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Titan is a hybrid-architecture Cray XK7 system with a theoretical peak performance exceeding 27,000 trillion calculations per second (27 petaflops). It contains both advanced 16-core AMD Opteron central processing units (CPUs) and unconventional NIVIDIA Kepler graphics processing units (GPUs).

Bath Queue Walltimes as a Function of Number of Nodes

1 node = 16 cores
#Bin Min Nodes Max Nodes Max Walltime (Hours) Aging Boost (Days)
# 1   11,250        –             24.0             15
# 2    3,750     11,249           24.0              5
# 3      313      3,749           12.0              0
# 4      125        312            6.0              0
# 5        1        124            2.0              0

Software available for CAMM users in Titan

The hypothetical list of software managed by OLCF IT is here. To make sure a particular application, say cdcat, is available in Titan, type
module avail cdcat

What follows is the list of compiled software under /ccs/proj/mat049/camm/titan/.


"amber" refers to two things: a set of molecular mechanical force fields for the simulation of biomolecules (which are in the public domain, and are used in a variety of simulation programs); and a package of molecular simulation programs which includes source code and demos.
  • module load amber # defaults to ambeb12.mpi
  • module load amber12
  • module load amber12.mpi


cp2k is a is a program to perform atomistic and molecular simulations of solid state, liquid, molecular, and biological systems.


Sassena is a highly scalable parallelized software for calculating neutron and xray scattering intensities from all-atomic molecular dynamics simulations.

  • module load sassena  # sets SASSENADB variable and updates PATH with bin directory where sassena executable resides.
  • $SASSENADB directory contains sample PBS scripts for coherent and incoherent scattering calculations, as well as coherent and incoherent configuration files.


vmd is a molecular visualization program for displaying, animating, and analyzing large biomolecular systems using 3-D graphics and built-in scripting.
  • module load vmd