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--- cluster:212 [2022/03/02 14:09]
hmeij07
+++ cluster:212 [2022/03/02 18:40] (current)
hmeij07 [HPC SDK]
@@ Line 24: / Line 24: @@
 # comes from SDK
-/code>
+</code>
+Next we load the 22.2 module and view what all is available. Consult the documentation.
+<code>
+module use /share/apps/CENTOS7/nvidia/hpc_sdk/22.2/modulefiles/nvhpc/
+module load 22.2
+module list
+Currently Loaded Modules:
+) 22.2
+module show 22.2
+-------------------------------------------------------------------------------------------------------------------------
+   /share/apps/CENTOS7/nvidia/hpc_sdk/22.2/modulefiles/nvhpc/22.2:
+-------------------------------------------------------------------------------------------------------------------------
+conflict("nvhpc")
+conflict("nvhpc-nompi")
+conflict("nvhpc-byo-compiler")
+setenv("NVHPC","/share/apps/CENTOS7/nvidia/hpc_sdk/22.2")
+setenv("NVHPC_ROOT","/share/apps/CENTOS7/nvidia/hpc_sdk/22.2/Linux_x86_64/22.2")
+setenv("CC","/share/apps/CENTOS7/nvidia/hpc_sdk/22.2/Linux_x86_64/22.2/compilers/bin/nvc")
+setenv("CXX","/share/apps/CENTOS7/nvidia/hpc_sdk/22.2/Linux_x86_64/22.2/compilers/bin/nvc++")
+setenv("FC","/share/apps/CENTOS7/nvidia/hpc_sdk/22.2/Linux_x86_64/22.2/compilers/bin/nvfortran")
+setenv("F90","/share/apps/CENTOS7/nvidia/hpc_sdk/22.2/Linux_x86_64/22.2/compilers/bin/nvfortran")
+setenv("F77","/share/apps/CENTOS7/nvidia/hpc_sdk/22.2/Linux_x86_64/22.2/compilers/bin/nvfortran")
+setenv("CPP","cpp")
+prepend_path("PATH","/share/apps/CENTOS7/nvidia/hpc_sdk/22.2/Linux_x86_64/22.2/cuda/bin")
+prepend_path("PATH","/share/apps/CENTOS7/nvidia/hpc_sdk/22.2/Linux_x86_64/22.2/compilers/bin")
+prepend_path("PATH","/share/apps/CENTOS7/nvidia/hpc_sdk/22.2/Linux_x86_64/22.2/comm_libs/mpi/bin")
+prepend_path("PATH","/share/apps/CENTOS7/nvidia/hpc_sdk/22.2/Linux_x86_64/22.2/compilers/extras/qd/bin")
+prepend_path("LD_LIBRARY_PATH","/share/apps/CENTOS7/nvidia/hpc_sdk/22.2/Linux_x86_64/22.2/cuda/lib64")
+prepend_path("LD_LIBRARY_PATH","/share/apps/CENTOS7/nvidia/hpc_sdk/22.2/Linux_x86_64/22.2/cuda/extras/CUPTI/lib64")
+prepend_path("LD_LIBRARY_PATH","/share/apps/CENTOS7/nvidia/hpc_sdk/22.2/Linux_x86_64/22.2/compilers/extras/qd/lib")
+prepend_path("LD_LIBRARY_PATH","/share/apps/CENTOS7/nvidia/hpc_sdk/22.2/Linux_x86_64/22.2/compilers/lib")
+prepend_path("LD_LIBRARY_PATH","/share/apps/CENTOS7/nvidia/hpc_sdk/22.2/Linux_x86_64/22.2/math_libs/lib64")
+prepend_path("LD_LIBRARY_PATH","/share/apps/CENTOS7/nvidia/hpc_sdk/22.2/Linux_x86_64/22.2/comm_libs/mpi/lib")
+prepend_path("LD_LIBRARY_PATH","/share/apps/CENTOS7/nvidia/hpc_sdk/22.2/Linux_x86_64/22.2/comm_libs/nccl/lib")
+prepend_path("LD_LIBRARY_PATH","/share/apps/CENTOS7/nvidia/hpc_sdk/22.2/Linux_x86_64/22.2/comm_libs/nvshmem/lib")
+prepend_path("CPATH","/share/apps/CENTOS7/nvidia/hpc_sdk/22.2/Linux_x86_64/22.2/math_libs/include")
+prepend_path("CPATH","/share/apps/CENTOS7/nvidia/hpc_sdk/22.2/Linux_x86_64/22.2/comm_libs/mpi/include")
+prepend_path("CPATH","/share/apps/CENTOS7/nvidia/hpc_sdk/22.2/Linux_x86_64/22.2/comm_libs/nccl/include")
+prepend_path("CPATH","/share/apps/CENTOS7/nvidia/hpc_sdk/22.2/Linux_x86_64/22.2/comm_libs/nvshmem/include")
+prepend_path("CPATH","/share/apps/CENTOS7/nvidia/hpc_sdk/22.2/Linux_x86_64/22.2/compilers/extras/qd/include/qd")
+prepend_path("MANPATH","/share/apps/CENTOS7/nvidia/hpc_sdk/22.2/Linux_x86_64/22.2/compilers/man")
+setenv("OPAL_PREFIX","/share/apps/CENTOS7/nvidia/hpc_sdk/22.2/Linux_x86_64/22.2/comm_libs/mpi")
+</code>
+And a whole bunch of other stuff, consult documentation.
+<code>
+[hmeij@n79 ~]$ which nvcc nvc++
+/share/apps/CENTOS7/nvidia/hpc_sdk/22.2/Linux_x86_64/22.2/compilers/bin/nvcc
+/share/apps/CENTOS7/nvidia/hpc_sdk/22.2/Linux_x86_64/22.2/compilers/bin/nvc
+[hmeij@n79 ~]$ which mpirun mpicc
+/share/apps/CENTOS7/nvidia/hpc_sdk/22.2/Linux_x86_64/22.2/comm_libs/mpi/bin/mpirun
+/share/apps/CENTOS7/nvidia/hpc_sdk/22.2/Linux_x86_64/22.2/comm_libs/mpi/bin/mpicc
+# no cublas for 10.2
+[hmeij@n79 ~]$ find /share/apps/CENTOS7/nvidia/hpc_sdk/22.2/ -type f -name libcublas.so
+/share/apps/CENTOS7/.../math_libs/11.6/targets/x86_64-linux/lib/stubs/libcublas.so
+/share/apps/CENTOS7/.../math_libs/11.2/targets/x86_64-linux/lib/stubs/libcublas.so
+/share/apps/CENTOS7/.../math_libs/11.0/targets/x86_64-linux/lib/stubs/libcublas.so
+</code>
+And with the module loaded in your script, it will work on queue ''exx96''
+<code>
+# gcc plus SDK
+export PATH=/share/apps/CENTOS7/gcc/9.2.0/bin:$PATH
+export LD_LIBRARY_PATH=/share/apps/CENTOS7/gcc/9.2.0/lib64:\
+/share/apps/CENTOS7/gcc/9.2.0/libexec:\
+/share/apps/CENTOS7/gcc/9.2.0/lib:\
+$LD_LIBRARY_PATH
+module use /share/apps/CENTOS7/nvidia/hpc_sdk/modulefiles/nvhpc/22.2
+module load 22.2
+# which and wrapper stdout
+/share/apps/CENTOS7/nvidia/hpc_sdk/22.2/Linux_x86_64/22.2/compilers/bin/nvcc
+/share/apps/CENTOS7/nvidia/hpc_sdk/22.2/Linux_x86_64/22.2/comm_libs/mpi/bin/mpirun
+/share/apps/CENTOS7/python/3.8.3/bin/python
+GPU allocation n79:1
+executing: /share/apps/CENTOS7/nvidia/hpc_sdk/22.2/Linux_x86_64/22.2/comm_libs/mpi/bin/mpirun  \
+-x LD_LIBRARY_PATH -machinefile /zfshomes/hmeij/.lsbatch/mpi_machines.844864 \
+-np 1 pmemd.cuda -O -o mdout.844864 -inf mdinfo.1K10 -x mdcrd.1K10 -r restrt.1K10 -ref inpcrd
+</code>
 \\
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