Installing TCE

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=== Installation ===
 
=== Installation ===
 +
 +
==== Installing Un-fused Code ====
  
 
To get the unfused code, go to the main branch(tag:release-08012005),
 
To get the unfused code, go to the main branch(tag:release-08012005),
−
# Input file:
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===== Select an Input File =====
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    spin-adapted ccd:  ccd-sym.eq
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Input file:
−
    spin-adapted ccsd:  ccsd_marcel.eq
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*    spin-adapted ccd:  ccd-sym.eq
−
    spin-orbital ccd:  spin_ccd.eq
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*    spin-adapted ccsd:  ccsd_marcel.eq
−
    spin-orbital ccsd:  None
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*    spin-orbital ccd:  spin_ccd.eq
−
    spin-adapted ccsdt: ccsdt_marcel.eq
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*    spin-orbital ccsd:  None
−
    spin-orbital ccsdt: None
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*    spin-adapted ccsdt: ccsdt_marcel.eq
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# Compile option: -o3 -m0 --symmetry
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*    spin-orbital ccsdt: None
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# If you want to generate code with debug info(print some intermedaite
+
 
 +
===== 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
 
result in computation), go to edu/ohio_state/cis/tce/symmetry, set the
 
variable debugInfo as true in AllSymCodeGen.java. Otherwise, set it
 
variable debugInfo as true in AllSymCodeGen.java. Otherwise, set it
 
to false.
 
to false.
−
# The current TCE system can't generate correct dense code. I first
+
 
 +
===== 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.
 
generate code without --symmetry option, then manually change it.
−
# The compiler will not only generate Fortran code, also only perm files
+
 
 +
===== 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
 
for intermediate arrays. You need to copy all perm files generated with
 
code to execution directory.
 
code to execution directory.
  
 +
==== Installing fused code ====
  
 
To get the fused code, go to the fusion branch(tag:fusion_20061228)
 
To get the fused code, go to the fusion branch(tag:fusion_20061228)
−
(1) Input file:
 
−
    spin-adapted ccd:  ccd-sym-disk.eq
 
−
    spin-adapted ccsd: ccsd_marcel-disk.eq
 
  
−
(2) Compile option:  -o4 -m1 -t1 -f1 --symmetry -nonfusiontiling
+
===== Select Input File =====
  
−
(3) If you want to generate code with debug info, go to
+
*    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 Debuggins 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
 
edu/ohio_state/cis/tce/symmetry, set Util.debugInfo in CodeGen.java and
 
debugInfo in Util.java as true. Otherwise, set them to false.
 
debugInfo in Util.java as true. Otherwise, set them to false.
  
−
(4) The fused code doesn't include perm info. There is no perm files for
+
===== Notes =====
 +
 
 +
The fused code doesn't include perm info. There is no perm files for
 
fused code.
 
fused code.
 +
 +
=== Input file: ===
 +
 
=== Tips ===
 
=== Tips ===
  

Revision as of 21:05, 13 December 2007

Contents

TCE Installation Instructions

Installation

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 Debuggins 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.

Input file:

Tips

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.


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


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.


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.


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.


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)
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