Thread: Compiling GAMESS

Originally posted by: hazards, Tue Nov 06, 2007 7:06 pm

Folks,

I am trying to set up gamess on a 16 node linux cluster with platform OCS/Rocks as the management software.
My CPUs are INTEL dual quadcore Xeons.

I have made it through steps 1-6 of the GAMESS process described in readme.unix. Step 7 is

lked gamess L01 >& lked_L01.log &

Doing that left these lines in lked_L01.log and no executable:

"GAMESS will be linked into the executable image gamess.L01.x
Warning. No Math Library was found, you should install ACML".

Googling "ACML" takes me to an AMD math libraries page. I can also find web locations to download INTEL MATH libraries.

Just where are the math libraries installed in Platform OCS?

Starr

Originally posted by: mblack, Mon Nov 12, 2007 3:53 pm

Originally Posted by admin_ocs4

Originally posted by: hazards, Tue Nov 06, 2007 7:06 pm

Folks,

I am trying to set up gamess on a 16 node linux cluster with platform OCS/Rocks as the management software.
My CPUs are INTEL dual quadcore Xeons.

I have made it through steps 1-6 of the GAMESS process described in readme.unix. Step 7 is

lked gamess L01 >& lked_L01.log &

Doing that left these lines in lked_L01.log and no executable:

"GAMESS will be linked into the executable image gamess.L01.x
Warning. No Math Library was found, you should install ACML".

Googling "ACML" takes me to an AMD math libraries page. I can also find web locations to download INTEL MATH libraries.

Just where are the math libraries installed in Platform OCS?

Starr

Hi Hazards

ACML is the AMD Core Math Library. You are using Intel Xeons, so this is probably not what you want. You'll need to change it to link against something else. If the source code has a "configure" script try running it with "--help" to see if there is an option for setting the math library type or location.

The Atlas and Lapack packages are installed in /usr/lib64. You probably want to link against those. If you have a license for the Intel Software Tools roll you could link against the Intel math libraries.

M.

Originally posted by: mblack, Mon Nov 12, 2007 7:33 pm

Gamess doesn't use any autoconfig staff, for building it. We need to follow the building step come with it.

This is what I do for building Gamess on OCS 4.4 cluster:

1. get the tar bar and untar it under /share/apps, so every compute node in the cluster can access it.

2. the building instruction is under /share/apps/gamess/misc, called readme.unix.

3. follow the instructions, modify the scripts comp, compall and lked scripts change the TARGET to linux64 and main directory to /share/apps/gamess. Then do the step 1 to step 5 according to the instruction

4. build ddi module, modify ddi/compddi script, and change the TARGET as linux64, if your cluster is larger than 64 nodes, you may also want to change the MAXNODES to something bigger.

5. Then we need to run lked, at this stage we want to define the ACML library, in OCS, we use BLAS , I hack the lked script, here is the diff:

[root@supprocks gamess]# diff lked lked.orig
394,396d393
< setenv ACMLPATH /usr/lib64
< set LIBRARIES="$ACMLPATH/libblas.a"
< set BLAS=' '
398a396
> exit 4

6. finish the rest steps follow the instruction.