[CPMD-list] Problem with compiling cpmd2tube.

[Ari.P.Seitsonen at iki.fi]

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

-- 
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 Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
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