Seawulf Cluster Assessment

Programs/Software Needed

• csh --solved
• python 2.7 (create a module/ tkinter still in progress)

1. numpy
2. matplotlib
3. tkinter
4. scipy

• X-11 Forwarding
• gs (ghostscript)
• wget
• gnuplot
• grace

Programs/Installed

• DOCK

  Compiled successfully with  gcc (Dwight M.)
  Having issues with the intel compilers

• AMBER

 Cannot be installed using its default configure script  Reason: csh is not installed
 I commented out the check for "csh" and it compiled fine
 Parallel version is not scaling well across multiple nodes (check inifiniband) (compiled with gcc 4.9.2) openmpi 1.10.2 

• Moe 2012

 when I try to execute ./moebatch I get the following error:
  /gpfs/home/tmcgee/local/moe2012/bin-lnux/moebatch: error while loading shared libraries: libgcc_s.so.1: wrong ELF
  class: ELFCLASS64
  It could be the result of a 64 bit lib instead of 32 bit lib possibly

• Format vs-protocol

 Jiaye: I was trying to submit a job to the queue using the following header:
     #!/bin/bash
     #PBS -l walltime=4:00:00
     #PBS -I -l nodes=1:ppn=24
     #PBS -N fully-act-wt
     #PBS -V
     #PBS -q short

 I got this error msg: 
     id: cannot find name for group ID 108645329