[Pw_forum] problem compiling espresso-3.2 in SGI origin machine

[Axel Kohlmeyer]

On Tue, 9 Jan 2007, halim said wrote:

HS> Dear Axel and Paolo,
HS> 
HS> I am compiling espress-3.2 code in SGI origin machine, when I am taping 

be prepared to suffer. SGI origins have inflicted a lot of
pain on me at times. good thing, they are more or less 
obsolete these days...

HS> ./configure
HS> 
HS> every thing is fine.

configure does next to no consistency checking on the fortran
side, so a completed configure does not have much meaning
except that it is required. simply using and adapting  
an existing make.sys template is no longer sufficient.

HS> but when I am taping gmake all,
HS> 
HS> there are some errors appear, how to deal with this problem in order
HS> to success for compiling the code.
HS> 
HS> Below I am attaching configure and the errors which appeared after gmake
HS> 
HS> Your help and support are highly appreciate.
HS> 
HS> Regards,
HS> 
HS> Halim
HS> 
HS> 

[...]

HS>   --------------------------------------------------------------------
HS> 
HS> The following libraries have been found:
HS>   BLAS_LIBS=-lcomplib.sgimath
HS>   LAPACK_LIBS=../flib/lapack.a
HS>   FFT_LIBS=
HS>   MPI_LIBS=-lmpi
HS> Parallel environment detected successfully.
HS> Configured for compilation of parallel executables.
HS> configure: success

ok. looking normal up to here...

HS> espresso.3-2> gmake all
HS> gmake[1]: Leaving directory `/h2/home/espresso-3.2/iotk'
HS> ( cd Modules ; if test "gmake" = "" ; then make  TLDEPS= all ; \
HS> else gmake  TLDEPS= all ; fi )
HS> gmake[1]: Entering directory `/h2/home/espresso-3.2/Modules'
HS> f90 -mips4 -64 -O2 -r10000 -r8 -ftpp -macro_expand -D__COMPLIB -D__ORIGIN -D__FFTW -D__USE_INTERNAL_FFTW -D__MPI -D__PARA -I../include  -I./  -I../Modules  -I../iotk/src -I../PW  -I../PH  -I../CPV -c io_global.f90


HS>  This product's license is for 2 CPU's; Your system has 7 CPU's


hmmmmmm.... looks like you need to pay SGI some more money. ;-)
but that should apply only at run-time.

HS> 
HS> MODULE bfgs_module
HS>        ^
HS> f90-855 f90: ERROR BFGS_MODULE, File = bfgs_module.f90, Line = 9, Column = 8
HS>   The compiler has detected errors in module "BFGS_MODULE".  No module information file will be created for this module.
HS> 
HS>           IF ( ( grad(:) .dot. step(:) ) > 0.D0 ) THEN
HS>                          ^
HS> f90-318 f90: ERROR GDIIS_STEP, File = bfgs_module.f90, Line = 464, Column = 26
HS>   The operator "dot" has not been declared as a user defined operator.

ok. this means that either the sgi compiler is not sufficiently
fortran 95 compliant or, that the prerequisite module 
basic_algebra_routines.f90 has not been compiled correctly.

please do a 'gmake clean ; gmake all' to make sure that you
are not continuing from a previous broken compile.
please also make sure that Modules/make.depend
contains the line:

bfgs_module.o : basic_algebra_routines.o

and if that does not help, i'd try to change

F90     = f90 
MPIF90  = f90
LD      = f90

to

F90     = f95
MPIF90  = f95
LD      = f95

in make.sys


axel.

HS> 
HS>              step(:) = - ( inv_hess(:,:) .times. grad(:) )
HS>                                          ^
HS> f90-318 f90: ERROR GDIIS_STEP, File = bfgs_module.f90, Line = 469, Column = 42
HS> 
HS> f90: MIPSpro Fortran 90 Version 7.3  (f52) Mon Jan  8, 2007  11:53:12
HS> f90: 1008 source lines
HS> f90: 3 Error(s), 0 Warning(s), 0 Other message(s), 0 ANSI(s)
HS> cf90: "explain cf90-message number" gives more information about each message
HS> gmake[1]: *** [bfgs_module.o] Error 2
HS> gmake[1]: Leaving directory `/h2/home/espresso-3.2/Modules'
HS> gmake: *** [mods] Error 2
HS> 
HS> 
HS> 
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-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.