Amber

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We currently have single CPU and MPI versions of amber8 and amber9.
They are located in /software/amber/amber8 and /software/amber/amber9.
These amber binaries are dynamically linked against the following libraries:

  • intel mkl version 9.1 32bit
  • intel fc core version 9.1.045 32bit

The MPI versions are additionally linked against:

  • MPICH2 1.0.5p4

When invoking amber, be sure that the LD_LIBRARY_PATH includes the appropriate library directories. An example of invocation which does not require altering your environment is:

env LD_LIBRARY_PATH="/software/intel/mkl/9.1/lib/32:/software/intel/fc/9.1.045/lib" /software/amber/amber9/exe/sander

When invoking amber for MPI use, be sure that the appropriate MPICH environment variables are set. This can be done by sourcing /software/mpich/mpich2-1.0.5p4.(sh|csh). See mpich2 for more details.

/software/amber/amber(8|9).(sh|csh) will set the appropriate amber environment variables. LD_LIBRARY_PATH and MPI environment variables are NOT set by this script.

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