Seawulf Items Needed
From Rizzo_Lab
List of Items needed
- python 2.7 (create module)
- 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 or 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!" |