Compiling NWChem Advice....

From NWChem

Viewed 1244 times, With a total of 13 Posts

Forum >> NWChem's corner >> Compiling NWChem

Chrisn77 Member
Profile
Send PM

Just Got Here

Threads 1
Posts 1

4:35:41 AM PST - Mon, Dec 13th 2010
Hi All, I same across the following web-site with good instructions on compiling NWChem: HPC Advisory Council - NWChem Best Practice I thought I ought to share! cheers, Chris.

Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
Profile
Send PM

Forum Regular

Threads 2
Posts 285

3:57:23 PM PST - Tue, Jan 11th 2011
Thanks for sharing. Bert Quote:Chrisn77 Dec 13th 11:35 am Hi All, I same across the following web-site with good instructions on compiling NWChem: HPC Advisory Council - NWChem Best Practice I thought I ought to share! cheers, Chris.

Guest -
Send PM

11:30:58 PM PST - Sun, Jan 16th 2011

Shenggangli Member
Profile
Send PM

Clicked A Few Times

Threads 1
Posts 9

12:09:14 AM PDT - Mon, Jun 13th 2011

I got the following error message right after the initialization of the program after building NWChem following these directions:

                                NWChem DFT Module

                                -----------------





                    Ti2O4 1Ag C2h BP86/aug-cc-pVDZ(-PP) TDDFT

rank 0 in job 5 computea-01_34827 caused collective abort of all ranks

 exit status of rank 0: killed by signal 9

I was able to run a simple H2O calculation, but as soon as I run a little larger calculation, the job failed. I am using the following compilers and libraries:

/app/intel/Compiler/11.1/072/bin/intel64/ifort
/app/intel/Compiler/11.1/064/bin/intel64/icc
/app/intel/impi/4.0.0.025/
Interconnect is OpenIB.
And I am running on a single node.

Any help will be greatly appreciated.

Shenggang.

Edited On 12:14:40 AM PDT - Mon, Jun 13th 2011 by Shenggangli

Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
Profile
Send PM

Forum Regular

Threads 2
Posts 285

3:18:39 PM PDT - Wed, Jul 6th 2011
How much memory are you asking for and how much memory do you have? It's unclear why the calculation would abort at this stage. Could you post the input deck and a little bit more about the output. Bert Quote:Shenggangli Jun 13th 7:09 am I got the following error message right after the initialization of the program after building NWChem following these directions: NWChem DFT Module ----------------- Ti2O4 1Ag C2h BP86/aug-cc-pVDZ(-PP) TDDFT rank 0 in job 5 computea-01_34827 caused collective abort of all ranks exit status of rank 0: killed by signal 9 I was able to run a simple H2O calculation, but as soon as I run a little larger calculation, the job failed. I am using the following compilers and libraries: /app/intel/Compiler/11.1/072/bin/intel64/ifort /app/intel/Compiler/11.1/064/bin/intel64/icc /app/intel/impi/4.0.0.025/ Interconnect is OpenIB. And I am running on a single node. Any help will be greatly appreciated. Shenggang.

Shenggangli Member
Profile
Send PM

Clicked A Few Times

Threads 1
Posts 9

6:55:19 PM PDT - Sun, Jul 17th 2011

The input is pretty regular, and I only claim 512MB of memory per processor, and I have 16 GB in total. The same job runs with a build using the GNU compilers.

echo
start ti2o4.1ag.c2h.tddft.bp86.ad
memory 512 mb
title "Ti2O4 1Ag C2h BP86/aug-cc-pVDZ(-PP) TDDFT"
charge 0

geometry

 TI     0.000000    1.358790    0.000000

 O      0.000000    0.000000    1.259175

 O      0.000000    0.000000   -1.259175

 TI     0.000000   -1.358790    0.000000

 O      1.390706   -2.234545    0.000000

 O     -1.390706    2.234545    0.000000

symmetry c2h
end

basis spherical
O library aug-cc-pVDZ

cc-pVDZ-PP

Ti s

     1179.85   0.000280

     175.264   0.001649

     15.4371   0.054881

     5.46437   -0.384598

     1.11430   0.726613

     0.474843   0.464209

     0.084602   0.018129

     0.032314   -0.003034

Ti s

     1179.85   -0.000073

     175.264   -0.000495

     15.4371   -0.013825

     5.46437   0.105472

     1.11430   -0.248678

     0.474843   -0.287478

     0.084602   0.598418

     0.032314   0.558246

Ti s

     1179.85   0.000171

     175.264   0.000836

     15.4371   0.032278

     5.46437   -0.235207

     1.11430   0.924182

     0.474843   -0.350426

     0.084602   -1.780466

     0.032314   1.729235

Ti s

     0.032314   1.0

Ti p

     30.4206   0.005258

     8.26043   -0.072253

     2.11785   0.314105

     0.960790   0.506006

     0.418681   0.290650

     0.116841   0.027032

     0.039440   -0.003770

Ti p

     30.4206   -0.001192

     8.26043   0.018066

     2.11785   -0.087998

     0.960790   -0.174911

     0.418681   -0.045726

     0.116841   0.558068

     0.039440   0.556683

Ti p

     30.4206   -0.001470

     8.26043   0.022249

     2.11785   -0.105142

     0.960790   -0.216938

     0.418681   -0.081574

     0.116841   0.803506

     0.039440   0.315929

Ti p

     0.039440   1.0

Ti d

     21.7936   0.025345

     6.7014   0.112634

     2.30235   0.289321

     0.81126   0.427201

     0.268201   0.390352

     0.077546   0.148302

Ti d

     21.7936   -0.025853

     6.7014   -0.118705

     2.30235   -0.292861

     0.81126   -0.337560

     0.268201   0.306027

     0.077546   0.711637

Ti d

     0.077546   1.0

Ti f

     0.4980   1.0

aug-cc-pVDZ-PP

Ti s

     0.0123   1.0

Ti p

     0.0133   1.0

Ti d

     0.0224   1.0

Ti f

     0.1185   1.0

end

ecp
Ti nelec 10
Ti S
2 12.68545278327510 130.80332818219401
2 5.60443403028738 20.28841794549380
Ti P
2 12.16470843145440 32.17007242591840
2 11.83573845353970 54.94536681653020
2 4.20933536504579 2.08550079252638
2 4.87027289311104 6.50179581409069
Ti D
2 16.69258854674990 -9.43456596695940
2 17.44887629757160 -15.01358236125450
2 4.87042604412202 0.06111200391995
2 4.88118144645471 0.05753055973493
Ti F
2 8.70406407124751 -1.96536087719181
2 10.12717654527650 -3.75480071683613
end

dft

  vectors swap 28 29 output ti2o4.1ag.c2h.tddft.bp86.ad.movecs

  xc becke88 perdew86

  grid xfine

  mult 1

  iterations 100

end
task dft

Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
Profile
Send PM

Forum Regular

Threads 2
Posts 285

1:59:49 PM PDT - Mon, Jul 18th 2011

This clearly sounds like a compiler issue. I've seen others finding problems with the latest Intel compiler. Do you have access to another compiler (other then GNU that works), or Intel 10?

Bert

Quote:Shenggangli Jul 18th 1:55 am

The input is pretty regular, and I only claim 512MB of memory per processor, and I have 16 GB in total. The same job runs with a build using the GNU compilers.

echo
start ti2o4.1ag.c2h.tddft.bp86.ad
memory 512 mb
title "Ti2O4 1Ag C2h BP86/aug-cc-pVDZ(-PP) TDDFT"
charge 0

geometry

 TI     0.000000    1.358790    0.000000

 O      0.000000    0.000000    1.259175

 O      0.000000    0.000000   -1.259175

 TI     0.000000   -1.358790    0.000000

 O      1.390706   -2.234545    0.000000

 O     -1.390706    2.234545    0.000000

symmetry c2h
end

basis spherical
O library aug-cc-pVDZ

cc-pVDZ-PP

Ti s

     1179.85   0.000280

     175.264   0.001649

     15.4371   0.054881

     5.46437   -0.384598

     1.11430   0.726613

     0.474843   0.464209

     0.084602   0.018129

     0.032314   -0.003034

Ti s

     1179.85   -0.000073

     175.264   -0.000495

     15.4371   -0.013825

     5.46437   0.105472

     1.11430   -0.248678

     0.474843   -0.287478

     0.084602   0.598418

     0.032314   0.558246

Ti s

     1179.85   0.000171

     175.264   0.000836

     15.4371   0.032278

     5.46437   -0.235207

     1.11430   0.924182

     0.474843   -0.350426

     0.084602   -1.780466

     0.032314   1.729235

Ti s

     0.032314   1.0

Ti p

     30.4206   0.005258

     8.26043   -0.072253

     2.11785   0.314105

     0.960790   0.506006

     0.418681   0.290650

     0.116841   0.027032

     0.039440   -0.003770

Ti p

     30.4206   -0.001192

     8.26043   0.018066

     2.11785   -0.087998

     0.960790   -0.174911

     0.418681   -0.045726

     0.116841   0.558068

     0.039440   0.556683

Ti p

     30.4206   -0.001470

     8.26043   0.022249

     2.11785   -0.105142

     0.960790   -0.216938

     0.418681   -0.081574

     0.116841   0.803506

     0.039440   0.315929

Ti p

     0.039440   1.0

Ti d

     21.7936   0.025345

     6.7014   0.112634

     2.30235   0.289321

     0.81126   0.427201

     0.268201   0.390352

     0.077546   0.148302

Ti d

     21.7936   -0.025853

     6.7014   -0.118705

     2.30235   -0.292861

     0.81126   -0.337560

     0.268201   0.306027

     0.077546   0.711637

Ti d

     0.077546   1.0

Ti f

     0.4980   1.0

aug-cc-pVDZ-PP

Ti s

     0.0123   1.0

Ti p

     0.0133   1.0

Ti d

     0.0224   1.0

Ti f

     0.1185   1.0

end

ecp
Ti nelec 10
Ti S
2 12.68545278327510 130.80332818219401
2 5.60443403028738 20.28841794549380
Ti P
2 12.16470843145440 32.17007242591840
2 11.83573845353970 54.94536681653020
2 4.20933536504579 2.08550079252638
2 4.87027289311104 6.50179581409069
Ti D
2 16.69258854674990 -9.43456596695940
2 17.44887629757160 -15.01358236125450
2 4.87042604412202 0.06111200391995
2 4.88118144645471 0.05753055973493
Ti F
2 8.70406407124751 -1.96536087719181
2 10.12717654527650 -3.75480071683613
end

dft

  vectors swap 28 29 output ti2o4.1ag.c2h.tddft.bp86.ad.movecs

  xc becke88 perdew86

  grid xfine

  mult 1

  iterations 100

end
task dft

Shenggangli Member
Profile
Send PM

Clicked A Few Times

Threads 1
Posts 9

7:09:28 PM PDT - Mon, Jul 18th 2011
We have. I will try some old versions of the Intel compilers. I will let you know what happenes. Thanks. Quote:Bert Jul 18th 8:59 pm This clearly sounds like a compiler issue. I've seen others finding problems with the latest Intel compiler. Do you have access to another compiler (other then GNU that works), or Intel 10? Bert

Shenggangli Member
Profile
Send PM

Clicked A Few Times

Threads 1
Posts 9

1:49:03 AM PDT - Thu, Jul 21st 2011

I doubt it is really due to the compiler problem. As indicated by the following output (NWChem built with Intel 10.1.025 and MKL 10.1 and MPICH), maybe it has something to with MPI. The same MPI library works for Molpro and other programs.

 

                                NWChem SCF Module

                                -----------------

                       WO3 1A1 C3v B3LYP/aug-cc-pVDZ(-PP)

 ao basis        = "ao basis"

 functions       =   123

 atoms           =     4

 closed shells   =    19

 open shells     =     0

 charge          =   0.00

 wavefunction    = RHF

 input vectors   = atomic

 output vectors  = ./wo3.1a1.c3v.tddft.b3lyp.ad.movecs

 use symmetry    = T

 symmetry adapt  = T

Summary of "ao basis" -> "ao basis" (spherical)

------------------------------------------------------------------------------

      Tag                 Description            Shells   Functions and Types

---------------- ------------------------------  ------  ---------------------

O                        aug-cc-pVDZ                9       23   4s3p2d

W                       user specified             16       54   5s5p4d2f

     Symmetry analysis of basis

     --------------------------

       a'         74

       a"         49

p2_26088: p4_error: net_recv read: probable EOF on socket: 1
p4_26092: p4_error: net_recv read: probable EOF on socket: 1
p1_26087: p4_error: net_recv read: probable EOF on socket: 1
Last System Error Message from Task 0:: Inappropriate ioctl for device
rm_l_2_26091: (1.585938) net_send: could not write to fd=7, errno = 32
p3_26090: p4_error: net_recv read: probable EOF on socket: 1
rm_l_1_26089: (1.589844) net_send: could not write to fd=6, errno = 32

   p4_error: latest msg from perror: Bad file descriptor

rm_l_5_26096: (1.582031) net_send: could not write to fd=11, errno = 9
rm_l_5_26096: p4_error: net_send write: -1
rm_l_3_26093: (1.585938) net_send: could not write to fd=8, errno = 32
rm_l_4_26095: (1.585938) net_send: could not write to fd=9, errno = 32
[0] MPI Abort by user Aborting program !
0:Child process terminated prematurely, status=: 11
(rank:0 hostname:n13 pid:26015):ARMCI DASSERT fail. signaltrap.c:SigChldHandler():167 cond:0
[0] Aborting program!
p0_26015: p4_error: : 0
p3_26090: (7.585938) net_send: could not write to fd=8, errno = 32
p0_26015: (11.617188) net_send: could not write to fd=4, errno = 32
mpiexec: Warning: task 0 exited with status 1.

Quote:Shenggangli Jul 19th 2:09 am

We have. I will try some old versions of the Intel compilers. I will let you know what happenes.

Thanks.

Quote:Bert Jul 18th 8:59 pm

This clearly sounds like a compiler issue. I've seen others finding problems with the latest Intel compiler. Do you have access to another compiler (other then GNU that works), or Intel 10?

Bert

Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
Profile
Send PM

Forum Regular

Threads 2
Posts 285

5:16:18 PM PDT - Tue, Aug 2nd 2011
As NWChem doesn't really use much MPI, but rather directly runs over ARMCI (GA network layer) that uses the IB API, I doubt it is MPI. Can you post the complete build environment (i.e., which environment variables have you set)? Bert Quote:Shenggangli Jul 21st 8:49 am I doubt it is really due to the compiler problem. As indicated by the following output (NWChem built with Intel 10.1.025 and MKL 10.1 and MPICH), maybe it has something to with MPI. The same MPI library works for Molpro and other programs. NWChem SCF Module ----------------- WO3 1A1 C3v B3LYP/aug-cc-pVDZ(-PP) ao basis = "ao basis" functions = 123 atoms = 4 closed shells = 19 open shells = 0 charge = 0.00 wavefunction = RHF input vectors = atomic output vectors = ./wo3.1a1.c3v.tddft.b3lyp.ad.movecs use symmetry = T symmetry adapt = T Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O aug-cc-pVDZ 9 23 4s3p2d W user specified 16 54 5s5p4d2f Symmetry analysis of basis -------------------------- a' 74 a" 49 p2_26088: p4_error: net_recv read: probable EOF on socket: 1 p4_26092: p4_error: net_recv read: probable EOF on socket: 1 p1_26087: p4_error: net_recv read: probable EOF on socket: 1 Last System Error Message from Task 0:: Inappropriate ioctl for device rm_l_2_26091: (1.585938) net_send: could not write to fd=7, errno = 32 p3_26090: p4_error: net_recv read: probable EOF on socket: 1 rm_l_1_26089: (1.589844) net_send: could not write to fd=6, errno = 32 p4_error: latest msg from perror: Bad file descriptor rm_l_5_26096: (1.582031) net_send: could not write to fd=11, errno = 9 rm_l_5_26096: p4_error: net_send write: -1 rm_l_3_26093: (1.585938) net_send: could not write to fd=8, errno = 32 rm_l_4_26095: (1.585938) net_send: could not write to fd=9, errno = 32 [0] MPI Abort by user Aborting program ! 0:Child process terminated prematurely, status=: 11 (rank:0 hostname:n13 pid:26015):ARMCI DASSERT fail. signaltrap.c:SigChldHandler():167 cond:0 [0] Aborting program! p0_26015: p4_error: : 0 p3_26090: (7.585938) net_send: could not write to fd=8, errno = 32 p0_26015: (11.617188) net_send: could not write to fd=4, errno = 32 mpiexec: Warning: task 0 exited with status 1. Quote:Shenggangli Jul 19th 2:09 am We have. I will try some old versions of the Intel compilers. I will let you know what happenes. Thanks. Quote:Bert Jul 18th 8:59 pm This clearly sounds like a compiler issue. I've seen others finding problems with the latest Intel compiler. Do you have access to another compiler (other then GNU that works), or Intel 10? Bert

Shenggangli Member
Profile
Send PM

Clicked A Few Times

Threads 1
Posts 9

11:08:14 PM PDT - Sun, Aug 7th 2011
Hi, Bert, I used ifort/icc 10.1.026. !/bin/bash export NWCHEM_TOP=/home/sli/source/nwchem-6.0 export LARGE_FILES=TRUE export NWCHEM_TARGET=LINUX64 export USE_MPI=y export USE_MPIF=y export FOPTIMIZE="-O3 -axSTPOW" export COPTIMIZE="-O3 -axSTPOW" export MPI_LIB=/usr/lib64/MPICH/p4/intel export MPI_INCLUDE=/usr/include export LIBMPI="-lmpich" export BLASOPT="-L/opt/intel/Compiler/11.0/084/mkl/lib/em64t -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -liomp5 -lpthread" export FC=ifort export CC=icc export NWCHEM_MODULES=all make FC=ifort CC=icc NWCHEM_TOP=NWCHEM_TOP=/home/sli/source/nwchem-6.0 LARGE_FILES=TRUE NWCHEM_TARGET=LINUX64 USE_MPI=y USE_MPIF=y OPTIMIZE="-O3 -axSTPOW" COPTIMIZE="-O3 -axSTPOW" MPI_LIB=/usr/lib64/MPICH/p4/intel MPI_INCLUDE=/usr/include LIBMPI="-lmpich" BLASOPT="-L/opt/intel/Compiler/11.0/084/mkl/lib/em64t -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -liomp5 -lpthread" NWCHEM_MODULES=all nwchem_config make FC=ifort CC=icc NWCHEM_TOP=NWCHEM_TOP=/home/sli/source/nwchem-6.0 LARGE_FILES=TRUE NWCHEM_TARGET=LINUX64 USE_MPI=y USE_MPIF=y OPTIMIZE="-O3 -axSTPOW" COPTIMIZE="-O3 -axSTPOW" MPI_LIB=/usr/lib64/MPICH/p4/intel MPI_INCLUDE=/usr/include LIBMPI="-lmpich" BLASOPT="-L/opt/intel/Compiler/11.0/084/mkl/lib/em64t -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -liomp5 -lpthread" NWCHEM_MODULES=all

Shenggangli Member
Profile
Send PM

Clicked A Few Times

Threads 1
Posts 9

11:15:32 PM PDT - Sun, Aug 7th 2011

The following is what I did using the latest versions of the Intel compilers (version 2011 update 4 I believe). Does the use TCGMSG affect the performance significantly?

!/bin/bash

export LARGE_FILES=TRUE
export ENABLE_COMPONENT=yes
export TCGRSH=/usr/bin/ssh
export USE_MPIF=y
export FOPTIMIZE="-O3 -axSSE2,SSE3,SSSE3,SSE4.1,xSSE4.2 -no-prec-div -funroll-loops -unroll-aggressive"
export COPTIMIZE="-O3 -axSSE2,SSE3,SSSE3,SSE4.1,SSE4.2 -no-prec-div -funroll-loops"
export BLASOPT="-L/opt/intel/composerxe/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core"
export FC=ifort
export CC=icc

export USE_GPROF=yes

export USE_SUBGROUPS=yes
export USE_MPI=yes

export OLD_GA=yes

export MSG_COMMS=MPI
export USE_PYTHON64=yes
export MPI_LOC=/usr
export MPI_INCLUDE=$MPI_LOC/include
export MPI_LIB=$MPI_LOC/lib64/MPICH/p4/intel
export LIBMPI="-lmpich-intel -lmpi -lmpichfarg -lbproc -lmpe"

export LIBMPI="-lfmpich -lmpich -lpthread" # MPICH2 1.2
export LIBMPI="-lmpichf90 -lmpich -lmpl -lpthread" # MPICH2 1.3.1

export PYTHONHOME=/usr
export PYTHONVERSION=2.4
export NWCHEM_TOP=`pwd`
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES="all python"
export NWCHEM_EXECUTABLE=$NWCHEM_TOP/bin/LINUX64/nwchem
export PYTHONPATH=./:$NWCHEM_TOP/contrib/python/
cd $NWCHEM_TOP/src

make DIAG=PAR FC=gfortran CC=gcc CDEBUG="-g -ffpe-trap=invalid,zero,overflow" FDEBUG="-g -ffpe-trap=invalid,zero,overflow" FOPTIMIZE="-g -ffpe-trap=invalid,zero,overflow" COPTIMIZE="-g -ffpe-trap=invalid,zero,overflow" nwchem_config
make DIAG=PAR FC=gfortran CC=gcc CDEBUG="-g -ffpe-trap=invalid,zero,overflow" FDEBUG="-g -ffpe-trap=invalid,zero,overflow" FOPTIMIZE="-g -ffpe-trap=invalid,zero,overflow" COPTIMIZE="-g -ffpe-trap=invalid,zero,overflow" $1
make DIAG=PAR FC=gfortran CC=gcc CDEBUG="-pg -g" FDEBUG="-pg -g" FOPTIMIZE="-pg -g -O0" COPTIMIZE="-pg -g -O0" nwchem_config
make DIAG=PAR FC=gfortran CC=gcc CDEBUG="-pg -g" FDEBUG="-pg -g" FOPTIMIZE="-pg -g -O0" COPTIMIZE="-pg -g -O0" $1

make DIAG=PAR FC=ifort CC=icc LARGE_FILES=TRUE ENABLE_COMPONENT=yes TCGRSH=/usr/bin/ssh USE_MPIF=y FOPTIMIZE="-O3 -axSSE2,SSE3,SSSE3,SSE4.1,xSSE4.2 -no-prec-div -funroll-loops -unroll-aggressive" COPTIMIZE="-O3 -axSSE2,SSE3,SSSE3,SSE4.1,SSE4.2 -no-prec-div -funroll-loops" BLASOPT="-L/opt/intel/composerxe/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core" USE_SUBGROUPS=yes USE_MPI=yes MSG_COMMS=MPI USE_PYTHON64=yes MPI_LOC=/usr MPI_INCLUDE=/usr/include MPI_LIB=/usr/lib64/MPICH/p4/intel LIBMPI="-lmpich-intel -lmpi -lmpichfarg -lbproc -lmpe" PYTHONHOME=/usr PYTHONVERSION=2.4 NWCHEM_TOP=/home/sli/source/nwchem-6.0 NWCHEM_TARGET=LINUX64 NWCHEM_MODULES="all python" NWCHEM_EXECUTABLE=/home/sli/source/nwchem-6.0/bin/LINUX64/nwchem PYTHONPATH=./:/home/sli/source/nwchem-6.0/contrib/python/ nwchem_config
make DIAG=PAR FC=ifort CC=icc LARGE_FILES=TRUE ENABLE_COMPONENT=yes TCGRSH=/usr/bin/ssh USE_MPIF=y FOPTIMIZE="-O3 -axSSE2,SSE3,SSSE3,SSE4.1,xSSE4.2 -no-prec-div -funroll-loops -unroll-aggressive" COPTIMIZE="-O3 -axSSE2,SSE3,SSSE3,SSE4.1,SSE4.2 -no-prec-div -funroll-loops" BLASOPT="-L/opt/intel/composerxe/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core" USE_SUBGROUPS=yes USE_MPI=yes MSG_COMMS=MPI USE_PYTHON64=yes MPI_LOC=/usr MPI_INCLUDE=/usr/include MPI_LIB=/usr/lib64/MPICH/p4/intel LIBMPI="-lmpich-intel -lmpi -lmpichfarg -lbproc -lmpe" PYTHONHOME=/usr PYTHONVERSION=2.4 NWCHEM_TOP=/home/sli/source/nwchem-6.0 NWCHEM_TARGET=LINUX64 NWCHEM_MODULES="all python" NWCHEM_EXECUTABLE=/home/sli/source/nwchem-6.0/bin/LINUX64/nwchem PYTHONPATH=./:/home/sli/source/nwchem-6.0/contrib/python/ $1

Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
Profile
Send PM

Forum Regular

Threads 2
Posts 285

5:18:24 PM PDT - Mon, Aug 8th 2011
Do you get NWChem to run correctly with this environment? With TCGMSG the parallel performance beyond one node will not be good as the communication goes over sockets. To go beyond one node you should choose the appropriate network and set ARMCI_NETWORK and other parameters as defined in the INSTALL file. Bert

Guest -
Send PM

1:26:27 AM PDT - Thu, Aug 11th 2011
No, both builds with versions 10.1 and 2011 fail to run. To my impression, the TCGMSG build usually works, although I get poor performance on the dual quad-core processor system with a single node. How scalable is NWChem on these dual quad-core processor systems (I mean for just one node)? Quote:Bert Aug 9th 12:18 am Do you get NWChem to run correctly with this environment? With TCGMSG the parallel performance beyond one node will not be good as the communication goes over sockets. To go beyond one node you should choose the appropriate network and set ARMCI_NETWORK and other parameters as defined in the INSTALL file. Bert

Forum >> NWChem's corner >> Compiling NWChem

Who's here now Members 0 Guests 0 Bots/Crawler 1

AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC

Search

Navigation

SEARCH

TOOLBOX

LANGUAGES

Forum Menu

Compiling NWChem Advice....

From NWChem

Toolbox