[CPMD-list] Problem when compiling CPMD-3.9.1

[Axel Kohlmeyer]

On Thu, 4 Nov 2004, Bin Pan wrote:

dear bin pan,

your MPICH installation has been obviously compiled with 
and for the GNU fortran compiler g77, which encodes fortran
subroutine names containing underscores by default differently 
from the PGI compilers.

you can either try to make the PGI compiler more compatible
by adding '-Msecond_underscore' to FFLAGS and then do
'make clean ; make' to recompile.
or try to recompile MPICH for pgi (if it is not already installed)
or use one of the all-compiler LAM-MPI packages that i maintain at:
http://www.theochem.rub.de/~axel.kohlmeyer/cpmd-linux.html#mpi
instead.

regards,
	axel kohlmeyer.

BP> Dear CPMD fans,
BP> 
BP> I am a new user and am meeting a problem when compiling CPMD. The important 
BP> part of Makefile (PC-PGI-MPI) is:
BP> 
BP> SRC  = .
BP> DEST = .
BP> BIN  = .
BP> #QMMM_FLAGS = -D__QMECHCOUPL
BP> #QMMM_LIBS  = -L. -lmm
BP> FFLAGS = -I/opt/mpich-gnu/include -Mr8 -pc64
BP> LFLAGS = -L/opt/mpich-gnu/lib -lmpi -llapack -lblas $(QMMM_LIBS)
BP> CFLAGS =
BP> CPP = /lib/cpp -P -C -traditional
BP> CPPFLAGS = -D__Linux -D__PGI -DLAPACK -DFFT_DEFAULT \
BP>                 -DPARALLEL -DMP_LIBRARY=__MPI -DMYRINET
BP> NOOPT_FLAG =
BP> CC = cc
BP> FC = pgf90 -c -fast
BP> LD = pgf90 -fast
BP> AR =
BP> 
BP> And the problem is:
BP> ..........................
BP> coninp.o mm_cpmd_add_MM_forces_f77.o mm_cpmd_esp_charges_f77.o 
BP> mm_cpmd_ext_pot_f77.o mm_mddiag.o mm_forces_diag.o mm_rho_forcedr.o vdwin.o 
BP> vdw.o bs_forces_diag.o bswfo.o lsforce.o setbsstate.o 
BP> wrccfl.o  sysdepend.o  -L/opt/mpich-gnu/lib -lmpi -llapack -lblas
BP> my_para.o(.text+0x1c): In function `my_start_':
BP> : undefined reference to `mpi_init_'
BP> my_para.o(.text+0x1136): In function `my_end_':
BP> : undefined reference to `mpi_finalize_'
BP> .............................................
BP> 
BP> All errors appear in my_para.o. How to solve this problem and thank you so 
BP> much in advance!
BP> 
BP> _______________________________________________
BP> CPMD-list mailing list
BP> CPMD-list at cpmd.org
BP> http://cpmd.org/mailman/listinfo/cpmd-list
BP> 
BP> 

-- 

=======================================================================
Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.