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
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