Hello,
I could compile the NWChem 6.6 with "venus" madule enabled on the cluster successfully, but still get an error while trying to compile VENUS. The make file for VENUS used to be worked fine with NWChem6.5 and before, and there was no issue.
Here is the makefile:
include $(NWCHEM_TOP)/src/config/makefile.h
#
# CHOICE OF TARGET_QM: NWCHEM
TARGET_QM = NWCHEM
QM = QMCALC.o STUBS_LINK.o
ifeq ($(TARGET_QM),NWCHEM)
QM = QMCALC.o NWCHEM_LINK.o
endif
VEN= ADAMSM.o ANGVEL.o AXT.o BAREXC.o CENMAS.o CUBEND.o\
DANGLE.o DMBE.o DVDQ.o EBOND.o EIGN.o\
EIGOUT.o ENERGY.o ENMODE.o vFDATE.o FGMTRX.o\
FINAL.o FINLNJ.o FMTRX.o GAMA.o GFINAL.o MPATHO.o\
GHOST.o GINROT.o GLPAR.o GPATH.o GRCONV.o GWRITE.o HALPHA.o\
HBEND.o HEXP.o HFD.o HNONB.o\
HOMOQP.o HTAU.o INITEBK.o INITQP.o LENJ.o LEPS1.o LEPS2.o\
LMEXCT.o LMODE.o MORSE.o MPATH.o NMODE.o ORTHAN.o PARSN2.o\
PARTI.o POTEN.o RAND0.o RAND1.o RANDST.o READPT.o RELAX.o ROTATE.o\
ROTEN.o ROTN.o RUNGEK.o RYDBG.o SELECT.o STRET.o SURF.o SYBMOL.o\
TEST.o TETRA.o THRMAN.o VENUS.o VRR.o\
VRT.o VSN2.o VTT.o WEBOND.o WENMOD.o WLBOND.o STATPT.o\
HEIGHT.o CPUSEC.o RADAU.o SYMPLE.o\
lnb.o thermo.o thermbath.o gasdev.o\
CRCO6.o POTENZ.o hessint.o verlet.o\
JMAXCALC.o PROBJ.o
OBJS=$(VEN) $(QM)
ven_nw.e: $(OBJS)
$(FC) $(FOPTIONS) $(FDEBUG) -o $@ $(OBJS) $(NWCHEM_TOP)/src/stubs.o -L/opt/openmpi/lib -L$(NWCHEM_TOP)/lib/$(NWCHEM_TARGET) -L$(NWCHEM_TOP)/src/tools/install/lib -lgeninterface -lnwcutil -lnwctask -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lrimp2 -lproperty -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lcons -lperfm -ldntmc -lccca -lnwcutil -lpeigs -lperfm -lcons -lsolvation -lbq ${MLIB_LDFLAGS} -llapack -lblas -larmci -lga $(LIBMPI)
clean:
rm *.o
rm ven_nw.e
However, this make file makes following error:
ifort -i8 -align -fpp -vec-report6 -fimf-arch-consistency=true -finline-limit=250 -O2 -g -fp-model source -o ven_nw.e ADAMSM.o ANGVEL.o AXT.o BAREXC.o CENMAS.o CUBEND.o DANGLE.o DMBE.o DVDQ.o EBOND.o EIGN.o EIGOUT.o ENERGY.o ENMODE.o vFDATE.o FGMTRX.o FINAL.o FINLNJ.o FMTRX.o GAMA.o GFINAL.o MPATHO.o GHOST.o GINROT.o GLPAR.o GPATH.o GRCONV.o GWRITE.o HALPHA.o HBEND.o HEXP.o HFD.o HNONB.o HOMOQP.o HTAU.o INITEBK.o INITQP.o LENJ.o LEPS1.o LEPS2.o LMEXCT.o LMODE.o MORSE.o MPATH.o NMODE.o ORTHAN.o PARSN2.o PARTI.o POTEN.o RAND0.o RAND1.o RANDST.o READPT.o RELAX.o ROTATE.o ROTEN.o ROTN.o RUNGEK.o RYDBG.o SELECT.o STRET.o SURF.o SYBMOL.o TEST.o TETRA.o THRMAN.o VENUS.o VRR.o VRT.o VSN2.o VTT.o WEBOND.o WENMOD.o WLBOND.o STATPT.o HEIGHT.o CPUSEC.o RADAU.o SYMPLE.o lnb.o thermo.o thermbath.o gasdev.o CRCO6.o POTENZ.o hessint.o verlet.o JMAXCALC.o PROBJ.o QMCALC.o NWCHEM_LINK.o /share/apps/nwchem-6.6/src/stubs.o -L/opt/openmpi/lib -L/share/apps/nwchem-6.6/lib/LINUX64 -L/share/apps/nwchem-6.6/src/tools/install/lib -lgeninterface -lnwcutil -lnwctask -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lrimp2 -lproperty -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lcons -lperfm -ldntmc -lccca -lnwcutil -lpeigs -lperfm -lcons -lsolvation -lbq -llapack -lblas -larmci -lga -lmpi_f90 -lmpi_f77 -lmpi -libverbs -ldat -lrt -lnsl -lutil -lm -ldl -lm -lrt -lnsl -lutil -lm -ldl
/share/apps/nwchem-6.6/lib/LINUX64/libnwcutil.a(geom.o): In function `geom_rtdb_load':
/share/apps/nwchem-6.6/src/geom/geom.F:865: undefined reference to `ydot_'
/share/apps/nwchem-6.6/lib/LINUX64/libnwcutil.a(geom.o): In function `geom_compute_values':
/share/apps/nwchem-6.6/src/geom/geom.F:987: undefined reference to `ydot_'
/share/apps/nwchem-6.6/src/geom/geom.F:987: undefined reference to `ydot_'
/share/apps/nwchem-6.6/src/geom/geom.F:987: undefined reference to `ydot_'
/share/apps/nwchem-6.6/lib/LINUX64/libnwcutil.a(geom.o): In function `geom_vel_set':
/share/apps/nwchem-6.6/src/geom/geom.F:1564: undefined reference to `ycopy_'
/share/apps/nwchem-6.6/lib/LINUX64/libnwcutil.a(geom.o): In function `geom_vel_get':
/share/apps/nwchem-6.6/src/geom/geom.F:1589: undefined reference to `ycopy_'
/share/apps/nwchem-6.6/lib/LINUX64/libnwcutil.a(geom.o): In function `geom_compute_values':
/share/apps/nwchem-6.6/src/geom/geom.F:987: undefined reference to `ydot_'
/share/apps/nwchem-6.6/src/geom/geom.F:987: undefined reference to `ydot_'
/share/apps/nwchem-6.6/src/geom/geom.F:987: undefined reference to `ydot_'
/share/apps/nwchem-6.6/src/geom/geom.F:987: undefined reference to `ydot_'
/share/apps/nwchem-6.6/lib/LINUX64/libnwcutil.a(geom.o): In function `geom_lattice_set':
/share/apps/nwchem-6.6/src/geom/geom.F:4064: undefined reference to `yscal_'
/share/apps/nwchem-6.6/src/geom/geom.F:4066: undefined reference to `ycopy_'
/share/apps/nwchem-6.6/lib/LINUX64/libnwcutil.a(geom.o): In function `geom_amatrix_set':
/share/apps/nwchem-6.6/src/geom/geom.F:4176: undefined reference to `yscal_'
/share/apps/nwchem-6.6/src/geom/geom.F:4178: undefined reference to `ycopy_'
/share/apps/nwchem-6.6/lib/LINUX64/libnwcutil.a(geom.o): In function `geom_prt_dihedrals':
/share/apps/nwchem-6.6/src/geom/geom.F:6387: undefined reference to `ycopy_'
/share/apps/nwchem-6.6/src/geom/geom.F:6388: undefined reference to `ycopy_'
/share/apps/nwchem-6.6/src/geom/geom.F:6394: undefined reference to `ycopy_'
/share/apps/nwchem-6.6/src/geom/geom.F:6395: undefined reference to `ycopy_'
...
...
This "libnwcutil.a" error continues to show up for any NWChem libs under $NWCHEM_TOP/lib/LINUX64.
Has anything changed inside the makefile.h on NWChem? Actually The "libnwcutil.a" does exist under this path and also I compiled "geom" and some other models separately (call make inside their directory). This make file works well with older version of NWchem, but not 6.6.
Could you please help me on this?
Thank you.
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