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cluster:161 [2018/09/20 13:29] hmeij07 |
cluster:161 [2019/08/05 17:06] hmeij07 |
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==== lammps-11Aug17 ==== | ==== lammps-11Aug17 ==== | ||
- | ok, new version much easier | + | lammps-11Aug17 (n78)\\ |
+ | and now lammps-22Aug18 (n33-n37)\\ | ||
+ | and now lammps-5Jun19 (microway)\\ | ||
- | Note: | + | Update: |
- | * n78/gtx1080 (centos7, mpich3/ | + | * n78/ |
- | * n37/k20 (centos7, openmpi 1.8.4/ | + | * [[cluster: |
- | * n33/k20 (centos6, | + | * n37/ |
+ | * [[cluster: | ||
+ | * n33/ | ||
+ | * this page | ||
+ | * n33/k20 older lammps (centos6, mvapich, cuda 5/sm_??, / | ||
+ | * / | ||
- | < | + | --- // |
+ | < | ||
+ | N78 | ||
# devel packages for libjpeg, blas, lapack, boost | # devel packages for libjpeg, blas, lapack, boost | ||
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# edits | # edits | ||
CUDA_HOME = / | CUDA_HOME = / | ||
+ | |||
# best fitting ARCH for GTX 1080 with CUDA 8 | # best fitting ARCH for GTX 1080 with CUDA 8 | ||
CUDA_ARCH = -arch=sm_61 | CUDA_ARCH = -arch=sm_61 | ||
+ | # best fitting ARCH for RTX/T4 with CUDA 10 | ||
+ | CUDA_ARCH = -arch=sm_75 | ||
http:// | http:// | ||
- | for GTX1080 on n78 | + | |
+ | # generate DOUBLE_DOUBLE (case matters) | ||
CUDA_PRECISION = -D_DOUBLE_DOUBLE | CUDA_PRECISION = -D_DOUBLE_DOUBLE | ||
make -f Makefile.linux.double | make -f Makefile.linux.double | ||
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JPG_LIB = | JPG_LIB = | ||
+ | |||
+ | make purge | ||
make yes-rigid | make yes-rigid | ||
make yes-gpu | make yes-gpu | ||
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make yes-misc | make yes-misc | ||
make yes-molecule | make yes-molecule | ||
+ | make package-upate | ||
+ | |||
which mpicxx | which mpicxx | ||
make mpi | make mpi | ||
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# repeat from scratch for SINGLE_SINGLE and SINGLE_DOUBLE | # repeat from scratch for SINGLE_SINGLE and SINGLE_DOUBLE | ||
+ | # different makefiles same edits | ||
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< | < | ||
- | # on n33, a gpu node | + | # N33, a gpu node |
- | mkdir /tmp/laamps; 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 | ||
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# need both / | # need both / | ||
- | # the malaysan | + | # the malaysian |