From NWChem
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| 6:47:23 AM PDT - Thu, Jul 10th 2014 |
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Hi everyone....I am installing nwchem version 6.1.1 on my linux 32-bit ..I am giving all the required enviorment ..but still getting error ...please guide me ...enviorment settings are below....
Please guide me where I am wrong...
export NWCHEM_TOP=/home/itlab/nwchem/nwchem-src
export NWCHEM_TARGET=LINUX
export ARMCI_NETWORK=MPI_TS
export NWCHEM_MODULES=all python
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MPI_LOC=/usr/lib/mpich2/
export MPI_INCLUDE=/usr/lib/mpich2/include/
export MPI_LIB=/usr/lin/mpich2/lib/
export LIBMPI="-lmpichf90 -lmpichf90 -lmpich -lopa -lmpl -lrt -lcr -lpthread "
export LARG_FILES=TRUE
export USE_NOFSCHECK=TRUE
export MRCC_THEORY=TRUE
export PYTHONHOME=/usr/local/lib/python2.7/
export USE_PYTHON=y
export PYTHONVERSION=2.7
export BLASOPT=“-L/home/itlab/Documents/scalapack/scalapack-2.0.2/-libscalapack.a”
error is...
gfortran -Wextra -ffast-math -march=pentium4 -mtune=pentium4 -Xlinker --export-dynamic -L/home/itlab/Documents/nwchem/nwchem-6.1.1-src//lib/LINUX -L/home/itlab/Documents/nwchem/nwchem-6.1.1-src//src/tools/install/lib -o /home/itlab/Documents/nwchem/nwchem-6.1.1-src//bin/LINUX/nwchem nwchem.o stubs.o -lnwctask -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lcons -lperfm -ldntmc -lccca -lnwcutil -lga -lpeigs -lperfm -lcons -lbq -lnwcutil -llapack “-L/home/itlab/Documents/scalapack/scalapack-2.0.2/-libscalapack.a” -lblas “-L/home/itlab/Documents/scalapack/scalapack-2.0.2/-libscalapack.a” -llapack -lblas -L/usr/lin/mpich2/lib/ -lmpichf90 -lmpichf90 -lmpich -lopa -lmpl -lrt -lcr -lpthread -lm
gfortran: error: “-L/home/itlab/Documents/scalapack/scalapack-2.0.2/-libscalapack.a”: No such file or directory
gfortran: error: “-L/home/itlab/Documents/scalapack/scalapack-2.0.2/-libscalapack.a”: No such file or directory
make: *** [all] Error 1
Thanks and Regards
Lovika
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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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Forum Vet
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Posts 855
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| 9:16:58 AM PDT - Thu, Jul 10th 2014 |
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Lovika
What kind of output you get for the following command
ls -l /home/itlab/Documents/scalapack/scalapack-2.0.2/
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Edited On 9:17:25 AM PDT - Thu, Jul 10th 2014 by Edoapra
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| 9:24:01 PM PDT - Thu, Jul 10th 2014 |
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Hiii..the output is this......
tlab@itlab-HP-Compaq-Elite-8300-SFF:~$ ls -l /home/itlab/Documents/scalapack/scalapack-2.0.2/
total 624
drwxr-xr-x 5 itlab itlab 4096 Jul 10 13:31 BLACS
drwxr-xr-x 2 itlab itlab 4096 Jul 10 13:31 CMAKE
-rw-r--r-- 1 itlab itlab 10766 May 2 2012 CMakeLists.txt
-rw-r--r-- 1 itlab itlab 543 Dec 17 2011 CTestConfig.cmake
drwxr-xr-x 2 itlab itlab 4096 Jul 10 13:31 EXAMPLE
-rw-rw-r-- 1 itlab itlab 534054 Jul 10 13:37 libscalapack.a
-rw-r--r-- 1 itlab itlab 2266 Nov 10 2011 LICENSE
-rw-r--r-- 1 itlab itlab 2798 Oct 19 2011 Makefile
drwxr-xr-x 5 itlab itlab 4096 Jul 10 13:31 PBLAS
-rw-r--r-- 1 itlab itlab 4862 May 2 2012 README
drwxr-xr-x 4 itlab itlab 4096 Jul 10 13:31 REDIST
-rw-r--r-- 1 itlab itlab 7734 Apr 25 2012 scalapack_build.cmake
-rw-r--r-- 1 itlab itlab 220 Nov 9 2011 scalapack.pc.in
-rw-r--r-- 1 itlab itlab 1536 Jul 10 13:37 SLmake.inc
-rw-r--r-- 1 itlab itlab 1536 Jul 10 13:37 SLmake.inc~
drwxr-xr-x 2 itlab itlab 20480 Jul 10 13:31 SRC
drwxr-xr-x 4 itlab itlab 4096 Jul 10 13:31 TESTING
drwxr-xr-x 3 itlab itlab 4096 May 3 2012 TOOLS
Regards
Lovika
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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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Forum Vet
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| 9:18:01 AM PDT - Fri, Jul 11th 2014 |
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BLASOPT definition
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Please modify the BLASOPT definition
export BLASOPT=/home/itlab/Documents/scalapack/scalapack-2.0.2/libscalapack.a
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| 9:36:40 PM PDT - Sun, Jul 13th 2014 |
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Thanks for help Edoapra... it worked...but I have a question...earlier I was installing nwchem with same export BLASOPT...and it was getting install...but this time it didn't worked ..why so ???
Thanks and Regards
Lovika
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| 9:40:11 PM PDT - Fri, Jul 25th 2014 |
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driver energy step error
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Hi everyone .... I have got an error in my output file error is .
driver_energy_step: energy failed 0
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error related to the specified geometry
------------------------------------------------------------------------
For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation
Please guide me what this error is all about ...and how can I remove this .
Thanks and Regards
Lovika
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Gets Around
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| 2:25:16 PM PDT - Sun, Jul 27th 2014 |
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| It is not possible to diagnose your problem without the input file. Please provide it.
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