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--- cluster:73 [2021/03/16 18:39]
hmeij07 [OneAPI]
+++ cluster:73 [2021/04/15 14:42]
hmeij07 [LAMMPS CPU/GPU]
@@ Line 21: / Line 21: @@
 ====== OpenHPC ======
-So I remeber where I put the repos ''/share/apps/src/greentail/openhpc''
+So I remember where I put the repos ''/share/apps/src/greentail52/openhpc''
   * whitetail tar ball for centos7/warewulf (no slurm)
   * http://repos.openhpc.community/OpenHPC/2.0RC1/CentOS_8/x86_64/
-  *
+  * http://repos.openhpc.community/ohpc-1.3/1.3.9/base/CentOS_7/x86_64/
+  * https://github.com/warewulf/warewulf3 (master git zip file)
 ====== OneAPI ======
@@ Line 1335: / Line 1336: @@
 ====== LAMMPS CPU/GPU ======
+** USER_QUIP **
+This is a version of lammps (29Oct20, last stable) that contains all packages with user-quip.
+It does compile with MPI (mpif90), not ifort, in CentOS7 ... was tricky, solution for MPI was the ''mpifort --showme:link'' answer
+  * Requires CentOS 7 so queues: mwgpu, amber128, exx96 for cpu-only binaries
+  * Rwequires CentOS7 plus Cuda 10.2 so queue: exx96 for cpu+gpu binaries
+Read, if you wish
+  * /share/apps/CENTOS7/lammps/QUIP-public.install
+  * /share/apps/CENTOS7/lammps/29Oct2020.install
+**Environments**
+<code>
+# serial - cpu only (although quippy compiled, it refused to install)
+# MPI STUBS is compiled in
+export PATH=/share/apps/CENTOS7/python/3.8.3/bin:$PATH
+export LD_LIBRARY_PATH=/share/apps/CENTOS7/python/3.8.3/lib:$LD_LIBRARY_PATH
+/share/apps/CENTOS7/lammps/29Oct2020/lmp_serial-with-quip.cpu -h
+# mpi - cpu only
+# gfortran_openmpi
+export QUIP_LIBRARY=/share/apps/CENTOS7/lammps/QUIP-public/9Apr2021/linux_x86_64_gfortran_openmpi
+export PATH=/share/apps/CENTOS7/python/3.8.3/bin:$PATH
+export LD_LIBRARY_PATH=/share/apps/CENTOS7/python/3.8.3/lib:$LD_LIBRARY_PATH
+export PATH=/share/apps/CENTOS7/openmpi/4.0.4/bin:$PATH
+export LD_LIBRARY_PATH=/share/apps/CENTOS7/openmpi/4.0.4/lib:$LD_LIBRARY_PATH
+/share/apps/CENTOS7/lammps/29Oct2020/lmp_mpi-with-quip.cpu -h
+# mpi - cpu+gpu
+# gfortran_openmpi arch
+export PATH=/share/apps/CENTOS7/python/3.8.3/bin:$PATH
+export LD_LIBRARY_PATH=/share/apps/CENTOS7/python/3.8.3/lib:$LD_LIBRARY_PATH
+export QUIP_LIBRARY=/share/apps/CENTOS7/lammps/QUIP-public/9Apr2021/linux_x86_64_gfortran_openmpi
+export PATH=/share/apps/CENTOS7/python/3.8.3/bin:$PATH
+export LD_LIBRARY_PATH=/share/apps/CENTOS7/python/3.8.3/lib:$LD_LIBRARY_PATH
+export PATH=/share/apps/CENTOS7/openmpi/4.0.4/bin:$PATH
+export LD_LIBRARY_PATH=/share/apps/CENTOS7/openmpi/4.0.4/lib:$LD_LIBRARY_PATH
+export CUDA_HOME=/usr/local/cuda
+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/lib:$LD_LIBRARY_PATH
+# cpu+gpu binaries require cuda 10.2 so only exx96 queue
+# (-kokkos means no kokkos, gpu package only)
+# these do not work, there is a bug in lib/gpu/greyon/vnd_kernel.h file ... may revisit
+/share/apps/CENTOS7/lammps/29Oct2020/lmp_mpi-with-quip.cpu+gpu-kokkos_double_double -h
+/share/apps/CENTOS7/lammps/29Oct2020/lmp_mpi-with-quip.cpu+gpu-kokkos_single_double -h
+/share/apps/CENTOS7/lammps/29Oct2020/lmp_mpi-with-quip.cpu+gpu-kokkos_single_single -h
+# did find on mnvdia dev forum reference problem disappears when using cmake (vsmake)
+# these lmp binaries do work
+/share/apps/CENTOS7/lammps/29Oct2020/single_single/bin/lmp
+/share/apps/CENTOS7/lammps/29Oct2020/single_double/bin/lmp
+/share/apps/CENTOS7/lammps/29Oct2020/double_double/bin/lmp
+# however I had to load non-mpi version of libquid.a into lmp
+# witch seems ok given parallel work is driven by -suffix gpu
+# sample script: ~hmeij/k20redo/run.rtx.lammps2
+</code>
 ** CPU only ** -Centos6

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