Difference between revisions of "Seawulf Items Needed"
From Rizzo_Lab
(→AMBER CUDA builds) |
(→List of Items needed) |
||
| (7 intermediate revisions by 3 users not shown) | |||
| Line 1: | Line 1: | ||
== List of Items needed == | == List of Items needed == | ||
*python 2.7 (create module) | *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 | * X11 forwarding | ||
*Increase GPU queue max walltime to 12hrs | *Increase GPU queue max walltime to 12hrs | ||
===AMBER CUDA builds=== | ===AMBER CUDA builds=== | ||
| − | AMBER + CUDA7.5 | + | AMBER + '''CUDA7.5 or 8.0''' via GCC compilers: OK<br> |
module loaded | module loaded | ||
{| | {| | ||
<pre>1) torque/6.0.2 2) cuda75/toolkit/7.5.18</pre> | <pre>1) torque/6.0.2 2) cuda75/toolkit/7.5.18</pre> | ||
|} | |} | ||
| − | AMBER + '''CUDA7.5 or 8.0''' intel compilers: Fails<br> | + | AMBER + '''CUDA7.5 or 8.0''' via intel compilers: Fails<br> |
modules loaded | modules loaded | ||
{| | {| | ||
Latest revision as of 13:36, 9 March 2017
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!"
|
