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cluster:161 [2017/08/03 15:41] hmeij07 [CPU/GPU Jobs] |
cluster:161 [2019/08/06 17:38] hmeij07 |
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**[[cluster: | **[[cluster: | ||
+ | |||
+ | ==== lammps-11Aug17 ==== | ||
+ | |||
+ | lammps-11Aug17 (n78)\\ | ||
+ | and now lammps-22Aug18 (n33-n37)\\ | ||
+ | and now lammps-5Jun19 (microway)\\ | ||
+ | |||
+ | Update: | ||
+ | * n78/gtx1080 lammps 11aug17 (centos7, mpich3/ | ||
+ | * [[cluster: | ||
+ | * n37/k20 lammps 22aug18 (centos7, openmpi 1.8.4/ | ||
+ | * [[cluster: | ||
+ | * n33/k20 lammps 11aug17 + 22aug18 (centos6, openmpi 1.8.4, cuda 5/sm35, / | ||
+ | * this page | ||
+ | * n33/k20 older lammps (centos6, mvapich, cuda 5/sm_??, / | ||
+ | * / | ||
+ | |||
+ | --- // | ||
+ | |||
+ | < | ||
+ | N78 | ||
+ | # devel packages for libjpeg, blas, lapack, boost | ||
+ | |||
+ | which nvcc | ||
+ | export PATH=/ | ||
+ | export LD_LIBRARY_PATH=/ | ||
+ | which mpicxx | ||
+ | |||
+ | # untar stable.gz | ||
+ | cd lib/gpu | ||
+ | vi Makefile.linux.double | ||
+ | # edits | ||
+ | CUDA_HOME = / | ||
+ | |||
+ | # best fitting ARCH for GTX 1080 with CUDA 8+ | ||
+ | CUDA_ARCH = -arch=sm_61 | ||
+ | # best fitting ARCH for P100 with CUDA 8+ | ||
+ | CUDA_ARCH = -arch=sm_60 | ||
+ | # best fitting ARCH for RTX/T4 with CUDA 10+ | ||
+ | CUDA_ARCH = -arch=sm_75 | ||
+ | http:// | ||
+ | |||
+ | # generate DOUBLE_DOUBLE (case matters) | ||
+ | CUDA_PRECISION = -D_DOUBLE_DOUBLE | ||
+ | make -f Makefile.linux.double | ||
+ | ls -lrt | ||
+ | # new files: libgpu.a and Makefile.lammps | ||
+ | |||
+ | cd ../../src/ | ||
+ | vi MAKE/ | ||
+ | # edits | ||
+ | LMP_INC = | ||
+ | JPG_INC = | ||
+ | JPG_PATH = -L/ | ||
+ | JPG_LIB = | ||
+ | |||
+ | |||
+ | make purge | ||
+ | make yes-rigid | ||
+ | make yes-gpu | ||
+ | make yes-colloid | ||
+ | make yes-class2 | ||
+ | make yes-kspace | ||
+ | make yes-misc | ||
+ | make yes-molecule | ||
+ | make package-update | ||
+ | |||
+ | which mpicxx | ||
+ | make mpi | ||
+ | mv lmp_mpi / | ||
+ | |||
+ | # repeat from scratch for SINGLE_SINGLE and SINGLE_DOUBLE | ||
+ | # different makefiles same edits | ||
+ | |||
+ | |||
+ | </ | ||
==== Lammps CPU/GPU ==== | ==== Lammps CPU/GPU ==== | ||
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< | < | ||
- | # on n33, a gpu node | + | # N33, a gpu node |
- | mkdir /tmp/lamps; cd !$ | + | mkdir /tmp/lammps; cd !$ |
gunzip lammps-stable.tar.gz | gunzip lammps-stable.tar.gz | ||
tar xvf lammps-stable.tar | tar xvf lammps-stable.tar | ||
Line 132: | Line 208: | ||
# need both / | # need both / | ||
- | # the malaysan | + | # the malaysian |
Line 268: | Line 344: | ||
# stage the data | # stage the data | ||
scp -r ~/ | scp -r ~/ | ||
- | # feed the wrapper | + | # feed the binary |
/ | / | ||
/ | / |