PGI Guide to GAMESS

This guide is intended to help PGI customers build and run the General Atomic and Molecular Electronic Structure System (GAMESS) using PGI 6.0 compilers on a 64-bit Linux system.

 
Version Information
  This guide was created for the GAMESS Novemeber 22, 2004 version and PGI Release 6.0 pgf90 and pgcc 64-bit compilers on a 64-bit Linux system. Both AMD™ AMD64/Opteron and Intel® Xeon with EM64T are supported.
Application Notes
  Information about GAMESS can be found at the GAMESS home page. GAMESS is maintained by the members of the Gordon research group at Iowa State University. From the GAMESS Home page:

GAMESS is a program for ab initio quantum chemistry. Briefly, GAMESS can compute SCF wave functions ranging from RHF, ROHF, UHF, GVB, and MCSCF. Correlation corrections to these SCF wave functions include Configuration Interaction, second order perturbation theory, and Coupled-Cluster approaches, as well as the Density Functional Theory approximation. Analytic gradients are available, for automatic geometry optimization, transition state searches, or reaction path following. Computation of the energy hessian permits prediction of vibrational frequencies. The chart below summarizes the program's present capabilities for obtaining wave functions, applying correlation treatments, and computing derivatives. A variety of molecular properties, ranging from simple dipole moments to frequency dependent hyperpolarizabilities may be computed. Many basis sets are stored internally, and together with effective core potentials, all elements up to Radon may be included in molec ules. Several graphics programs are available for viewing of the final results. Many of the computational functions can be performed using direct techniques, or in parallel on appropriate hardware.

Obtaining the Source Code
  Information on obtaining the GAMESS source code can be found at the US Government's Ames Laboratory. The Ames lab requires you to register before downloading the source code.
Dependencies
  No known dependencies.
Configuration and Set-up Information
  Once unpacked, please read the enclosed documentation (*.DOC) files and the "readme.unix" file in the "misc" directory.  To build and run GAMESS, you will first need to edit several scripts (ddi/compddi, compall, comp, lked, rungms, runall). Due to license restrictions on the source code, we cannot make available pre configured versions of these files. Note that the line numbers may change with each release of GAMESS.

ddi/compddi
  1. Line 17: set the "TARGET" to "amd64".
compall
  1. Line 15: set the "TARGET" to "amd64".
  2. Line 16: replace the "/u1/mike/gamess" with the root directory of your GAMESS package.
  3. Line 36: Change the CCOMP flags for amd64 to:
    if  ($TARGET == amd64)      set CCOMP='pgcc -fastsse'
comp
  1. Line 17: set the "TARGET" to "amd64".
  2. Line 18: replace the "/u1/mike/gamess" with the root directory of your GAMESS package.
  3. Line 47: If you wish to use a BLAS library, i.e. "-lblas" or "-lacml", set "BLAS3=true".
  4. On line 533 set the OPT to
       set OPT = '-fastsse'
  5. On line 536, remove "-Mprof=func" from OPT.
  6. On line 538, you can use either pgf77 or pgf90.  Add "-Mfixed" if you prefer pgf90.

lked
  1. Line 17: set the "TARGET" to "amd64".
  2. Line 18: replace the "/u1/mike/gamess" with the root directory of your GAMESS package.
  3. If you are using pgf90 instead of pgf77, change line 113 to pgf90.
  4. On line 115, change LDOPTS to
       set LDOPTS="$LDOPTS -fastsse -lacml"
    You may use "-lblas" instead of "-lacml" if you prefer. PGI comes with precompiled versions of both the BLAS and ACML libraries. If you wish to use a different BLAS library, be sure to add the location of the library on the link line, ex "-L<BLAS_DIR>".
  5. Add at line 124:
       set BLAS=' '
rungms
  1. Determine where your scratch directory is located. For our testing purposes, we created a "scr" directory in the local gamess directory. Set the "SCR" variable (line 38) to this directory. Note that this should be an absolute path.
  2. In the file assignment section, you should change files starting with "~/scr" to the actual directory location. For our tests, we used the local scr directory. You will also need to change the "ERICFMT" path to the directory containing the ericfmt.dat file.
  3. Line 260: Set the "GMSPATH" to the location of the gamess executable.
runall Change the "chdir" to the location of the gamess executable.
Building GAMESS
 
Steps to build GAMESS
  1. Configure your installation as described in the Configuration Section. Note, you may need to explicitly set your PATH environment variable in the compddi, comp, compall, and lked scripts if you do not define this in a .cshrc file. You can also change the first line of these scripts to "#!/bin/csh -f" to propagate your current environment variables.
  2. Build the activate utility in the tools directory:
    cd tools 
    cp actvte.code actvte.f
    vi actvte.f
    :%s/^\*UNX/    / <--- 4 blanks between the strokes
    :wq 
    pgf77 -o actvte.x actvte.f 
    rm actvte.f 
    cd ../
  3. Enter the "ddi" directory and type "./compddi".
  4. Copy "ddikick.x" to the main directory.
  5. Type "compall" in the main directory to compile the source.
  6. Type "lked" from the command line to link the source.
Your gamess executables are "ddikick.x" and "gamess.00.x".
Running GAMESS
  To run the 37 example data sets, use the "runall" command.  The output can be found in the "examN.log" files. Note that example 36 may require you to increase the maximum shared memory size. Please refer to the ddi/readme.ddi file for more information.
Verifying Correctness
  The "TESTS.DOC" file gives a full explanation on verifying the example program's output.  The abbreviated version is as follows.  The "INPUT CARD" portion of each log file contains some expected values.  You need to search the output to see if these values match the actual output. Note that there are difference between the log file's expected answer and the "TESTS.DOC" file's expected answers.  You should use the log file's expected values.  Also, there might be slight precision variances between the actual and expected values. Precision can change depending upon your system and compiler optimization. See the Precision FAQ for more information.
Known Issues and Limitations
  The following are a list of known issues when using the PGI compilers with GAMESS.  We have included work-arounds where available.
  • Using "-Minline"
    Using "-Minline" with other high level optimizations such as "-fast" will cause several source files to grow too large for compilation and should not be used.
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