Center for Computational Molecular Science and Technology Georgia Institute of Technology Center for Computational Molecular Science and Technology School of Chemistry and Biochemistry

CCMST Weekly News, May 6 2011

May 6, 2011 4:08 pm EDT

1. Announcements
2. Statistics
3. Tip of the Week

ANNOUNCEMENTS

Scheduled Power Outage, June 4 2011

Please note that there is a scheduled power outage for the MoSE Building scheduled for Saturday, June 4 2001. This power outage will affect the CCMST clusters fgate and ggate. Both clusters will have to be shut down and powered off. All jobs running will be killed. Please plan accordingly.

Please conract Massimo (massimo.malagoli@chemistry.gatech.edu) if you have any question.

STATISTICS

GGATE

Uptime: 7 days
/home directory usage: 19% (8.9 TB available)
/backups directory usage: 56%

Utilization for period from: 04/05/2011 to: 05/05/2011

Note: Full statistics for ggate are available online at: http://ggate.chemistry.gatech.edu:8080 (the link works only for the Gatech Chemistry network)

FGATE

Uptime: 112 days
/home directory usage: 80% (1.2 TB available)
/backups directory usage: 100%

LSF usage for Week 17 (4/25-5/1) (times are in minutes)
GroupJobsTotal CPUAvg CPUAvg WaitAvg Trnr.
Bredas 13 53699 3% 4131 1669 4848
Hernandez 6 175507 9% 29251 14053 45404
Sherrill 1255 435373 22% 347 821 1200
Other 6 3013 0% 502 0 466
Total 1280 667592 34% 522 887 1441

Note: percentages refer to the total CPU time available for the period.

Most productive user of the Week: loriab 420705.

EGATE

Uptime: 60 days
/theoryfs/common directory usage: 82% (124 GB available)
/theoryfs/ccmst directory usage: 93% (67 GB available)

LSF usage for Week 17 (4/25-5/1) (times are in minutes)
GroupJobsTotal CPUAvg CPUAvg WaitAvg Trnr.
Hernandez 3147 795797 53% 253 154 580
Other 206 283431 19% 1376 45 1431
Total 3353 1079232 71% 322 147 633

Note: percentages refer to the total CPU time available for the period.

Most productive user of the Week: hagy 795797.

TIP OF THE WEEK

By Massimo

Working on Ggate: MPICH

MPICH is the default MPI installation on ggate, and can be accessed without having to modify any environment variable. The commands mpicc, mpiCC, mpif77 and mpif90 can be used to compile and link MPI programs written in C, C++, Fortran77 and Fortran90, respectively. These command are wrappers that sets the environment for compiling and linking using MPICH. By default mpicc, mpiCC and mpif77 use the GNU compilers (gcc, g++, gfortran), while mpif90 uses the Intel fortran compiler (ifort). To see the parameters used by the wrapper scripts you ca use the -show option:

malagoli@greengate ~]$ mpicc -show
gcc -L/usr/lib64/MPICH/p4/gnu -I/usr/include -lmpi -lbproc

A compiler different than the default one can be selected using the options -cc for mpicc, -cxx for mpiCC, and -fc for mpif77. For instance:

[malagoli@greengate ~]$ mpicc -cc=icc -show
icc -shared-intel -L/usr/lib64/MPICH/p4/intel -I/usr/include -lmpi -lbproc

[malagoli@greengate ~]$ mpiCC -cxx=icc -show
icc -shared-intel -L/usr/lib64/MPICH/p4/intel -lmpich++-intel -lmpich-intel -I/usr/include/mpi2c++ -lbproc

[malagoli@greengate ~]$ mpif77 -fc=ifort -show
ifort -shared-intel -L/usr/lib64/MPICH/p4/intel -I/usr/include -lmpich-intel -lmpi -lmpichfarg -lbproc -lmpe

Program using MPICH can be run using the mpirun command.

Do you have usage tips that you want to share with the other CCMST users? Please send them to Massimo (massimo.malagoli@chemistry.gatech.edu) for inclusion in the Tip of the Week section.