View source for Seawulf Items Needed

== List of Items needed ==
*python 2.7 (create module)
***matplotlib
***ipython
***pandas
***cython
***mpi4py
***notebook
***RDKit
****We haven't been using this RDK Toolkit, but it was recommended/used by Michael Gilson and other group, and it seems to be useful and powerful, here's a link to the installation guide page http://www.rdkit.org/docs/Install.html
* X11 forwarding
*Increase GPU queue max walltime to 12hrs
===AMBER CUDA builds===
AMBER + '''CUDA7.5 and 8.0''' via GCC compilers: OK<br>
module loaded
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<pre>1) torque/6.0.2  2) cuda75/toolkit/7.5.18</pre>
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AMBER + '''CUDA7.5 or 8.0''' via intel compilers: Fails<br>
modules loaded
{|
<pre>
   1) torque/6.0.2                    3) intel/mkl/64/2017/0.098         5) cuda75/toolkit/7.5.18
  2) intel/compiler/64/2017/17.0.0   4) intel/mpi/64/2017/0.098 </pre>
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configure -cuda -noX11 --with-python (path to python) intel; fails with the following error
|<pre>/cm/shared/apps/cuda75/toolkit/7.5.18/bin/nvcc  -c -gencode arch=compute_20,code=sm_20 -gencode arch=compute_30,code=sm_30 -gencode arch=compute_50,code=sm_50 -gencode arch=compute_52,code=sm_52 -gencode arch=compute_53,code=sm_53  -o core_kernels.o core_kernels.cu                                                    
In file included from /cm/shared/apps/cuda75/toolkit/7.5.18/bin/..//include/driver_types.h:70:0,
                 from /cm/shared/apps/cuda75/toolkit/7.5.18/bin/..//include/builtin_types.h:59,
                 from /cm/shared/apps/cuda75/toolkit/7.5.18/bin/..//include/cuda_runtime.h:84,
                 from <command-line>:0:
/cm/shared/apps/intel/compilers_and_libraries/2017.0.098/compiler/include/limits.h:36:54: error: missing binary operator before token "("defined(__has_include_next) && __has_include_next(<limits.h>)
                                                      
In file included from /cm/shared/apps/cuda75/toolkit/7.5.18/bin/..//include/math_functions.h:8791:0,
                 from /cm/shared/apps/cuda75/toolkit/7.5.18/bin/..//include/common_functions.h:224,
                 from /cm/shared/apps/cuda75/toolkit/7.5.18/bin/..//include/cuda_runtime.h:112,
                 from <command-line>:0:
/cm/shared/apps/intel/compilers_and_libraries/2017.0.098/compiler/include/math.h:108:3: error: #error "This Intel <math.h> is for use with only the Intel compilers!"
 # error "This Intel <math.h> is for use with only the Intel compilers!"</pre>
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