From NWChem
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| 5:15:38 PM PDT - Sat, Sep 14th 2013 |
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Dear all,
As mentioned by manual, neither CCSDT-LR nor CCSDTQ-LR are compiled by default.
I set "CCSDTLR y" and got the nwchem.
However, when running nwchem, I still got the error of "CCSDTLR not compiled (tce_init.F)"
My compiling script is:
setenv LARGE_FILES TRUE
setenv LIB_DEFINES -DDFLT_TOT_MEM=16777216
setenv NWCHEM_TOP /home/lyzhao/calcsoft/nwchem-6.3-src.2013-05-28
setenv NWCHEM_TARGET LINUX64
setenv FC ifort
setenv CCSDTLR y
setenv CCSDTQ y
setenv USE_MPI y
setenv USE_MPIF y
setenv USE_MPIF4 y
setenv MPI_LOC /home/lyzhao/calcsoft/openmpi-1.4.3-install
setenv MPI_LIB $MPI_LOC/lib
setenv MPI_INCLUDE $MPI_LOC/include
setenv LIBMPI "-lmpi_f90 -lmpi_f77 -lmpi -lpthread"
cd $NWCHEM_TOP/src
setenv NWCHEM_MODULES all
make nwchem_config
make
Best regards.
Youzhao Lan
You might need to do the following to force rebuilding of the pertinent objects:
> ar -d $NWCHEM_TOP/lib/$NWCHEM_TARGET/libtce.a tce_energy.o tce_init.o tce_ccsdt_symm_polar.o
If all else fails, just replace all instances of "!defined(CCSDTLR)" with "0".
> grep CCSDTLR *
GNUmakefile:ifdef CCSDTLR
GNUmakefile: LIB_DEFINES += -DCCSDTLR
tce_ccsdt_symm_polar.F:#if defined(CCSDTLR)
tce_energy.F:#if !defined(CCSDTLR)
tce_energy.F: CALL ERRQUIT('CCSDTLR not compiled (tce_energy.F)',0,CAPMIS_ERR)
tce_energy.F:#if !defined(CCSDTLR)
tce_energy.F: CALL ERRQUIT('CCSDTLR not compiled (tce_energy.F)',0,CAPMIS_ERR)
tce_energy.F:#if !defined(CCSDTLR)
tce_energy.F: CALL ERRQUIT('CCSDTLR not compiled (tce_energy.F)',0,CAPMIS_ERR)
tce_init.F:#ifndef CCSDTLR
tce_init.F: call errquit('CCSDTLR not compiled (tce_init.F)',0,CAPMIS_ERR)
And just in case you see some code for it, CCSDT quadratic response hyperpolarizabilities were never finished.
Jeff
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Edited On 8:38:57 AM PDT - Mon, Sep 16th 2013 by Lyzhao
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