blas blas-devel lapack lapack-devel boost boost-devel
 +
 +For Lammps-22Aug18 I followed the top installation instructions at this page
 +
 +  * [[cluster:161|lammps-11Aug17]]
 +
 +The only difference in my approach was
 +
 +  * to stay with openmpi-1.8.4 (not mpich3...)
 +  * consulting the ARCH web page I choose -arch=sm_35
 +
 +Good thing we're doing this now, future versions of CUDA will not support the K20s anymore. In fact on that web site they are not mentioned, only the K40/K80 gpus. So we'll see what testing reveals.  Please double check results against previous runs. Compile as regular user and stage lmp_mpi in /usr/local/lammps-22Aug10/
 +
 +<code>
 +
 +[hmeij@n37 src]$ ll /usr/local/lammps-22Aug18/
 +total 104356
 +-rwxr-xr-x 1 hmeij its 35739800 Aug 23 08:49 lmp_mpi-double-double-with-cuda
 +-rwxr-xr-x 1 hmeij its 35555672 Aug 23 09:11 lmp_mpi-single-double-with-cuda
 +-rwxr-xr-x 1 hmeij its 35559552 Aug 23 09:53 lmp_mpi-single-single-with-cuda
 +
 +</code>
 +
 +==== mapd ====
 +
 +
 \\ \\
 **[[cluster:0|Back]]** **[[cluster:0|Back]]**
cluster/172.txt ยท Last modified: 2020/07/15 17:52 by hmeij07

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