AMBER Archive (2003)

Subject: Re: Amber7 & mpich

From: Florian Barth (bio_hazard_at_gmx.de)
Date: Tue Feb 04 2003 - 17:39:51 CST

Hi,

if you are using pgi 4.x remove the -Msecond_underscore from the pgf
compiler option in the MACHINE file. Worked for me.

Regards

    Florian Barth

FyD wrote:

>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
>
>
>
>
>
>

___________________________________

Florian Barth
Institute of technical Biochemistry
University of Stuttgart
Allmandring 31
70569 Stuttgart
Germany
tel.:+49-711-6853811
fax.:+49-711-6853196
http://www.itb.uni-stuttgart.de
mailto:bio_hazard_at_gmx.de