cluster:73
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cluster:73 [2021/04/12 19:26] hmeij07 [LAMMPS CPU/GPU] |
cluster:73 [2021/05/10 19:45] hmeij07 [OpenHPC] |
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| Line 18: | Line 18: | ||
| on either cottontail2 or node n33 located at / | on either cottontail2 or node n33 located at / | ||
| Some compilations require 7.x and are in / | Some compilations require 7.x and are in / | ||
| + | |||
| + | ====== Ovito ====== | ||
| + | |||
| + | * https:// | ||
| + | * / | ||
| + | * on nodes '' | ||
| + | * uses freeglut/ | ||
| ====== OpenHPC ====== | ====== OpenHPC ====== | ||
| Line 1341: | Line 1348: | ||
| This is a version of lammps (29Oct20, last stable) that contains all packages with user-quip. | This is a version of lammps (29Oct20, last stable) that contains all packages with user-quip. | ||
| - | It does not compile with MPI, nor ifort in CentOS7, so there is only a " | + | It does compile with MPI (mpif90), not ifort, in CentOS7 ... was tricky, solution for MPI was the '' |
| - | * Requires CentOS 7 so queues: mwgpu, amber128, exx96 | + | * 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 | Read, if you wish | ||
| Line 1350: | Line 1358: | ||
| * / | * / | ||
| - | Environments | + | **Environments** |
| < | < | ||
| Line 1359: | Line 1367: | ||
| export PATH=/ | export PATH=/ | ||
| export LD_LIBRARY_PATH=/ | export LD_LIBRARY_PATH=/ | ||
| - | / | ||
| - | # serial | + | / |
| + | |||
| + | # mpi - cpu only | ||
| + | # gfortran_openmpi | ||
| + | |||
| + | export QUIP_LIBRARY=/ | ||
| + | export PATH=/ | ||
| + | export LD_LIBRARY_PATH=/ | ||
| + | export PATH=/ | ||
| + | export LD_LIBRARY_PATH=/ | ||
| + | |||
| + | / | ||
| + | |||
| + | |||
| + | # mpi - cpu+gpu | ||
| + | # gfortran_openmpi arch | ||
| + | |||
| + | export PATH=/ | ||
| + | export LD_LIBRARY_PATH=/ | ||
| + | export QUIP_LIBRARY=/ | ||
| + | export PATH=/ | ||
| + | export LD_LIBRARY_PATH=/ | ||
| + | export PATH=/ | ||
| + | export LD_LIBRARY_PATH=/ | ||
| + | export CUDA_HOME=/ | ||
| + | export PATH=/ | ||
| + | export LD_LIBRARY_PATH=/ | ||
| + | export LD_LIBRARY_PATH=/ | ||
| + | |||
| + | # the " | ||
| + | # did find on nvdia dev forum reference problem disappears when using cmake (vs make) | ||
| + | # these lmp binaries do work | ||
| + | / | ||
| + | / | ||
| + | / | ||
| + | |||
| + | # however I had to load non-mpi version of libquid.a into lmp | ||
| + | # witch seems ok given parallel work is driven by -suffix | ||
| - | (to come, hopefully) | + | # sample script: ~hmeij/ |
| </ | </ | ||
cluster/73.txt · Last modified: 2024/05/15 12:58 by hmeij07
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