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--- cluster:161 [2017/08/07 09:48]
hmeij07
+++ cluster:161 [2020/07/16 13:16] (current)
hmeij07
@@ Line 1: / Line 1: @@
 \\
 **[[cluster:0|Back]]**
+==== lammps-11Aug17 ====
+lammps-11Aug17 (n78)\\
+and now lammps-22Aug18 (n33-n37)\\
+and now lammps-5Jun19 (microway)\\
+Update:
+  * n78/gtx1080 lammps 11aug17 (centos7, mpich3/mpic++, cuda 8/sm_61, /usr/local)
+      * [[cluster:164|GTX 1080 Ti]]
+  * n37/k20 lammps 22aug18 (centos7, openmpi 1.8.4/mpic++, cuda 9.2/sm_35, /usr/local)
+      * [[cluster:173|K20 Redo Usage]]
+  * n33/k20 lammps 11aug17 + 22aug18 (centos6, openmpi 1.8.4, cuda 5/sm35, /share/apps/CENTOS6)
+      * this page
+  * n33/k20 older lammps (centos6, mvapich, cuda 5/sm_??, /cm/shared/apps)
+      * /home/hmeij/sharptail/run.gpu or gromacs.sub files
+ --- //[[hmeij@wesleyan.edu|Henk]] 2018/09/20 09:30//
+<code>
+N78
+# devel packages for libjpeg, blas, lapack, boost
+which nvcc
+export PATH=/usr/local/mpich-3.1.4/bin:$PATH
+export LD_LIBRARY_PATH=/usr/local/mpich-3.1.4/lib:$LD_LIBRARY_PATH
+which mpicxx
+# untar stable.gz
+cd lib/gpu
+vi Makefile.linux.double
+# edits
+CUDA_HOME = /usr/local/cuda
+# 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://arnon.dk/matching-sm-architectures-arch-and-gencode-for-various-nvidia-cards/
+# 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/Makefile.mpi
+# edits
+LMP_INC =       -DLAMMPS_GZIP -DLAMMPS_MEMALIGN=64 -DLAMMPS_JPEG
+JPG_INC =       -I/usr/include
+JPG_PATH =      -L/usr/lib64
+JPG_LIB =       -ljpeg
+make purge
+make yes-rigid
+make yes-gpu
+make yes-colloid
+make yes-class2
+make yes-kspace
+make yes-misc
+make yes-molecule
+make yes-user-omp
+make package-update
+which mpicxx
+make mpi
+mv lmp_mpi /usr/local/lammps-11Aug17/lmp_mpi-double-double-with-gpu[-rigid]
+# repeat from scratch for SINGLE_SINGLE and SINGLE_DOUBLE
+# different makefiles same edits
+</code>
 ==== Lammps CPU/GPU ====
@@ Line 17: / Line 94: @@
 <code>
-# on n33, a gpu node
+# N33, a gpu node
-  mkdir /tmp/laamps; cd !$
+  mkdir /tmp/lammps; cd !$
   gunzip lammps-stable.tar.gz
   tar xvf lammps-stable.tar
@@ Line 51: / Line 128: @@
    cd ..
    #no cp MAKE/Makefile.serial MAKE/Makefile.serial_icc
-   # edit MAKE/MAkefile.serial
+   add compiler flag (centos7, 2020: -std=c++11)
+   # edit MAKE/Makefile.serial
    # leave gcc++  icc/icpc -DLAMMPS_JPEG for LMP_INC
    # JPG_INC =   -I/usr/include
@@ Line 132: / Line 212: @@
 # need both /cm/shared... and /cm/local ...
-# the malaysan approach also works, see install file
+# the malaysian approach also works, see install file
@@ Line 268: / Line 348: @@
 # stage the data
 scp -r ~/lammps/colloid-gpu/* .
-# feed the wrapper
+# feed the binary
 /share/apps/CENTOS6/lammps/31Mar17/lmp_mpi -h
 /share/apps/CENTOS6/lammps/31Mar17/lmp_mpi \

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