| 2:05:17 PM PDT - Tue, Mar 10th 2015 |
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leps lucia" >> nwchem_config.h
echo corresponding to these libraries: >> NWCHEM_CONFIG
echo "CONFIG_LIBS = " >> nwchem_config.h
echo -lnwints -lanalyze -lguess -lbq -lcafe -lccca -lccsd -lcons -lcphf -ldangchang -lddscf -ldntmc -ldplot -ldrdy -ldriver -lesp -letrans -lpfft -lgradients -lhessian -lmcscf -lmm -lmoints -lmp2 -lnwdft -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -loptim -lperfm -lprepar -lproperty -lqhop -lqmd -lqmmm -lrimp2 -lselci -lsolvation -lspace -lstepper -lnwcutil -ltce -lvib -lvscf >> NWCHEM_CONFIG
cp census.skeleton ../stubs.F
echo >> NWCHEM_CONFIG
for routine in argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print_nwpw nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx python_input raktest rimp2g rism_input rjhtest smd_input task_fragment_energy task_nbo task_python task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand; do \
sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \
done
echo The following directories are excluded from the build: >> NWCHEM_CONFIG
echo develop nwxc scfaux rimp2_grad python argos diana uccsdt rism geninterface smd nbo leps lucia >> NWCHEM_CONFIG
echo and these routines will be replaced by stubs: >> NWCHEM_CONFIG
echo argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print_nwpw nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx python_input raktest rimp2g rism_input rjhtest smd_input task_fragment_energy task_nbo task_python task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand >> NWCHEM_CONFIG
echo "No extra configuration libraries were added " >> NWCHEM_CONFIG
cp util_module_avail_F.begin ../util/util_module_avail.F
echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F
for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dntmc dplot drdy driver esp etrans fft gradients hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \
echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \
done
cat util_module_avail_F.end >> ../util/util_module_avail.F
cat: /home/gh404/Nwchem-6.5_24thFeb/src/tools/build/config.h: No such file or directory
You did not define BLASOPT. Performance may suffer greatly.
Please consider using ATLAS, GotoBLAS2, OpenBLAS, Intel MKL,
IBM ESSL, AMD ACML, etc. to improve performance.
If you insist on not using a fast implementation of BLAS/LAPACK,
define BLASOPT="-llapack -lblas" and the internal Netlib will be used.
cat: /home/gh404/Nwchem-6.5_24thFeb/src/tools/build/config.h: No such file or directory
grep: /home/gh404/Nwchem-6.5_24thFeb/src/tools/build/Makefile: No such file or directory
grep: /home/gh404/Nwchem-6.5_24thFeb/src/tools/build/Makefile: No such file or directory
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