[CPMD-list] cpmd2cube installation on linux (ubuntu)
Claudio Saracini
edta12001 at yahoo.it
Fri Sep 7 20:23:01 CET 2007
Dear Ari P Seitsonen,
Yes, the name of my fortran compiler is gfortran. If I substitute all Makefile lines of the cpmd2cube program with those of the cpmd program I obtain a file that looks like this:
#-----------------------------------------------------------------------------#
# Makefile for cpmd2cube.x
# Configuration: Linux-Alpha
# Creation of Makefile: set 7 2007
# on Linux claudio-desktop 2.6.20-16-generic #2 SMP Fri Aug 31 00:55:27 UTC 2007 i686 GNU/Linux
# Author: claudio
#----------------------------------------------------------------------------
#
SHELL = /bin/sh
#
#--------------- Configuration
FC = gfortran
FFLAGS = -c -fdefault-real-8 -O2 -fcray-pointer
LFLAGS = -L/usr/lib/atlas -llapack -lblas
LIBS =
# uncomment and set only if needed
CC = gcc
LD = gfortran
AR = ar
CFLAGS = -c -O2 -Wall
#--------------- End of Configuration
##############
After I digit "sudo make" I obtain an error much long like this (this is only a part of the error):
INTEGER, PARAMETER :: dbl_size = 8
1
Error: Unclassifiable statement at (1)
In file ./kinds.F:32
REAL ( dbl ), PARAMETER:: pi=3.14159265358979323846_dbl, &
1
Error: Non-numeric character in statement label at (1)
In file ./kinds.F:32
REAL ( dbl ), PARAMETER:: pi=3.14159265358979323846_dbl, &
1
Error: Unclassifiable statement at (1)
In file ./kinds.F:33
bohrang=0.529177249_dbl, angbohr=1._dbl/bohrang
1
Error: Missing kind-parameter at (1)
In file ./kinds.F:41
SUBROUTINE print_kind_info
1
Error: Non-numeric character in statement label at (1)
In file ./kinds.F:41
SUBROUTINE print_kind_info
1
Error: Unclassifiable statement at (1)
In file ./kinds.F:43
IMPLICIT NONE
1
Error: Non-numeric character in statement label at (1)
In file ./kinds.F:43
IMPLICIT NONE
1
Error: Unclassifiable statement at (1)
In file ./kinds.F:45
WRITE (*,'(/,T2,A)') 'DATA TYPE INFORMATION:'
1
Error: Non-numeric character in statement label at (1)
In file ./kinds.F:45
WRITE (*,'(/,T2,A)') 'DATA TYPE INFORMATION:'
1
Error: Unclassifiable statement at (1)
In file ./kinds.F:47
WRITE (*,'(/,T2,A,T78,A,2(/,T2,A,T75,I6),3(/,T2,A,T67,E14.8))') &
1
Error: Non-numeric character in statement label at (1)
In file ./kinds.F:47
WRITE (*,'(/,T2,A,T78,A,2(/,T2,A,T75,I6),3(/,T2,A,T67,E14.8))') &
1
Error: Unclassifiable statement at (1)
In file ./kinds.F:48
'REAL: Data type name:', 'dbl', ' Kind value:', kind(0.0_dbl
1
Error: Unclassifiable statement at (1)
In file ./kinds.F:49
' Precision:', precision(0.0_dbl), &
1
Error: Unclassifiable statement at (1)
In file ./kinds.F:50
' Smallest nonnegligible quantity relative to 1:', &
1
Error: Unclassifiable statement at (1)
In file ./kinds.F:51
epsilon(0.0_dbl), ' Smallest positive number:', tiny(0.0_dbl
1
Error: Unclassifiable statement at (1)
In file ./kinds.F:52
' Largest representable number:', huge(0.0_dbl)
1
Error: Unclassifiable statement at (1)
In file ./kinds.F:53
WRITE (*,'(/,T2,A,T78,A,2(/,T2,A,T75,I6),3(/,T2,A,T67,E14.8))') &
1
Error: Non-numeric character in statement label at (1)
In file ./kinds.F:53
WRITE (*,'(/,T2,A,T78,A,2(/,T2,A,T75,I6),3(/,T2,A,T67,E14.8))') &
1
Error: Unclassifiable statement at (1)
In file ./kinds.F:54
' Data type name:', 'sgl', ' Kind value:', kind(0.0_sgl
1
Error: Unclassifiable statement at (1)
In file ./kinds.F:55
' Precision:', precision(0.0_sgl), &
1
Error: Unclassifiable statement at (1)
In file ./kinds.F:56
' Smallest nonnegligible quantity relative to 1:', &
1
Error: Unclassifiable statement at (1)
In file ./kinds.F:57
epsilon(0.0_sgl), ' Smallest positive number:', tiny(0.0_sgl
1
Error: Unclassifiable statement at (1)
In file ./kinds.F:58
' Largest representable number:', huge(0.0_sgl)
1
Error: Unclassifiable statement at (1)
In file ./kinds.F:59
WRITE (*,'(/,T2,A,T72,A,4(/,T2,A,T61,I20))') &
1
Error: Non-numeric character in statement label at (1)
In file ./kinds.F:59
WRITE (*,'(/,T2,A,T72,A,4(/,T2,A,T61,I20))') &
1
Error: Unclassifiable statement at (1)
In file ./kinds.F:60
'INTEGER: Data type name:', '(default)', ' Kind value:',
1
Error: Unclassifiable statement at (1)
In file ./kinds.F:61
kind(0), ' Bit size:', bit_size(0), &
1
Error: Unclassifiable statement at (1)
In file ./kinds.F:62
' Largest representable number:', huge(0)
1
Error: Unclassifiable statement at (1)
In file ./kinds.F:63
WRITE (*,'(/,T2,A,T72,A,/,T2,A,T75,I6,/)') 'LOGICAL: Data type name:',
1
Error: Non-numeric character in statement label at (1)
In file ./kinds.F:63
WRITE (*,'(/,T2,A,T72,A,/,T2,A,T75,I6,/)') 'LOGICAL: Data type name:',
1
Error: Unclassifiable statement at (1)
In file ./kinds.F:64
'(default)', ' Kind value:', kind(.TRUE.)
1
Error: Unclassifiable statement at (1)
In file ./kinds.F:65
WRITE (*,'(/,T2,A,T72,A,/,T2,A,T75,I6,/)') &
1
Error: Non-numeric character in statement label at (1)
In file ./kinds.F:65
WRITE (*,'(/,T2,A,T72,A,/,T2,A,T75,I6,/)') &
1
Error: Unclassifiable statement at (1)
In file ./kinds.F:66
'CHARACEER: Data type name:', '(default)', ' Kind value
1
Error: Unclassifiable statement at (1)
In file ./kinds.F:67
kind('C')
1
Error: Unclassifiable statement at (1)
In file ./kinds.F:69
END SUBROUTINE print_kind_info
1
Error: Non-numeric character in statement label at (1)
In file ./kinds.F:69
END SUBROUTINE print_kind_info
1
Error: Unclassifiable statement at (1)
In file ./kinds.F:73
END MODULE kinds
1
Error: Non-numeric character in statement label at (1)
In file ./kinds.F:73
END MODULE kinds
1
Error: Unclassifiable statement at (1)
make: *** [kinds.o] Error 1
claudio at claudio-desktop:~/CPMD/cpmd2cube$ sudo gedit Makefile
claudio at claudio-desktop:~/CPMD/cpmd2cube$ sudo gedit Makefile
claudio at claudio-desktop:~/CPMD/cpmd2cube$ sudo make
gfortran -c -c -fdefault-real-8 -O2 -fcray-pointer ./kinds.F
In file ./kinds.F:2
What does it mean? Cuold you help me? Thank you.
Claudio
Ari P Seitsonen <ari.p.seitsonen at iki.fi> ha scritto:
Dear Claudio,
What _is_ the name of your fortran compiler?
# > make: fort: Command not found
Should it be 'gfortran' like in the Makefile for CPMD?
Greeting from an edge of Paris,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
IMPMC, CNRS & Université Pierre et Marie Curie
Tel: +33-1-4427 7542, Fax: +33-1-4427 3785, GSM: +33-6-6736 3820
On Fri, 7 Sep 2007, Claudio Saracini wrote:
> Hello, my pc is an Intel Dual Core 3GHz with a Ubuntu Linux OS. I just installed CPMD program using a PC-GFORTRAN configuration. The Makefile looks like this:
>
> #----------------------------------------------------------------------------
> # Makefile for cpmd.x (plane wave electronic calculation)
> # Configuration: PC-GFORTRAN
> # Creation of Makefile: set 2 2007
> # on Linux claudio-desktop 2.6.20-16-generic #2 SMP Fri Aug 31 00:55:27 UTC 2007 i686 GNU/Linux
> # Author: claudio
> #----------------------------------------------------------------------------
> #
> SHELL = /bin/sh
> #
> #--------------- Default Configuration for PC-GFORTRAN ---------------
> SRC = .
> DEST = .
> BIN = .
> FFLAGS = -c -fdefault-real-8 -O2 -fcray-pointer
> LFLAGS = -L/usr/lib/atlas -llapack -lblas
> CFLAGS = -c -O2 -Wall
> CPP = /lib/cpp -P -C -traditional
> CPPFLAGS = -D__Linux -D__PGI -D__GNU -DFFT_DEFAULT
> NOOPT_FLAG =
> CC = gcc
> FC = gfortran
> LD = gfortran
> AR = ar
> #----------------------------------------------------------------------------
> # Personal Configuration
> #----------------------------------------------------------------------------
> #----------------------------------------------------------------------------
> # End of Personal Configuration
> #----------------------------------------------------------------------------
> CFGDEST = .
> CFGMACH = PC-GFORTRAN
> CFGQMMM =
>
> The CPMD program installation was good.
> I'm trying to install cpmd2cube program now. I compiled cpmd2cube using a Linux-Alpha configuration (I don't know if it's the correct one for my system) and I created the corrispondent Makefile. It looks like this:
>
> #-----------------------------------------------------------------------------#
> # Makefile for cpmd2cube.x
> # Configuration: Linux-Alpha
> # Creation of Makefile: set 6 2007
> # on Linux claudio-desktop 2.6.20-16-generic #2 SMP Fri Aug 31 00:55:27 UTC 2007 i686 GNU/Linux
> # Author: claudio
> #----------------------------------------------------------------------------
> #
> SHELL = /bin/sh
> #
> #--------------- Configuration
> FC = fort
> FFLAGS = -O -D__alpha -DFFT_DEFAULT -free
> LFLAGS = -O
> LIBS =
> # uncomment and set only if needed
> #CC = cc
> #CFLAGS =
> #--------------- End of Configuration
> ##############
> EXE = cpmd2cube.x
> 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
> CFGDEST = .
> CFGMACH = Linux-Alpha
> SRC=.
> #############################
>
> I known that I had to change FFLAGS and LFLAGS parts in a way similar to the Makefile of CPMD program installation and so I copied the corrispondent lines from Makefile of the CPMD program to the Makefile of the cpmd2cube program. Anyway, when I digited "sudo make" from the shell I recived an error:
>
> make: fort: Command not found
> make: *** [kinds.o] Error 127
>
>
>
> I know that Makefile of the CPMD program is in fortran 77 while Makefile of cpmd2cube program is in fortran 90, so there are some differences to take in to account to modify the second Makefile using the first one, but I don't know the languages. Somebody could help me to solve this problem? Thank you.
>
> Claudio
>
>
>
>
> ---------------------------------
>
> ---------------------------------
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