Installing TCE

Contents 1 Installing Un-fused Code 1.1 Select an Input File 1.2 Select Compiler Flags 1.3 Select Debugging Options 1.4 Edit Generated Code for Dense Mode operation 1.5 Copy perm files 2 Installing fused code 2.1 Select Input File 2.2 Select Compiler Flags 2.3 Select Debugging Options 2.4 Notes 3 Tips 3.1 Tip 1: source files 3.2 Tip 2: driver 3.3 Tip 3: perm 3.4 Tip 4: OTCE 3.5 Tip 5: input 4 Detailed instructions 4.1 Spin-Adapted CCD with fusion, all intermediate arrays are in memory 4.2 Spin-Adapted CCD with fusion, some intermediate arrays are on disk 4.3 Spin-Adapted CCD without fusion 4.4 Spin-Orbital CCD without fusion 4.5 Spin-Adapted CCSD with fusion 4.6 Spin-Adapted CCSD without fusion

Installing Un-fused Code

To get the unfused code, go to the main branch(tag:release-08012005),

Select an Input File

Input file:

• spin-adapted ccd: ccd-sym.eq
• spin-adapted ccsd: ccsd_marcel.eq
• spin-orbital ccd: spin_ccd.eq
• spin-orbital ccsd: None
• spin-adapted ccsdt: ccsdt_marcel.eq
• spin-orbital ccsdt: None

Select Compiler Flags

Compile option: -o3 -m0 --symmetry

Select Debugging Options

If you want to generate code with debug info(print some intermedaite result in computation), go to edu/ohio_state/cis/tce/symmetry, set the variable debugInfo as true in AllSymCodeGen.java. Otherwise, set it to false.

Edit Generated Code for Dense Mode operation

The current TCE system can't generate correct dense code. I first generate code without --symmetry option, then manually change it.

Copy perm files

The compiler will not only generate Fortran code, also only perm files

for intermediate arrays. You need to copy all perm files generated with code to execution directory.

Installing fused code

To get the fused code, go to the fusion branch(tag:fusion_20061228)

Select Input File

• spin-adapted ccd: ccd-sym-disk.eq
• spin-adapted ccsd: ccsd_marcel-disk.eq

Select Compiler Flags

Compile option: -o4 -m1 -t1 -f1 --symmetry -nonfusiontiling

Select Debugging Options

If you want to generate code with debug info, go to edu/ohio_state/cis/tce/symmetry, set Util.debugInfo in CodeGen.java and debugInfo in Util.java as true. Otherwise, set them to false.

Notes

The fused code doesn't include perm info. There is no perm files for fused code.

Tips

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Tip 1: 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.

Tip 2: 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

Tip 3: 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.

Tip 4: 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.

Tip 5: 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.

Detailed instructions

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)

Spin-Adapted CCD with fusion, some intermediate arrays are on disk

• source: $NWCHEM/src/tce/back/ccd_sym.fusion.outofcore.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)

Spin-Adapted CCD without fusion

• source: $NWCHEM/src/tce/back/ccd_sym.nonfused.spin_adapted.F

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

• Perm files: $NWCHEM/bin/LINUX64/perm/ccd
• 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)

Spin-Orbital CCD without fusion

• source: $NWCHEM/src/tce/back/spin_ccd.F

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

• Perm files: $NWCHEM/bin/LINUX64/perm/orbital/ccd

• Input files:

$NWCHEM/bin/LINUX64/input/h2o_ccd_spin_orbital.nw $NWCHEM/bin/LINUX64/input/c2h4_small_ccd_orbital.nw

Spin-Adapted CCSD with fusion

• source: $NWCHEM/src/tce/back/ccsd.spin-adapted.fusion.F

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

• Perm files: No perm files

• Input files:

$NWCHEM/bin/LINUX64/input/h2o_ccsd.nw

Spin-Adapted CCSD without fusion

• source: $NWCHEM/src/tce/back/ccsd.spin-adapted.nofusion.F

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

• Perm files: $NWCHEM/bin/LINUX64/perm/ccsd

• Input files:

$NWCHEM/bin/LINUX64/input/h2o_ccsd.nw