This shows you the differences between two versions of the page.
Both sides previous revision Previous revision Next revision | Previous revision Next revision Both sides next revision | ||
cluster:73 [2021/04/12 19:26] hmeij07 [LAMMPS CPU/GPU] |
cluster:73 [2021/04/15 14:41] hmeij07 [LAMMPS CPU/GPU] |
||
---|---|---|---|
Line 1341: | Line 1341: | ||
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 1351: | ||
* / | * / | ||
- | Environments | + | **Environments** |
< | < | ||
Line 1359: | Line 1360: | ||
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=/ | ||
+ | |||
+ | # 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/ | ||
+ | / | ||
+ | / | ||
+ | / | ||
+ | |||
+ | # did find on mnvdia dev forum reference problem disappears when using cmake (vsmake) | ||
+ | # 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) | ||
</ | </ |