[Pw_forum] espresso on macosx and g95

[Marino Vetuschi Zuccolini]

Hello to all,
week end with some news.

A rough compilation of espresso suite was done eliminating cp_fpmd.f90  
from Modules/Makefile, temporarily, and with "make pwall". Also make  
ld1 and make upf lead to successful compilations.

Respect to cp_fpmd.f90 error: if the subroutines in the source file are  
split in files, the compilation of each modules/objects is well done  
(!).
A modification of the FPMD/Makefile is required, but not done now.

The test suite related to pw.x jobs, report some bus errors both in  
system insulator and metallic compounds. In the insulator the job is  
completed (as shown by the time table of each routine), instead of  
metallic compound where the error is written out at the moment of the  
initial potential superposition of free atoms
With ddd the error shown is:

Program received signal EXC_BAD_ACCESS, Could not acccess memory.
0x0021e688 in ylmr2_ (lmax2=0x2d0590c, ng=0x0, g0x0, gg=0x2c,  
ylm=0xb07) at ylmr2.F90:42
/sh/espresso/flib/ylmr2.F90:42:1239:beg:0x21e688
No source file named 8

The binaries compiled with only this modification are:
average.x       dynmat.x        memory.x        pp.x             
pwi2xsf.x
band_plot.x     efg.x           path_int.x      projwfc.x       pwnc.x
bands.x         ev.x            ph.x            pw.x            q2r.x
chdens.x        fqha.x          phcg.x          pw2casino.x     ram.x
d3.x            kpoints.x       plotband.x      pw2gw.x          
voronoy.x
dist.x          ld1.x           plotrho.x       pw2wan.x
dos.x           matdyn.x        pmw.x           pwcond.x


> Can you please share your make.sys file for g95 and if
> you have done any changes to the configure or
> Makefile.
>

The make.sys file is reported in the following and it is a modification  
of make.sys from:

§ export ARCH=linux32 ; ./configure

NOTE: it can be required to run manually the ranlib command for clib  
and flib libraries.

Specification of my laptop system:
\/	OS X 10.3.7 - Darwin7.8.0
\/	gcc 3.3 from X Developer Tools distribution
gcc -v
Reading specs from /usr/libexec/gcc/darwin/ppc/3.3/specs
Thread model: posix
gcc version 3.3 20030304 (Apple Computer, Inc. build 1666)
\/	gcc/g95-0.50/libfg95 compiled as shown in www.g95.org
\/

######################################################################## 
#########
# make.sys.  Generated from make.sys.in by configure.
CC             = gcc
CCFLAGS        = -O0  $(DFLAGS) $(IFLAGS)
# See include/defs.h.README for a list of precompilation options
# (possible arguments to -D or -U) and their meaning
DFLAGS         = -D__LINUX -D__FFTW -D__USE_INTERNAL_FFTW
FDFLAGS        = $(DFLAGS)
IFLAGS         = -I. -I../include -I../Modules -I../PW -I../PH
CPP            = gcc
CPPFLAGS       = -E -traditional -Wall $(DFLAGS) $(IFLAGS)
F77            = g95
F90            = g95
FFLAGS         = -O0 $(IFLAGS)
F77FLAGS       = $(FFLAGS)
F90FLAGS       = $(FFLAGS) $(FDFLAGS)
F77FLAGS_NOOPT = -O0
LD             = g95
LDFLAGS        =  $(LIBOBJS) $(LIBS)
LIBOBJS        = ../flib/ptools.a ../flib/flib.a ../clib/clib.a
# LIBS must contain the location of all needed external libraries
LIBS           =
# MYLIB can be one of the following (depending on LIBS):
# blas       : compile the local copy of blas routines
# lapack     : compile the local copy of lapack routines
# blas_and_lapack : all of the above - use this for a quick test
#              or if you don't have an optimized blas/lapack library
# lapack_ibm : compile only lapack routines not present in IBM ESSL
#              use this together with IBM ESSL
# lapack_t3e : compile only lapack routines not present in T3E scilib
#              use this together with T3E scilib
# lapack_mkl : compile only lapack routines not present in Intel MKL
#              use this together with Intel MKL
MYLIB          = blas_and_lapack
AR             = ar
ARFLAGS        = ruv
RANLIB         = echo
######################################################################## 
#########

If you have suggestions

m.

*******************************************************
Marino Vetuschi Zuccolini
zucco at dipteris.unige.it
PhD / Geochemist
Laboratory of Geochemistry
http://ugo.dipteris.unige.it/pesto

Visit our BAXEICO computing cluster homepage
http://qed.dipteris.unige.it/ganglia

DIPartimento per lo studio della TErra e delle sue RISorse - Università  
  di Genova
Tel. ++39 010 3538136 Fax. ++39 010 352169
Corso Europa 26, 16132 - Genova - Italy
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