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--- cluster:161 [2018/08/23 12:45]
hmeij07
+++ cluster:161 [2020/07/16 17:16] (current)
hmeij07
@@ Line 4: / Line 4: @@
 ==== lammps-11Aug17 ====
-ok, new version much easier
+lammps-11Aug17 (n78)\\
+and now lammps-22Aug18 (n33-n37)\\
+and now lammps-5Jun19 (microway)\\
-<code>
+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
@@ Line 20: / Line 34: @@
 # edits
 CUDA_HOME = /usr/local/cuda
-# best fitting ARCH for GTX 1080 with CUDA 8
+# 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
@@ Line 36: / Line 57: @@
 JPG_LIB =       -ljpeg
+make purge
+make yes-rigid
 make yes-gpu
 make yes-colloid
@@ Line 42: / Line 66: @@
 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
+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
@@ Line 66: / 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 100: / 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 181: / 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

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