Installing TCE

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Revision as of 21:25, 13 December 2007

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

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

@@ Line 1: / Line 1: @@
-== TCE Installation Instructions ==
+=== Installing Un-fused Code ===
-=== Installation ===
-==== Installing Un-fused Code ====
 To get the unfused code, go to the main branch(tag:release-08012005),
-===== Select an Input File =====
+==== Select an Input File ====
 Input file:
 *    spin-adapted ccd:   ccd-sym.eq
@@ Line 15: / Line 11: @@
 *    spin-orbital ccsdt: None
-===== Select Compiler Flags =====
+==== Select Compiler Flags ====
 Compile option: -o3 -m0 --symmetry
-===== Select Debugging Options =====
+==== 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
@@ Line 25: / Line 21: @@
 to false.
-===== Edit Generated Code for Dense Mode operation =====
+==== 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 =====
+==== 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 ====
+=== Installing fused code ===
 To get the fused code, go to the fusion branch(tag:fusion_20061228)
-===== Select Input File =====
+==== Select Input File ====
 *    spin-adapted ccd:  ccd-sym-disk.eq
 *    spin-adapted ccsd: ccsd_marcel-disk.eq
-===== Select Compiler Flags =====
+==== Select Compiler Flags ====
 Compile option:  -o4 -m1 -t1 -f1 --symmetry -nonfusiontiling
-===== Select Debuggins Options =====
+==== 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 =====
+==== Notes ====
 The fused code doesn't include perm info. There is no perm files for
 fused code.
-=== Input file: ===
 === Tips ===
 ---------------------------------------------------------------------
-Tip1: source files
+====Tip 1: source files====
 Some programs have different implemental versions.
 I save these different versions in $NWCHEM/src/tce/back, when you
@@ Line 72: / Line 67: @@
----------------------------------------------------------------------
+====Tip 2: driver====
-Tip2: driver
 There are some variables in the ohio_tce_reformat.F, you need to change
@@ Line 85: / Line 79: @@
-------------------------------------------------------------------
-Tip3: perm
+====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.
@@ Line 92: / Line 86: @@
-------------------------------------------------------------------
+====Tip 4: OTCE====
-Tip4: OTCE
 To run non-fusion code, install the OTCE library by
 $NWCHEM/src/tce/otce/GNUmakefile.nonfusion.
@@ Line 101: / Line 94: @@
 between fusion and non-fusion code.
+====Tip 5: input====
-------------------------------------------------------------------
-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
@@ Line 110: / Line 101: @@
-------------------------------------------------------------------
-Detailed instructions:
-. Spin-Adapted CCD with fusion, all intermediate arrays are in memory
+===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
@@ Line 120: / Line 111: @@
    (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

Installing TCE

Revision as of 21:25, 13 December 2007

Contents

Installing Un-fused Code

Select an Input File

Select Compiler Flags

Select Debugging Options

Edit Generated Code for Dense Mode operation

Copy perm files

Installing fused code

Select Input File

Select Compiler Flags

Select Debugging Options

Notes

Tips

Tip 1: source files

Tip 2: driver

Tip 3: perm

Tip 4: OTCE

Tip 5: input

Detailed instructions

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

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

Spin-Adapted CCD without fusion

Spin-Orbital CCD without fusion

Spin-Adapted CCSD with fusion

Spin-Adapted CCSD without fusion

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