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--- cluster:172 [2018/08/22 14:41]
hmeij07 [Amber 16]
+++ cluster:172 [2018/08/22 20:18]
hmeij07 [Amber]
@@ Line 220: / Line 220: @@
 make install | tee -a amber16-install.log 2>&1
 Installation of Amber16 (parallel) is complete at Wed Aug 22 10:36:45 EDT 2018.
+export PATH=/usr/local/cuda/bin:/usr/local/cuda/jre/bin:/usr/local/cuda/nvvm/bin:$PATH
+export LD_LIBRARY_PATH=/usr/local/cuda/lib64:/usr/local/cuda/jre/lib:$LD_LIBRARY_PATH
+# $AMBERHOME/AmberTools/src/configure2
+# edit and bypass cuda test for 9.0 -> 9.2 version
+# please be sure to verify any results against known outcomes
+export CUDA_HOME=/usr/local/cuda
+./configure -cuda gnu | tee -a  amber16-install.log 2>&1
+source /usr/local/amber16/amber.sh
+make install | tee -a amber16-install.log 2>&1
+Installation of pmemd.cuda complete
+ ./configure -mpi -cuda gnu | tee -a  amber16-install.log 2>&1
+source /usr/local/amber16/amber.sh
+make install | tee -a amber16-install.log 2>&1
+Installation of pmemd.cuda.MPI complete
+[hmeij@n37 amber16]$ ls -l bin/pmemd*
+-rwxr-xr-x 1 hmeij its  3097968 Aug 22 10:12 bin/pmemd
+lrwxrwxrwx 1 hmeij its       15 Aug 22 15:19 bin/pmemd.cuda -> \
+pmemd.cuda_SPFP
+-rwxr-xr-x 1 hmeij its 38851928 Aug 22 15:25 bin/pmemd.cuda_DPFP
+-rwxr-xr-x 1 hmeij its 39436704 Aug 22 16:04 bin/pmemd.cuda_DPFP.MPI
+lrwxrwxrwx 1 hmeij its       19 Aug 22 15:57 bin/pmemd.cuda.MPI -> \
+pmemd.cuda_SPFP.MPI
+-rwxr-xr-x 1 hmeij its 32950848 Aug 22 15:19 bin/pmemd.cuda_SPFP
+-rwxr-xr-x 1 hmeij its 33531456 Aug 22 15:57 bin/pmemd.cuda_SPFP.MPI
+-rwxr-xr-x 1 hmeij its 33405504 Aug 22 15:31 bin/pmemd.cuda_SPXP
+-rwxr-xr-x 1 hmeij its 33990208 Aug 22 16:10 bin/pmemd.cuda_SPXP.MPI
+-rwxr-xr-x 1 hmeij its  3647784 Aug 22 10:36 bin/pmemd.MPI
 </code>
+==== Gromacs ====
 \\
 **[[cluster:0|Back]]**

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