[CPMD-list] compilation qmmm on linux cluster

Attilio vargiu at sissa.it
Sun Jun 19 18:42:39 CEST 2005


Dear all,
I'm trying to compile cpmd 3.9.2 with QMMM on the cineca clx cluster 
(Intel Xeon processors) using the fortran 8.1 compiler and the mkl7.2 
libraries.
I report the first lines of the Makefile, "composed" with the 
suggestions I read from the list:

--------------------------------------------------------------------------------------------
#--------------- Default Configuration for PC-IFC-P4-MPI ---------------
SRC  = .
DEST = .
BIN  = .
#QMMM_FLAGS = -D__QMECHCOUPL
#QMMM_LIBS  = -L. -lmm
FFLAGS = -I/opt/mpich/1.2.6..14a/gm/intel81/include\
         -I/opt/intel/mkl72/include\
         -c -w90 -w95 -O2 -unroll -pc64 -tpp7 -cm
LFLAGS = -static-libcxa -Xlinker -Bstatic -lsvml\
         -L/opt/intel/mkl72/lib/32 -lmkl_lapack\
         -lmkl_ia32 -lguide\
         -Vaxlib -Xlinker -Bdynamic -lpthread $(QMMM_LIBS)
CFLAGS = -c -O2 -Wall
CPP = /lib/cpp -P -C -traditional
CPPFLAGS = -D__Linux -DINTEL_MKL -D__PGI -DFFT_DEFAULT \
               -DPARALLEL -DMYRINET -DLINUX_IFC -D__GROMOS
NOOPT_FLAG =
CPPFLAGS_GROMOS = -DEWALD -DEWATCUT -DHAT_SHAPE -UNPACKED_GRID
FFLAGS_GROMOS = -c -r8
CC = /opt/mpich/1.2.6..14a/gm/intel/bin/mpicc
FC = /opt/mpich/1.2.6..14a/gm/intel/bin/mpif90
LD = /opt/mpich/1.2.6..14a/gm/intel/bin/mpif90
AR = ar
----------------------------------------------------------

The compilation proceed until the Gromos section, when I get this error:

................
................
.o Gromos/mm_force.o Gromos/mm_setup.o Gromos/mm_setup_dr.o 
Gromos/nbpml.o Gromos/nonbml.o Gromos/posio.o Gromos/random.o 
Gromos/rdmd.o Gromos/rdtopo.o Gromos/schifezza.o Gromos/schifezza1.o 
Gromos/shake.o Gromos/string.o Gromos/traco.o Gromos/wrtopo.o 
Gromos/allocate_gromos.o
Gromos/latsum.o: In function `c06fjf_':
Gromos/latsum.o(.text+0x5333): undefined reference to `p01abf_'
Gromos/latsum.o: In function `c06fff_':
Gromos/latsum.o(.text+0x54ab): undefined reference to `p01abf_'
Gromos/latsum.o: In function `c06ffz_':
Gromos/latsum.o(.text+0x5787): undefined reference to `c06fcf_'
make: *** [cpmd.x] Error 1

Does anyone had the same problem, or much better, know the solution?
Thanks in advance,
Attilio

--------------------------------------
Attilio Vittorio Vargiu
PhD Student at SISSA/ISAS
via Beirut 4
I-34014 Trieste, Italy
tel +390403787335   fax +390403787528




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