Error compiling NWChem 6.8 on Titan
Just Got Here
7:53:42 AM PDT - Tue, Sep 18th 2018
I have been trying to build NWChem 6.8 on OLCF Titan at ORNL following the instructions at

http://nwchemgit.github.io/index.php/Compiling_NWChem#Gemini.2C_e.g._XE6.2C_XK7?


but I keep getting the error below:


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[1]: Leaving directory `/autofs/nccs-svm1_home1/shirley/nwchem/src/tools'

make: *** [libraries] Error 1

I asked for help from OLCF support and got a reply that they are also unable to do the compile and the recipe they used previously to compile NWChem 6.6, which they have installed as a module, no longer works.

Please let us know what modules we should use and what environment variables we should set to compile NWChem 6.8 successfully on Titan. Please let me know if you need more information about my environment, compilers used, modules loaded, etc. We do want to use the GPUs.

Thanks,
Shirley Moore

Forum Vet
11:18:16 AM PDT - Tue, Sep 18th 2018
Shirley
I have noticed that your NWCHEM_TOP might be incorrectly set, since it ends with nwchem, instead of nwchem-6.8
Therefore you should probably change it to /autofs/nccs-svm1_home1/shirley/nwchem-6.8
If your compilation still fails, please upload the following file to a public website
$NWCHEM_TOP/src/tools/build/config.log

These are the settings I am currently use to compile NWChem 6.8.1 on Titan
export NWCHEM_TARGET=LINUX64
export ARMCI_NETWORK=MPI-PR
export USE_64TO32=y
export USE_MPI=y
export NWCHEM_TOP=/ccs/proj/csc190/nwchem/titan/nwchem-6.8.1
export BLAS_SIZE=4
export LAPACK_SIZE=4
export SCALAPACK_SIZE=4
export SCALAPACK=-lsci_pgi_mp
export BLASOPT=-lsci_pgi_mp
export TCE_CUDA=y
module load cudatoolkit
export ALTD_SELECT_ON=1
export ALTD_VERBOSE=1
unset ALTD_ON
export MRCC_METHODS=1
export CUDA_LIBS=-lstdc++


This is the output of module list
Currently Loaded Modulefiles:
  1) eswrap/1.3.3-1.020200.1280.0
  2) craype-network-gemini
  3) pgi/18.4.0
  4) craype/2.5.13
  5) cray-libsci/16.11.1
  6) udreg/2.3.2-1.0502.10518.2.17.gem
  7) ugni/6.0-1.0502.10863.8.28.gem
  8) pmi/5.0.12
  9) dmapp/7.0.1-1.0502.11080.8.74.gem
 10) gni-headers/4.0-1.0502.10859.7.8.gem
 11) xpmem/0.1-2.0502.64982.5.3.gem
 12) dvs/2.5_0.9.0-1.0502.2188.1.113.gem
 13) alps/5.2.4-2.0502.9774.31.12.gem
 14) rca/1.0.0-2.0502.60530.1.63.gem
 15) atp/2.1.1
 16) PrgEnv-pgi/5.2.82
 17) cray-mpich/7.6.3
 18) craype-interlagos
 19) lustredu/1.4
 20) xalt/0.7.5
 21) git/2.13.0
 22) module_msg/0.1
 23) modulator/1.2.0
 24) hsi/5.0.2.p1
 25) DefApps
 26) cudatoolkit/9.1.85_3.10-1.0502.df1cc54.3.1

Forum Vet
3:31:15 PM PDT - Tue, Sep 18th 2018
Shirley
Your failure were likely due to some bug fixes needed to compiler GA with PGI compilers.

Please switch to the hotfix/release-6-8 branch.

Here are the instructions for checking out the hotfix/release-6-8 branch

git clone -b hotfix/release-6-8 https://github.com/nwchemgit/nwchem.git nwchem-6.8.1

Please remember to put set the NWCHEM_TOP env. variable, with the directory name ending in nwchem-6.8.1


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