[CPMD-list] Problem with compiling cpmd2tube.
Yi Liu
yliu252 at uwo.ca
Wed Sep 24 18:34:48 CEST 2003
Dear Ari,
Thanks for your comments. I didn't delete the header of Makefile. I did
compiled "kinds.o" etc. before stopping in "cpmd2cube.F90". The complete
Makefile I used is as follows. And the whole output file after "make" is
attached. Something wrong?
Again, any comments are appreciated very much.
Yi
------------
.SUFFIXES: .o .F90
## Linux PC/ IFC Compiler (master)
SRC = .
DEST = .
BIN = .
#QMMM_FLAGS = -D__QMECHCOUPL
#QMMM_LIBS = -L. -lmm
FFLAGS = -c -r8 -w90 -w95 -O3 -pc64 -axM -ip -tpp7
LFLAGS = /usr/local/lib/lapack_intel.a /usr/local/lib/blas_intel.a -Vaxlib
$(QMMM_LIBS)
#LFLAGS = -llapack-ifc -lf77blas-ifc -latlas-ifc -Vaxlib $(QMMM_LIBS)
CFLAGS = -c -O2 -Wall
CPP = /lib/cpp -P -C -traditional
CPPFLAGS = -D__Linux -D__PGI -DLAPACK -DFFT_DEFAULT -DLINUX_IFC
NOOPT_FLAG =
CC = gcc
FC =/usr/local/intel/compiler60/ia32/bin/ifc
#FC = ifc
LD =/usr/local/intel/compiler60/ia32/bin/ifc
#LD = ifc
AR =
## Cray T3E
#FC = f90 -f free
#FFLAGS = -D__T3E -DFFT_T3E -eI -F # -g # -R abcps -ei -m 0
#LFLAGS =
#LIBS =
## IBM / AIX
#FC = xlf90
#FFLAGS
= -WF,"-D__AIX,-DFFT_ESSL" -qsuffix=cpp=F90 -O3 -qarch=pwr2 -qtune=pwr2
#LFLAGS
= -O2 -qarch=pwr2 -qtune=pwr2 -bmaxdata:1500000000 -bmaxstack:1500000000
#LIBS = -L/rzu/aix/lib -lesslp2
#LIBS = -L${HOME}/lib/fftw/lib -lfftw-double
## Hitachi / SR8000
#FC = f90
#FFLAGS = -D__SR8000 -DFFT_DEFAULT -W0,"opt(o(ss))" -64 -noparallel
#LFLAGS = -64 -noparallel
#LIBS = -L/usr/lib/BLAS/lib64s -lblas
## Linux PC / PGI compiler
#FC = pgf90
#FFLAGS = -D__PGI -DFFT_DEFAULT -O4 -fast
#FLAGS = -O4 -fast
#LIBS = -lblas
##############
EXE = cpmd2cube
OBJECTS = \
kinds.o periodic_table.o util.o grids.o cpmd2cube.o \
main.o grid_types.o atom_types.o readwrites.o fftsg_lib.o \
fft_tools.o fftsg.o
#############################
$(EXE): $(OBJECTS)
$(FC) -o $(EXE) $(LFLAGS) $(OBJECTS) $(LIBS)
.F90.o:
$(FC) -c $(FFLAGS) $*.F90
----- Original Message -----
From: <Ari.P.Seitsonen at iki.fi>
To: <yliu252 at uwo.ca>
Cc: <cpmd-list at cpmd.org>
Sent: Wednesday, September 24, 2003 3:22 AM
Subject: Re: [CPMD-list] Problem with compiling cpmd2tube.
>
> Dear Yi,
>
> > I encountered errors when compiling cpmd2tube in Linux/AMD computer
(with
> > IFC compiler). I used the following Makefile (the head of file is same
as
> > that for compiling CPMD code),
> >
> > ## Linux PC/ IFC Compiler (master)
> > SRC = .
> > DEST = .
> > BIN = .
> > #QMMM_FLAGS = -D__QMECHCOUPL
> > #QMMM_LIBS = -L. -lmm
> > FFLAGS = -c -r8 -w90 -w95 -O3 -pc64 -axM -ip -tpp7
> > LFLAGS = /usr/local/lib/lapack_intel.a
/usr/local/lib/blas_intel.a -Vaxlib
> > $(QMMM_LIBS)
> > #LFLAGS = -llapack-ifc -lf77blas-ifc -latlas-ifc -Vaxlib $(QMMM_LIBS)
> > CFLAGS = -c -O2 -Wall
> > CPP = /lib/cpp -P -C -traditional
> > CPPFLAGS = -D__Linux -D__PGI -DLAPACK -DFFT_DEFAULT -DLINUX_IFC
> > NOOPT_FLAG =
> > CC = gcc
> > FC =/usr/local/intel/compiler60/ia32/bin/ifc
> > #FC = ifc
> > LD =/usr/local/intel/compiler60/ia32/bin/ifc
> > #LD = ifc
> > AR =
> > ......
> >
> > The compiling process stopped in "cpmd2cube.F90" as follows,
> >
> > ......
> >
/usr/local/intel/compiler60/ia32/bin/ifc -c -c -r8 -w90 -w95 -O3 -pc64 -axM
> > -ip -tpp7 cpmd2cube.F90
> > module CPMD2CUBE
> > module subroutine CPMD2CUBE_PRINT
> > module subroutine INIT
> > module subroutine DO_GEOM
> > module subroutine DO_DENS
> > module subroutine SHIFTFAC
> > module subroutine GET_SUFFIX
> > module subroutine CHECKNAMES
> > module subroutine PBC_SETUP
> > module subroutine MAT3V
> > module subroutine PBC
> > module subroutine ARGS
> > module subroutine WRITE_HELP
> > fname_pdb = TRIM ( fname_in ) // '.pdb'
> > ^
> > Warning 141 at (134:cpmd2cube.F90) : Character string truncated to
length
> > 128 on assignment
> > fname_pdb = TRIM ( fname_out_basis ) // TRIM ( sf ) // '.pdb'
> > ^
> > Warning 141 at (136:cpmd2cube.F90) : Character string truncated to
length
> > 128 on assignment
> > fname_cube = TRIM ( fname_in ) // '.cube'
> > ^
> > Warning 141 at (206:cpmd2cube.F90) : Character string truncated to
length
> > 128 on assignment
> > fname_cube = TRIM ( fname_out_basis ) // TRIM ( filesuff ) //
> > '.cube'
> > ^
> > Warning 141 at (208:cpmd2cube.F90) : Character string truncated to
length
> > 128 on assignment
> > fname_Bader = TRIM ( fname_in ) // '.flux'
> > ^
> > Warning 141 at (226:cpmd2cube.F90) : Character string truncated to
length
> > 128 on assignment
> > fname_Bader = TRIM ( fname_out_basis ) // TRIM ( filesuff ) //
> > '.flux'
> > ^
> > Warning 141 at (228:cpmd2cube.F90) : Character string truncated to
length
> > 128 on assignment
> > cfft = ( 0.0_dbl, 0.0_dbl )
>
> More or less fine so far, only warnings...
>
> > Error 169 at (395:cpmd2cube.F90) : This is not the name of an integer
> > PARAMETER
> > ^
> > Error 17 at (395:cpmd2cube.F90) : invalid kind parameter
> >
> > 2 Errors
> > compilation aborted for cpmd2cube.F90 (code 1)
> > make: *** [cpmd2cube.o] Error 1
>
> Hmm, did you delete the header of the original Makefile for cpmd2cube?
> It looks like if the files get compiled in a wrong order, there should
> be lines looking like
>
> # OBJECTS = \
> # kinds.o periodic_table.o util.o grids.o cpmd2cube.o \
> # main.o grid_types.o atom_types.o readwrites.o fftsg_lib.o fft_tools.o
> # fftsg.o
>
> in the Makefile; this way the modules (e.g. kinds.o) get compiled
> first. Is this the case for you?
>
> Greetings from (almost sunny!) San Sebastian,
>
> apsi
>
> --
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=
*=-
> Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
> Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35
> Anschrift: Physikalisch Chemisches Institut (PCI), Universit舩 Z・ich
(UniZh)
> Indirizzo: Winterthurerstra゜e 190, CH-8057 Z・ich
> Address: Schweiz / Svizzera / Suisse / Svizra / Switzerland
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