| 3:32:24 PM PST - Tue, Jan 17th 2017 |
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Hi,
I made the changes you suggested, including manually deleting the libtce.a file. My setup bash script now reads:
!#/bin/bash
export NWCHEM_TARGET=LINUX64
export NWCHEM_TOP=/work/zacharyw/recompile_nwchem6_6/nwchem-6.6
export ARMCI_NETWORK=OPENIB
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export PATH=/usr/local/intel-2015.2/impi/5.0.3.048/bin64/mpif90:$PATH #location of 'which mpif90'
export PYTHONHOME=/usr/local/python #defined in manual online
export PYTHONVERSION=2.7
export USE_PYTHONCONFIG=y
export USE_64TO32=y
export ARMCI_OPENIB_DEVICE=mlx4_0
export IB_HOME="/usr"
export IB_INCLUDE="$IB_HOME/include/infiniband"
export IB_LIB="$IB_HOME/lib64"
export IB_LIB_NAME="-libverbs -libumad -lpthread -lrt"
export MIC_LIBRARY_PATH=/usr/linux-k1om-4.7/linux-k1om/lib64:$MIC_LIBRARY_PATH
export MIC_LD_LIBRARY_PATH=/usr/linux-k1om-4.7/linux-k1om/lib64:$MIC_LD_LIBRARY_PATH
export ARMCI_OPENIB_DEVICE=mlx4_0
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
- changed **
- !!!!!!
export MKLROOT=/usr/local/intel-2017/compilers_and_libraries_2017.0.098/linux/mkl
export USE_OPENMP=1
- export USE_F90_ALLOCATABLE=T
- export USE_FASTMEM=T
export SCALAPACK="-mkl -qopenmp -lmkl_scalapack_ilp64 -lmkl_blacs_intelmpi_ilp64"
export ELPA="-I/usr/lib64/gfortran/modules/openmpi -L/usr/lib64/openmpi/lib -lelpa"
export LD_LIBRARY_PATH=/usr/lib64/openmpi/lib/:$LD_LIBRARY_PATH
export PATH=/usr/lib64/openmpi/bin/:$PATH
export BLASOPT="-mkl -qopenmp"
export SCALAPACK_SIZE=4
export BLAS_SIZE=4
export OMP_NUM_THREADS=4
export MIC_USE_2MB_BUFFER=16k
export USE_INTERNALBLAS=y
unset USE_F90_ALLOCATABLE
unset USE_FASTMEM
cd $NWCHEM_TOP/src/tce
make FC=ifort
cd ..
make FC=ifort link
However, this time I am getting an error that reads:
===============================================================
ifort -c -i8 -align -fpp -qopt-report-file=stderr -qopenmp -qopt-report-phase=openmp -qno-openmp-offload -fimf-arch-consistency=true -finline-limit=250 -O3 -unroll -ip -xHost -I. -I../include -I/work/zacharyw/recompile_nwchem6_6/nwchem-6.6/src/include -I/work/zacharyw/recompile_nwchem6_6/nwchem-6.6/src/tools/install/include -DEXT_INT -DLINUX -DLINUX64 -DUSE_OPENMP -DIFCV8 -DIFCLINUX -DSCALAPACK -DPARALLEL_DIAG new_sort6.F
ifort -c -i8 -align -fpp -qopt-report-file=stderr -qopenmp -qopt-report-phase=openmp -qno-openmp-offload -fimf-arch-consistency=true -finline-limit=250 -O3 -unroll -ip -xHost -I. -I../include -I/work/zacharyw/recompile_nwchem6_6/nwchem-6.6/src/include -I/work/zacharyw/recompile_nwchem6_6/nwchem-6.6/src/tools/install/include -DEXT_INT -DLINUX -DLINUX64 -DUSE_OPENMP -DIFCV8 -DIFCLINUX -DSCALAPACK -DPARALLEL_DIAG tce_sort8.F
ifort -c -i8 -align -fpp -qopt-report-file=stderr -qopenmp -qopt-report-phase=openmp -qno-openmp-offload -fimf-arch-consistency=true -finline-limit=250 -O3 -unroll -ip -xHost -I. -I../include -I/work/zacharyw/recompile_nwchem6_6/nwchem-6.6/src/include -I/work/zacharyw/recompile_nwchem6_6/nwchem-6.6/src/tools/install/include -DEXT_INT -DLINUX -DLINUX64 -DUSE_OPENMP -DIFCV8 -DIFCLINUX -DSCALAPACK -DPARALLEL_DIAG tce_sortacc8.F
ifort -c -i8 -align -fpp -qopt-report-file=stderr -qopenmp -qopt-report-phase=openmp -qno-openmp-offload -fimf-arch-consistency=true -finline-limit=250 -O3 -unroll -ip -xHost tce_sort1.f
make[2]: Leaving directory `/work/zacharyw/recompile_nwchem6_6/nwchem-6.6/src/tce/sort'
make[2]: Entering directory `/work/zacharyw/recompile_nwchem6_6/nwchem-6.6/src/tce/sort'
Got lock on /work/zacharyw/recompile_nwchem6_6/nwchem-6.6/lib/LINUX64/libtce.lock
ar r /work/zacharyw/recompile_nwchem6_6/nwchem-6.6/lib/LINUX64/libtce.a tce_sort_4kg.o tce_sort0.o tce_sortacc0.o new_sort2.o new_sort4.o new_sort6.o tce_sort8.o tce_sortacc8.o tce_sort1.o
echo /work/zacharyw/recompile_nwchem6_6/nwchem-6.6/lib/LINUX64/libtce.a
/work/zacharyw/recompile_nwchem6_6/nwchem-6.6/lib/LINUX64/libtce.a
make[2]: Leaving directory `/work/zacharyw/recompile_nwchem6_6/nwchem-6.6/src/tce/sort'
make[1]: Leaving directory `/work/zacharyw/recompile_nwchem6_6/nwchem-6.6/src/tce/sort'
make[1]: Entering directory `/work/zacharyw/recompile_nwchem6_6/nwchem-6.6/src/tce'
Got lock on /work/zacharyw/recompile_nwchem6_6/nwchem-6.6/lib/LINUX64/libtce.lock
ar r /work/zacharyw/recompile_nwchem6_6/nwchem-6.6/lib/LINUX64/libtce.a tce_input.o tce_init.o tce_energy.o tce_energy_fragment.o tce_tile.o tce_ao1e.o tce_mo1e.o tce_ao2e.o tce_filename.o createfile.o deletefile.o reconcilefile.o dratoga.o gatodra.o gatoeaf.o get_block.o put_block.o add_block.o tce_tidy.o sf_test.o hbar.o tce_mo2e.o tce_mo1e_offset.o tce_mo2e_offset.o tce_e_offset.o tce_guess_t1.o tce_guess_t2.o tce_zero.o tce_print_x1.o tce_print_x2.o tce_residual_t1.o tce_residual_t2.o tce_residual_t3.o tce_residual_t4.o ma_pack.o sf_print.o ma_print_compact.o ma_scale.o copyfile.o ddotfile.o daxfile.o daxpyfile.o dscalfile.o tce_aod1.o tce_nud1.o tce_mod1.o tce_mod1_offset.o sym_abelian_axis.o tce_mod1_new.o tce_mod1_offset_new.o tce_eom_init.o tce_eom_tidy.o tce_eom_xdiagon.o tce_eom_ydiagon.o tce_t1_offset.o tce_t2_offset.o tce_t3_offset.o tce_t4_offset.o tce_x1_offset.o tce_x2_offset.o tce_x3_offset.o tce_x4_offset.o tce_y1_offset.o tce_y2_offset.o tce_y3_offset.o tce_y4_offset.o tce_mbpt2.o tce_restricted.o tce_hash.o get_hash_block.o put_hash_block.o add_hash_block.o tce_residual_t3a.o tce_t3a_offset.o tce_x3a_offset.o tce_cholesky.o tce_ao2e_cholesky.o tce_ao2e_cholesky_2d.o tce_ao2e_cholesky_4d.o e2_offset_2_offset.o get_block_ind.o get_block_ind_sf.o tce_hash_ind.o tce_mo2e_offset_intorb.o tce_mo2e_offset_size.o tce_mo2e_trans.o atpart_nalength.o tce_mo2e_zones_4a_disk_ga.o tce_mo2e_zones_4a_disk_ga_chop.o tce_mo2e_zones_4a_disk_2s_new.o tce_restart.o tce_restart_triples.o tce_restart_quadruples.o tce_dens_hh_offset.o tce_dens_hp_offset.o tce_dens_pp_offset.o tce_dens_ph_offset.o get_mo_rdm_hh.o get_mo_rdm_hp.o get_mo_rdm_ph.o get_mo_rdm_pp.o ao_rdm_write.o tce_prop_start.o tce_property.o tce_diagnose_t1.o tce_fourindex_driver.o tce_fock_create.o tce_multipole_create.o tce_reference_check.o tce_fourindex_cleanup.o tce_fock_destroy.o tce_multipole_destroy.o tce_create_t1.o tce_create_t2.o tce_create_t3.o tce_create_t4.o tce_create_x1.o tce_create_x2.o tce_create_x3.o tce_create_x4.o tce_create_y1.o tce_create_y2.o tce_create_y3.o tce_create_y4.o tce_clone_x1.o tce_clone_x2.o tce_clone_x3.o tce_clone_x4.o tce_clone_y1.o tce_clone_y2.o tce_clone_y3.o tce_clone_y4.o tce_t1_offset_new.o tce_t2_offset_new.o tce_t3_offset_new.o tce_t4_offset_new.o tce_x1_offset_new.o tce_x2_offset_new.o tce_x3_offset_new.o tce_x4_offset_new.o tce_y1_offset_new.o tce_y2_offset_new.o tce_y3_offset_new.o tce_y4_offset_new.o tce_ccsd_driver.o tce_ccsdt_driver.o tce_ccsdtq_driver.o tce_ccsd_perturbative.o tce_ccsd_lambda_perturbative.o tce_ccsd_lambda_driver.o tce_ccsdt_lambda_driver.o tce_ccsdtq_lambda_driver.o tce_ccsd_response_driver.o tce_ccsdt_response_driver.o tce_ccsdtq_response_driver.o tce_ccsd_symm_polar.o tce_ccsdt_symm_polar.o tce_ccsdtq_symm_polar.o tce_ccsd_lambda_response_driver.o tce_ccsd_asym_polar.o tce_ccsd_hyperpolar.o tce_ao2e_new.o tce_mo2e_new.o tce_tile_new.o tce_init_new.o tce_mo2e_zones_4a_disk_4s_new_patch.o tce_mo2e_zones_4a_disk_4s_new_patch_m2.o tce_mo2e_zones_4a_disk_4s_new_patch_m3.o tce_ao2e_disk.o tce_mo2e_disk.o tce_mo2e_disk_2eorb.o tce_mo2e_incore_2eorb.o tce_mo2e_incore_2eorb_split.o tce_mo2e_hybrid_2eorb_split.o tce_mo2e_offset_intorb_hybrid.o tce_mo2e_2emet3.o tce_mo2e_2emet3_n5.o tce_mo2e_2emet4.o tce_mo2e_2emet4_n5.o get_hash_block_ma.o ccsd_energy_loc.o cc2_energy.o ccsd_lambda.o ccsd_imaginary.o ccsd_lr_alpha.o ccsd_qr_beta.o tce_dgeev.o tce_schmidt.o tensor_read_write.o tce_diis_act.o tce_mo2e_zones_4a_disk_ga_act.o tce_mo2e_zones_4a_disk_ga_chop_act.o tce_t2a_offset.o tce_x2a_offset.o new_ga4ind_N5.o tce_mo2e_zones_4a_disk_ga_N5.o tce_mo2e_zones_4a_disk_ga_chop_N5.o tce_eom_xguess.o tce_eom_yguess.o ma_transpose.o
echo /work/zacharyw/recompile_nwchem6_6/nwchem-6.6/lib/LINUX64/libtce.a
/work/zacharyw/recompile_nwchem6_6/nwchem-6.6/lib/LINUX64/libtce.a
make[1]: Leaving directory `/work/zacharyw/recompile_nwchem6_6/nwchem-6.6/src/tce'
+ cd ..
+ make FC=ifort link
make nwchem.o stubs.o
make[1]: Entering directory `/work/zacharyw/recompile_nwchem6_6/nwchem-6.6/src'
ifort -i8 -align -fpp -qopt-report-file=stderr -qopenmp -qopt-report-phase=openmp -qno-openmp-offload -fimf-arch-consistency=true -finline-limit=250 -O2 -g -fp-model source -I. -I/work/zacharyw/recompile_nwchem6_6/nwchem-6.6/src/include -I/work/zacharyw/recompile_nwchem6_6/nwchem-6.6/src/tools/install/include -DEXT_INT -DLINUX -DLINUX64 -DUSE_OPENMP -DIFCV8 -DIFCLINUX -DSCALAPACK -DPARALLEL_DIAG -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOMPILATION_DIR="'/work/zacharyw/recompile_nwchem6_6/nwchem-6.6'" -DNWCHEM_BRANCH="'6.6'" -c -o nwchem.o nwchem.F
ifort -i8 -align -fpp -qopt-report-file=stderr -qopenmp -qopt-report-phase=openmp -qno-openmp-offload -fimf-arch-consistency=true -finline-limit=250 -O2 -g -fp-model source -I. -I/work/zacharyw/recompile_nwchem6_6/nwchem-6.6/src/include -I/work/zacharyw/recompile_nwchem6_6/nwchem-6.6/src/tools/install/include -DEXT_INT -DLINUX -DLINUX64 -DUSE_OPENMP -DIFCV8 -DIFCLINUX -DSCALAPACK -DPARALLEL_DIAG -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOMPILATION_DIR="'/work/zacharyw/recompile_nwchem6_6/nwchem-6.6'" -DNWCHEM_BRANCH="'6.6'" -c -o stubs.o stubs.F
make[1]: Leaving directory `/work/zacharyw/recompile_nwchem6_6/nwchem-6.6/src'
ifort -i8 -align -fpp -qopt-report-file=stderr -qopenmp -qopt-report-phase=openmp -qno-openmp-offload -fimf-arch-consistency=true -finline-limit=250 -O2 -g -fp-model source -Wl,--export-dynamic -L/work/zacharyw/recompile_nwchem6_6/nwchem-6.6/lib/LINUX64 -L/work/zacharyw/recompile_nwchem6_6/nwchem-6.6/src/tools/install/lib -o /work/zacharyw/recompile_nwchem6_6/nwchem-6.6/bin/LINUX64/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 -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -lnwcutil -lga -larmci -lpeigs -lperfm -lcons -lbq -lnwcutil -I/usr/lib64/gfortran/modules/openmpi -L/usr/lib64/openmpi/lib -lelpa -mkl -qopenmp -lmkl_scalapack_ilp64 -lmkl_blacs_intelmpi_ilp64 -l64to32 -mkl -qopenmp -lnwclapack -lnwcblas -L/usr/local/intel-2015.2//impi/5.0.3.048/intel64/lib/release_mt -L/usr/local/intel-2015.2//impi/5.0.3.048/intel64/lib -lmpifort -lmpi -lmpigi -ldl -lrt -lpthread -libverbs -libumad -lpthread -lrt -L/usr/lib64 -lrt -lpthread -lnwcutil -lpthread -ldl -lutil -lm -lpython2.7 -lpthread -ldl -lutil -lm -lpython2.7 -Xlinker -export-dynamic
ld: cannot find -ldangchang
make: *** [link] Error 1
Any ideas, I am again at a loss? Thanks for your understanding and patience of these seemingly trivial questions!
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