NWChem 6.3 with OpenMPI: configure error: f2c string convention

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2:47:56 PM PDT - Fri, Jul 12th 2013
All, I am trying to compile NWChem 6.3 with OpenMPI. However, I get the following error during configuration: ... checking for desired Fortran INTEGER size... 8 checking for INTEGER size compile flag... configure: WARNING: !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! configure: WARNING: Unable to find a flag to promote Fortran integers configure: WARNING: INTEGER8 promotion is not supported configure: WARNING: !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! checking size of Fortran INTEGER... no checking size of Fortran REAL... no checking size of Fortran DOUBLE PRECISION... no checking for dtime... no checking for etime... no checking for mpif90 flush routine... flush checking for flag to disable mpif90 main when linking with C main... none checking for routines to access the command line from Fortran... yes checking whether Fortran hidden string length convention is after args... configure: error: f2c string convention is neither after args nor after string make[1]: [build/config.status] Error 1 make: * [libraries] Error 1 I've seen posts from last year where people try to compile NWChem 6.1.1 and run into the same problem. In fact, I also get the same problem when trying to compile NWChem 6.1.1 but I was hoping that the configure script tests have been made more robust in order to make it work. Any help on how to get this resolved is appreciated! Thanks much, heike.

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10:37:57 AM PDT - Mon, Jul 15th 2013
Heike Could you please post more details about your compilation environment so that we can try to reproduce your failure? For example, please post the env. variables you have set for the NWChem compilation, compilers you are using, operating system, etc ... If you can post (or upload to an accessible website) the content of the file $NWCHEM_TOP/src/tools/.build/config.log, that might be helpful, too. PS By the way, NWChem 6.3 has been released. We can better help you if you switch to 6.3

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3:22:05 PM PDT - Mon, Jul 15th 2013
The machine I am running on is an Intel Nehalem (Intel Xeon Family: 6 Model: 26 Stepping: 5) with 2 HW threads per core, 4 cores per socket, 2 sockets .. resulting in a total of 16 processing units. OS: Scientific Linux release 6.3 (Carbon) (linux kernel 2.6.32) I am using the following compiler version: $ ifort --version ifort (IFORT) 13.1.1 20130313 And OpenMPI version 1.6.3 My env variables: export NWCHEM_TOP=/home/mccraw/01_work/NWChem_ISCD/nwchem-6.3-src.2013-05-28 export NWCHEM_TARGET=LINUX64 export NWCHEM_MODULES=all $ make nwchem_config $ make FC="ifort -I/opt/ompi-1.6.3/include -pthread -L/opt/hwloc/lib -L/opt/ompi-1.6.3/lib -lmpi_f90 -lmpi_f77 -lmpi -ldl -lhwloc -Wl,--export-dynamic -lrt -lnsl -lutil -lm -ldl -Wl,-rpath -Wl,/opt/hwloc/lib -Wl,-rpath -Wl,/opt/hwloc/lib" >& make.log Yes, I am using NWChem 6.3. The content of the file $NWCHEM_TOP/src/tools/.build/config.log is uploaded at: http://web.eecs.utk.edu/~mccraw/config.log Thanks again for any help, heike.

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9:21:52 AM PDT - Tue, Jul 16th 2013
Please change settings
Heike, Could you please try with the following settings export MPI_LIB=/opt/ompi-1.6.3/lib export MPI_INCLUDE=/opt/ompi-1.6.3/include export LIBMPI="-pthread -L/opt/hwloc/lib -L/opt/ompi-1.6.3/lib -lmpi_f90 -lmpi_f77 -lmpi -ldl -lhwloc -Wl,--export-dynamic -lrt -lnsl -lutil -lm -ldl -Wl,-rpath -Wl,/opt/hwloc/lib -Wl,-rpath -Wl,/opt/hwloc/lib" export LD_LIBRARY_PATH=/opt/ompi-1.6.3/lib:/opt/hwloc/lib:$LD_LIBRARY_PATH Please check that libmpi_f90.so.3 can be found either in /opt/ompi-1.6.3/lib or /opt/hwloc/lib . As far as the compilation command, please just type make FC=ifort Please let me know if this allows you to pass the previous roadblock. Cheers, Edo

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8:57:39 AM PDT - Mon, Jul 22nd 2013
Edo, it compiles beautifully now with your suggested changes! Thanks much for your help! heike.

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