error related to specified geometry
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Basudha Deb
Aug 31, 2023, 12:08:30 AM8/31/23
to NWChem Forum
Respected sir ,
My input file is this:
charge 0
basis spherical
* library 6-311++G**
end
geometry units angstrom
C 2.435028 -0.243686 0.10618
C 1.347148 0.768536 -0.141410
C 0.035405 0.572354 -0.277425
H -0.586154 1.432788 -0.413740
C -0.702476 -0.666546 -0.270767
C -2.817882 0.058251 0.076032
O 1.922828 1.977577 -0.205101
F 3.235729 -0.341866 -0.984272
F 1.937943 -1.471669 0.376805
F 3.198425 0.132158 1.159359
O -0.600236 -1.815574 -0.423212
H 1.362584 2.728791 -0.377277
F -3.721334 -0.568420 -0.723502
F -2.877256 1.405776 -0.210313
F -3.233562 -0.088318 1.366574
end
geometry adjust
zcoord
bond 5 6 2.262712 cc constant
end
end
mcscf
multiplicity 3
end
scf
maxiter 500000
end
dft
xc b3lyp
end
task dft optimize
task dft freq numerical
basis spherical
* library 6-311++G**
end
geometry units angstrom
C 2.435028 -0.243686 0.10618
C 1.347148 0.768536 -0.141410
C 0.035405 0.572354 -0.277425
H -0.586154 1.432788 -0.413740
C -0.702476 -0.666546 -0.270767
C -2.817882 0.058251 0.076032
O 1.922828 1.977577 -0.205101
F 3.235729 -0.341866 -0.984272
F 1.937943 -1.471669 0.376805
F 3.198425 0.132158 1.159359
O -0.600236 -1.815574 -0.423212
H 1.362584 2.728791 -0.377277
F -3.721334 -0.568420 -0.723502
F -2.877256 1.405776 -0.210313
F -3.233562 -0.088318 1.366574
end
geometry adjust
zcoord
bond 5 6 2.262712 cc constant
end
end
mcscf
multiplicity 3
end
scf
maxiter 500000
end
dft
xc b3lyp
end
task dft optimize
task dft freq numerical
This is the error I am getting:
Variables with the same non-blank name are constrained to be equal
Number of frozen variables = 1
Frozen variables = 9
!!! You are using internal coordinates for the optimization but applying
!!! constraints on the Cartesian coordinates by only computing gradients
!!! for a subset of the atoms (via geometry:actlist). This does not
!!! currently work. Either,
!!!
!!! 1) Retain the Cartesian constraints and perform the optimization
!!! entirely in Cartesians by specifying the coordinates in
!!! cartesians and using the NOAUTOZ keyword on the GEOMETRY directive
!!!
!!! or
!!!
!!! 2) Remove the Cartesian constraints and perform the optimization
!!! in redundant internal coordinates. To remove the Cartesian
!!! constraints remove the "set geometry:actlist ..." directive from
!!! startup jobs, or use "unset geometry:actlist" in restart jobs.
------------------------------------------------------------------------
driver: cartesian constraints+internals 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
38: task dft optimize
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error related to the specified geometry
------------------------------------------------------------------------
For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation
For further details see manual section:
Number of frozen variables = 1
Frozen variables = 9
!!! You are using internal coordinates for the optimization but applying
!!! constraints on the Cartesian coordinates by only computing gradients
!!! for a subset of the atoms (via geometry:actlist). This does not
!!! currently work. Either,
!!!
!!! 1) Retain the Cartesian constraints and perform the optimization
!!! entirely in Cartesians by specifying the coordinates in
!!! cartesians and using the NOAUTOZ keyword on the GEOMETRY directive
!!!
!!! or
!!!
!!! 2) Remove the Cartesian constraints and perform the optimization
!!! in redundant internal coordinates. To remove the Cartesian
!!! constraints remove the "set geometry:actlist ..." directive from
!!! startup jobs, or use "unset geometry:actlist" in restart jobs.
------------------------------------------------------------------------
driver: cartesian constraints+internals 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
38: task dft optimize
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error related to the specified geometry
------------------------------------------------------------------------
For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation
For further details see manual section:
Edoardo Aprà
Aug 31, 2023, 12:09:46 AM8/31/23
to NWChem Forum
You seem to be using a rather old version of NWChem.
Your input file runs fine with NWChem 7.2.0.
Please install NWChem version 7.2.0.
Basudha Deb
Sep 8, 2023, 2:49:01 AM9/8/23
to NWChem Forum
Respected sir,
> As suggested by you I was trying to install nwchem 7.2.0 and I am getting this error. Could you please kindly guide me through this.
> Thanking you.
>
>
> ERROR: architecture is not defined. Accepted values: ia32, intel64
>
> Syntax:
> source mklvars.sh <arch> [MKL_interface] [mod]
>
> <arch> must be one of the following
> ia32 : Setup for IA-32 architecture
> intel64 : Setup for Intel(R) 64 architecture
>
> mod (optional) - set path to Intel(R) MKL F95 modules
>
> MKL_interface (optional) - Intel(R) MKL programming interface for intel64
> Not applicable without mod
> lp64 : 4 bytes integer (default)
> ilp64 : 8 bytes integer
>
> If the arguments to the sourced script are ignored (consult docs for
> your shell) the alternative way to specify target is environment
> variables COMPILERVARS_ARCHITECTURE or MKLVARS_ARCHITECTURE to pass
> <arch> to the script, MKLVARS_INTERFACE to pass <MKL_interface> and
> MKLVARS_MOD to pass <mod>
>
> ***warning LIBMPI ignored since FORCE_MPI_ENV not set***
> ***warning MPI_LIB ignored since FORCE_MPI_ENV not set***
> ***warning MPI_INCLUDE ignored since FORCE_MPI_ENV not set***
> make -C config -f make_nwchem_config NWCHEM_MODULES="qm geninterface venus"
> make[1]: Entering directory `/home/amitp/Basudha/iitb/nwchem/1/nwchem-7.2.0/src/config'
> echo \# This configuration generated automatically on \
> `hostname` at `date` > nwchem_config.h
> echo "# Request modules from user: qm geninterface venus" >> nwchem_config.h
> echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf esp hessian dplot mp2_grad property solvation vscf etrans tce geninterface bq cons dimqm gwmol" >> nwchem_config.h
> echo "NW_MODULE_LIBS = -lccsd -lmcscf -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -ldplot -lvscf -letrans -ltce -lgeninterface -lbq -lcons -ldimqm -lgwmol" >> nwchem_config.h
> echo "EXCLUDED_SUBDIRS = develop nwxc scfaux prepar selci qhop nwpw fft rimp2_grad python argos analyz diana nwmd cafe space drdy uccsdt qmmm rism qmd mm perfm dntmc smd nbo dangchang leps ccca lucia rdmft fcidump xtb" >> nwchem_config.h
> echo "CONFIG_LIBS = " >> nwchem_config.h
> echo \# This configuration generated automatically on \
> `hostname` at `date` > NWCHEM_CONFIG
> echo "# Request modules from user: qm geninterface venus" >> NWCHEM_CONFIG
> echo The following subdirectories are built: >> NWCHEM_CONFIG
> echo NWints atomscf bq ccsd cons cphf ddscf dimqm dplot driver esp etrans geninterface gradients gwmol hessian mcscf moints mp2_grad nwdft optim property rimp2 solvation stepper symmetry tce vib vscf >> NWCHEM_CONFIG
> echo corresponding to these libraries: >> NWCHEM_CONFIG
> echo -lnwints -lguess -lbq -lccsd -lcons -lcphf -lddscf -ldimqm -ldplot -ldriver -lesp -letrans -lgeninterface -lgradients -lgwmol -lhessian -lmcscf -lmoints -lmp2 -lnwdft -loptim -lproperty -lrimp2 -lsolvation -lstepper -lnwcutil -ltce -lvib -lvscf >> NWCHEM_CONFIG
> echo >> NWCHEM_CONFIG
> echo The following directories are excluded from the build: >> NWCHEM_CONFIG
> echo develop nwxc scfaux prepar selci qhop nwpw fft rimp2_grad python argos analyz diana nwmd cafe space drdy uccsdt qmmm rism qmd mm perfm dntmc smd nbo dangchang leps ccca lucia rdmft fcidump xtb >> NWCHEM_CONFIG
> echo and these routines will be replaced by stubs: >> NWCHEM_CONFIG
> echo ana_input analyz argos argos_input band_energy band_gradient cafe ccca_input crossing dangchang_input dc_energy debtest dia_input diana dntmc_input drdy_input fcidump_input fcidump_symm fft gasdev jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_input md_set mm_add_egrad mm_add_energy mm_input mm_task_energy mm_task_gradient mmi_end mmi_init moints_screen mymc_input mymd_input nbo_input nwmd nwpw nwpw_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c ofpw_energy paw_energy paw_gradient perfm pre_input prepar pspw_bq_gradient pspw_energy pspw_gradient pspw_input python_input qhop qmd_driver qmd_forces qmd_input qmd_main qmd_setup qmd_start qmd_wrttrj qmmm_bq_forces qmmm_end qmmm_forces qmmm_init qmmm_input qmmm_print_energy1 raktest rimp2g rism_input rjhtest selci selci_input smd_input space task_band task_ccca task_ccca_energy task_dntmc task_drdy task_fcidump task_fragment_energy task_nbo task_ofpw task_paw task_pspw task_python task_qmd task_qmmm_abc task_qmmm_dynamics task_qmmm_energy task_qmmm_esp task_qmmm_fep task_qmmm_gradient task_qmmm_optimize task_qmmm_pes task_qmmm_thermo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input >> NWCHEM_CONFIG
> echo "No extra configuration libraries were added " >> NWCHEM_CONFIG
> cp census.skeleton ../stubs.F
> for routine in ana_input analyz argos argos_input band_energy band_gradient cafe ccca_input crossing dangchang_input dc_energy debtest dia_input diana dntmc_input drdy_input fcidump_input fcidump_symm fft gasdev jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_input md_set mm_add_egrad mm_add_energy mm_input mm_task_energy mm_task_gradient mmi_end mmi_init moints_screen mymc_input mymd_input nbo_input nwmd nwpw nwpw_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c ofpw_energy paw_energy paw_gradient perfm pre_input prepar pspw_bq_gradient pspw_energy pspw_gradient pspw_input python_input qhop qmd_driver qmd_forces qmd_input qmd_main qmd_setup qmd_start qmd_wrttrj qmmm_bq_forces qmmm_end qmmm_forces qmmm_init qmmm_input qmmm_print_energy1 raktest rimp2g rism_input rjhtest selci selci_input smd_input space task_band task_ccca task_ccca_energy task_dntmc task_drdy task_fcidump task_fragment_energy task_nbo task_ofpw task_paw task_pspw task_python task_qmd task_qmmm_abc task_qmmm_dynamics task_qmmm_energy task_qmmm_esp task_qmmm_fep task_qmmm_gradient task_qmmm_optimize task_qmmm_pes task_qmmm_thermo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input; do \
> sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \
> done
> cp util_module_avail_F.begin ../util/util_module_avail.F
> echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F
> for module in NWints atomscf bq ccsd cons cphf ddscf dimqm dplot driver esp etrans geninterface gradients gwmol hessian mcscf moints mp2_grad nwdft optim property rimp2 solvation stepper symmetry tce vib vscf; do \
> echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \
> done
> cat util_module_avail_F.end >> ../util/util_module_avail.F
> make[1]: Leaving directory `/home/amitp/Basudha/iitb/nwchem/1/nwchem-7.2.0/src/config'
>
>
>
> My compiling file is
> source /apps/compiler/intel/mkl/bin/mklvars.sh
> export NWCHEM_TOP=/home/amitp/Basudha/iitb/nwchem/1/nwchem-7.2.0
> export NWCHEM_TARGET=LINUX64
> export CC=gcc
> export FC=gfortran
> #export USE_ARUR=TRUE
> export ARMCI_NETWORK=MPI-PR
> #export USE_NOFSCHECK=TRUE
> export NWCHEM_FSCHECK=N
> export LARGE_FILES=TRUE
> #export MRCC_THEORY=Y
> #export EACCSD=Y
> #export IPCCSD=Y
> #export CCSDTQ=Y
> #export CCSDTLR=Y
> export NWCHEM_MODULES="qm geninterface venus"
> #export PYTHONHOME=/usr
> #export PYTHONVERSION=2.7
> #export PYTHONLIBTYPE=so
> #export USE_PYTHON64=y
> #export HAS_BLAS=yes
> #export BLASOPT="-L/usr/lib64 -lopenblas"
> #export BLAS_SIZE=8
> #export USE_INTERNALBLA=y
> export HAS_BLAS=yes
> #export USE_64TO32=y
> export USE_SCALAPACK=y
> export SCALAPACK_SIZE=8
> export BLAS_SIZE=8
> export BLASOPT="-L/apps/compiler/intel/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_core -lmkl_sequential -lpthread -lm"
> export LAPACK_LIB=" -L/apps/compiler/intel/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_core -lmkl_sequential -lpthread -lm"
> export SCALAPACK=" -L/apps/compiler/intel/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_scalapack_ilp64 -lmkl_core -lmkl_sequential -lmkl_blacs_openmpi_ilp64 -lpthread -lm"
> export SCALAPACK_LIB="$SCALAPACK"
> export USE_64TO32=y
> export LD_LIBRARY_PATH=/apps/compiler/openmpi-3.0.4/lib
> export USE_MPI=y
> export USE_MPIF=y
> export USE_MPIF4=y
> export MPI_LIB=/apps/compiler/openmpi-3.0.4/lib
> export MPI_INCLUDE=/apps/compiler/openmpi-3.0.4/include
> export LIBMPI=" -I/apps/compiler/openmpi-3.0.4/include -pthread -I/apps/compiler/openmpi-3.0.4/lib -Wl,-rpath -Wl,/apps/compiler/openmpi-3.0.4/lib -Wl,--enable-new-dtags -L/apps/compiler/openmpi-3.0.4/lib -lmpi_usempi -lmpi_mpifh -lmpi"
> cd $NWCHEM_TOP/src
> make nwchem_config
> #make 64_to_32
> #make -j20
> #export MAKEOPTS="USE_64TO32=y"
> #$MAKE ${MAKEOPTS} 2>&1
> As suggested by you I was trying to install nwchem 7.2.0 and I am getting this error. Could you please kindly guide me through this.
> Thanking you.
>
>
> ERROR: architecture is not defined. Accepted values: ia32, intel64
>
> Syntax:
> source mklvars.sh <arch> [MKL_interface] [mod]
>
> <arch> must be one of the following
> ia32 : Setup for IA-32 architecture
> intel64 : Setup for Intel(R) 64 architecture
>
> mod (optional) - set path to Intel(R) MKL F95 modules
>
> MKL_interface (optional) - Intel(R) MKL programming interface for intel64
> Not applicable without mod
> lp64 : 4 bytes integer (default)
> ilp64 : 8 bytes integer
>
> If the arguments to the sourced script are ignored (consult docs for
> your shell) the alternative way to specify target is environment
> variables COMPILERVARS_ARCHITECTURE or MKLVARS_ARCHITECTURE to pass
> <arch> to the script, MKLVARS_INTERFACE to pass <MKL_interface> and
> MKLVARS_MOD to pass <mod>
>
> ***warning LIBMPI ignored since FORCE_MPI_ENV not set***
> ***warning MPI_LIB ignored since FORCE_MPI_ENV not set***
> ***warning MPI_INCLUDE ignored since FORCE_MPI_ENV not set***
> make -C config -f make_nwchem_config NWCHEM_MODULES="qm geninterface venus"
> make[1]: Entering directory `/home/amitp/Basudha/iitb/nwchem/1/nwchem-7.2.0/src/config'
> echo \# This configuration generated automatically on \
> `hostname` at `date` > nwchem_config.h
> echo "# Request modules from user: qm geninterface venus" >> nwchem_config.h
> echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf esp hessian dplot mp2_grad property solvation vscf etrans tce geninterface bq cons dimqm gwmol" >> nwchem_config.h
> echo "NW_MODULE_LIBS = -lccsd -lmcscf -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -ldplot -lvscf -letrans -ltce -lgeninterface -lbq -lcons -ldimqm -lgwmol" >> nwchem_config.h
> echo "EXCLUDED_SUBDIRS = develop nwxc scfaux prepar selci qhop nwpw fft rimp2_grad python argos analyz diana nwmd cafe space drdy uccsdt qmmm rism qmd mm perfm dntmc smd nbo dangchang leps ccca lucia rdmft fcidump xtb" >> nwchem_config.h
> echo "CONFIG_LIBS = " >> nwchem_config.h
> echo \# This configuration generated automatically on \
> `hostname` at `date` > NWCHEM_CONFIG
> echo "# Request modules from user: qm geninterface venus" >> NWCHEM_CONFIG
> echo The following subdirectories are built: >> NWCHEM_CONFIG
> echo NWints atomscf bq ccsd cons cphf ddscf dimqm dplot driver esp etrans geninterface gradients gwmol hessian mcscf moints mp2_grad nwdft optim property rimp2 solvation stepper symmetry tce vib vscf >> NWCHEM_CONFIG
> echo corresponding to these libraries: >> NWCHEM_CONFIG
> echo -lnwints -lguess -lbq -lccsd -lcons -lcphf -lddscf -ldimqm -ldplot -ldriver -lesp -letrans -lgeninterface -lgradients -lgwmol -lhessian -lmcscf -lmoints -lmp2 -lnwdft -loptim -lproperty -lrimp2 -lsolvation -lstepper -lnwcutil -ltce -lvib -lvscf >> NWCHEM_CONFIG
> echo >> NWCHEM_CONFIG
> echo The following directories are excluded from the build: >> NWCHEM_CONFIG
> echo develop nwxc scfaux prepar selci qhop nwpw fft rimp2_grad python argos analyz diana nwmd cafe space drdy uccsdt qmmm rism qmd mm perfm dntmc smd nbo dangchang leps ccca lucia rdmft fcidump xtb >> NWCHEM_CONFIG
> echo and these routines will be replaced by stubs: >> NWCHEM_CONFIG
> echo ana_input analyz argos argos_input band_energy band_gradient cafe ccca_input crossing dangchang_input dc_energy debtest dia_input diana dntmc_input drdy_input fcidump_input fcidump_symm fft gasdev jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_input md_set mm_add_egrad mm_add_energy mm_input mm_task_energy mm_task_gradient mmi_end mmi_init moints_screen mymc_input mymd_input nbo_input nwmd nwpw nwpw_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c ofpw_energy paw_energy paw_gradient perfm pre_input prepar pspw_bq_gradient pspw_energy pspw_gradient pspw_input python_input qhop qmd_driver qmd_forces qmd_input qmd_main qmd_setup qmd_start qmd_wrttrj qmmm_bq_forces qmmm_end qmmm_forces qmmm_init qmmm_input qmmm_print_energy1 raktest rimp2g rism_input rjhtest selci selci_input smd_input space task_band task_ccca task_ccca_energy task_dntmc task_drdy task_fcidump task_fragment_energy task_nbo task_ofpw task_paw task_pspw task_python task_qmd task_qmmm_abc task_qmmm_dynamics task_qmmm_energy task_qmmm_esp task_qmmm_fep task_qmmm_gradient task_qmmm_optimize task_qmmm_pes task_qmmm_thermo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input >> NWCHEM_CONFIG
> echo "No extra configuration libraries were added " >> NWCHEM_CONFIG
> cp census.skeleton ../stubs.F
> for routine in ana_input analyz argos argos_input band_energy band_gradient cafe ccca_input crossing dangchang_input dc_energy debtest dia_input diana dntmc_input drdy_input fcidump_input fcidump_symm fft gasdev jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_input md_set mm_add_egrad mm_add_energy mm_input mm_task_energy mm_task_gradient mmi_end mmi_init moints_screen mymc_input mymd_input nbo_input nwmd nwpw nwpw_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c ofpw_energy paw_energy paw_gradient perfm pre_input prepar pspw_bq_gradient pspw_energy pspw_gradient pspw_input python_input qhop qmd_driver qmd_forces qmd_input qmd_main qmd_setup qmd_start qmd_wrttrj qmmm_bq_forces qmmm_end qmmm_forces qmmm_init qmmm_input qmmm_print_energy1 raktest rimp2g rism_input rjhtest selci selci_input smd_input space task_band task_ccca task_ccca_energy task_dntmc task_drdy task_fcidump task_fragment_energy task_nbo task_ofpw task_paw task_pspw task_python task_qmd task_qmmm_abc task_qmmm_dynamics task_qmmm_energy task_qmmm_esp task_qmmm_fep task_qmmm_gradient task_qmmm_optimize task_qmmm_pes task_qmmm_thermo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input; do \
> sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \
> done
> 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 atomscf bq ccsd cons cphf ddscf dimqm dplot driver esp etrans geninterface gradients gwmol hessian mcscf moints mp2_grad nwdft optim property rimp2 solvation stepper symmetry tce vib vscf; do \
> echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \
> done
> cat util_module_avail_F.end >> ../util/util_module_avail.F
> make[1]: Leaving directory `/home/amitp/Basudha/iitb/nwchem/1/nwchem-7.2.0/src/config'
>
>
>
> My compiling file is
> source /apps/compiler/intel/mkl/bin/mklvars.sh
> export NWCHEM_TOP=/home/amitp/Basudha/iitb/nwchem/1/nwchem-7.2.0
> export NWCHEM_TARGET=LINUX64
> export CC=gcc
> export FC=gfortran
> #export USE_ARUR=TRUE
> export ARMCI_NETWORK=MPI-PR
> #export USE_NOFSCHECK=TRUE
> export NWCHEM_FSCHECK=N
> export LARGE_FILES=TRUE
> #export MRCC_THEORY=Y
> #export EACCSD=Y
> #export IPCCSD=Y
> #export CCSDTQ=Y
> #export CCSDTLR=Y
> export NWCHEM_MODULES="qm geninterface venus"
> #export PYTHONHOME=/usr
> #export PYTHONVERSION=2.7
> #export PYTHONLIBTYPE=so
> #export USE_PYTHON64=y
> #export HAS_BLAS=yes
> #export BLASOPT="-L/usr/lib64 -lopenblas"
> #export BLAS_SIZE=8
> #export USE_INTERNALBLA=y
> export HAS_BLAS=yes
> #export USE_64TO32=y
> export USE_SCALAPACK=y
> export SCALAPACK_SIZE=8
> export BLAS_SIZE=8
> export BLASOPT="-L/apps/compiler/intel/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_core -lmkl_sequential -lpthread -lm"
> export LAPACK_LIB=" -L/apps/compiler/intel/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_core -lmkl_sequential -lpthread -lm"
> export SCALAPACK=" -L/apps/compiler/intel/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_scalapack_ilp64 -lmkl_core -lmkl_sequential -lmkl_blacs_openmpi_ilp64 -lpthread -lm"
> export SCALAPACK_LIB="$SCALAPACK"
> export USE_64TO32=y
> export LD_LIBRARY_PATH=/apps/compiler/openmpi-3.0.4/lib
> export USE_MPI=y
> export USE_MPIF=y
> export USE_MPIF4=y
> export MPI_LIB=/apps/compiler/openmpi-3.0.4/lib
> export MPI_INCLUDE=/apps/compiler/openmpi-3.0.4/include
> export LIBMPI=" -I/apps/compiler/openmpi-3.0.4/include -pthread -I/apps/compiler/openmpi-3.0.4/lib -Wl,-rpath -Wl,/apps/compiler/openmpi-3.0.4/lib -Wl,--enable-new-dtags -L/apps/compiler/openmpi-3.0.4/lib -lmpi_usempi -lmpi_mpifh -lmpi"
> cd $NWCHEM_TOP/src
> make nwchem_config
> #make 64_to_32
> #make -j20
> #export MAKEOPTS="USE_64TO32=y"
> #$MAKE ${MAKEOPTS} 2>&1
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