Difference between revisions of "Seawulf Items Needed"
From Rizzo_Lab
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== List of Items needed == | == List of Items needed == | ||
*python 2.7 (create module) | *python 2.7 (create module) | ||
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***matplotlib | ***matplotlib | ||
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***ipython | ***ipython | ||
***pandas | ***pandas | ||
Revision as of 21:28, 8 March 2017
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
module loaded
AMBER + CUDA7.5 or 8.0 via intel compilers: Fails
modules loaded
/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!"
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