AMBER Archive (2003)

Subject: Amber7 & mpich

From: FyD (fyd_at_u-picardie.fr)
Date: Tue Feb 04 2003 - 08:27:23 CST

Dear All,

I still have problems to compile AMBER7 (pgi compilators) with mpich 1.2.4:

1- I used the following MACHINE file:
http://www.amber.ucsf.edu/amber/cluster_info/Machine.pgf77_mpich

2- Setted "setenv SYSDIR Machines/standard" in this file

3- I put the file "farg.f" in ~src/lib, ~src/lapack and ~src/sander directories
and compiled 'manually' it using "pgf77 -c Msecond_underscore farg.f"

4- I ran "make install" either in the ~/src/sander or ~/src directories: I get
always the same error message:

pgf77 -o sander sander.o cshf.o noecalc.o noeread.o caldis.o calrate.o dinten.o
drates.o indexn.o kmat.o pearsn.o plane.o remarc.o nmrcal.o nmrred.o restal
.o getnat.o nmrnrg.o modwt.o disnrg.o angnrg.o tornrg.o nmrprt.o nmrgrp.o
nmrcms.o nmrcmf.o impnum.o nmrsht.o at2res.o chklin.o opnmrg.o printe.o runmin.o
ndvprt.o force.o rdparm.o mdread.o locmem.o runmd.o newvel.o getcor.o r6ave.o
r6drv.o aveint.o degcnt.o corf.o threeb.o tripl.o nmrrad.o decnvh.o fastwt.o
echoin.o parallel.o jnrg.o shake.o ene.o mdwrit.o minrit.o set.o setmm.o
dynlib.o mdfil.o nmlsrc.o ew_force.o ew_setup.o ew_box.o ew_bspline.o ew_fft.o
ew_
direct.o ew_recip.o pcshift.o align.o rstack.o istack.o grdmax.o rfree.o
rgroup.o ddotp.o random.o lsqfit.o amopen.o debug.o ew_recip_reg.o
ew_handle_dips.
o ew_dipole_recip.o mexit.o egb.o new_time.o extra_pts.o thermo_int.o
reorderwat.o matinv.o decomp.o ../lapack/lapack.a ../blas/blas.a ../lib/nxtsec.o
/hom
e/fyd/amber7/src/Machines/standard/sys.a -lm -L/usr/pgi/linux86/lib farg.o
-lmpich
sander.o: In function `trajene':
_sander_.f:1247: undefined reference to `mpi_init__'
_sander_.f:1248: undefined reference to `mpi_comm_rank__'
_sander_.f:1249: undefined reference to `mpi_comm_size__'
_sander_.f:1450: undefined reference to `mpi_bcast__'
_sander_.f:1451: undefined reference to `mpi_barrier__'
_sander_.f:1590: undefined reference to `mpi_bcast__'
nmrcal.o: In function `nmrcal':
_nmrcal_.f:884: undefined reference to `mpi_bcast__'
_nmrcal_.f:886: undefined reference to `mpi_bcast__'

etc...

ew_direct.o(.text+0x2394): undefined reference to `mpi_barrier__'
ew_recip.o: In function `do_pmesh_kspace__':
ew_recip.o(.text+0xd6a): undefined reference to `mpi_barrier__'

Any idea what is the problem ?

Thanks a lot, regards, Francois