Installing TCE

TCE Installation Instructions

Installation

Tips

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Tip1: source files Some programs have different implemental versions. I save these different versions in $NWCHEM/src/tce/back, when you want to run a special version, you need to copy the file to $NWCHEM/src/tce and compile it. For example, all spin-adapted ccd programs are ccd_sym.F. If you want to use the non-fusion version, copy $NWCHEM/src/tce/back/ccd_sym.nonfused.spin_adapted.F to $NWCHEM/src/tce/ccd_sym.F.

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Tip2: driver

There are some variables in the ohio_tce_reformat.F, you need to change them for different execution situations.

(1) spinmode

  if you want to run spin-adapted code, set spinmode=1
  if you want to run spin-orbital code, set spinmode=2

(2) maxiter: The maximal iteration for converge

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Tip3: perm The non-fusion codes need perm files in execution. You can find the corresponding perm files in $NWCHEM4.7/bin/LINUX64/perm. You need to copy these files to execution directory for execution.

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Tip4: OTCE To run non-fusion code, install the OTCE library by $NWCHEM/src/tce/otce/GNUmakefile.nonfusion. To run fusion code, install the OTCE library by $NWCHEM/src/tce/otce/GNUmakefile.fusion. Thus, you need to reinstall the OTCE library each time switching between fusion and non-fusion code.

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Tip5: input The input files can be found in $NWCHEM4.7/bin/LINUX64/input. Note that, for spin-adapted and spin-orbital programs, you need different input files. For fusion and non-fusion programs, you can use the same input file.

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Detailed instructions:

1. Spin-Adapted CCD with fusion, all intermediate arrays are in memory

• source: $NWCHEM/src/tce/back/ccd_sym.fusion.inmemory.F

Copy it to $NWCHEM/src/tce/ccd_sym.F for compilation

• Perm files: No perm file
• Input files:

 (smallest case): $NWCHEM/bin/LINUX64/input/test1.nw (O=5, V=2)
 (largest case): $NWCHEM/bin/LINUX64/input/hex_med.nw (O=22, V=54)