Dear Axel,<br><br>Thank you for your reply and for the advices that you gave me, I would like to say that I checked all what you said me, <br>I checked Modules/make.depend<br>contains the line:<br><br>bfgs_module.o : basic_algebra_routines.o and it exists<br><br>But infortunately I don't have f95, I have just f90, and the problem is still the same, I could not run with success the code, is there please other way in order to solve this problem,<br><br>Thank you in advances for your help.<br><br>Regards,<br><br>Halim<br><br><b><i>Axel Kohlmeyer <akohlmey@cmm.chem.upenn.edu></i></b> a écrit :<blockquote class="replbq" style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"> On Tue, 9 Jan 2007, halim said wrote:<br><br>HS> Dear Axel and Paolo,<br>HS> <br>HS> I am compiling espress-3.2 code in SGI origin machine, when I am taping <br><br>be prepared to suffer. SGI origins have inflicted a lot of<br>pain on me at
times. good thing, they are more or less <br>obsolete these days...<br><br>HS> ./configure<br>HS> <br>HS> every thing is fine.<br><br>configure does next to no consistency checking on the fortran<br>side, so a completed configure does not have much meaning<br>except that it is required. simply using and adapting <br>an existing make.sys template is no longer sufficient.<br><br>HS> but when I am taping gmake all,<br>HS> <br>HS> there are some errors appear, how to deal with this problem in order<br>HS> to success for compiling the code.<br>HS> <br>HS> Below I am attaching configure and the errors which appeared after gmake<br>HS> <br>HS> Your help and support are highly appreciate.<br>HS> <br>HS> Regards,<br>HS> <br>HS> Halim<br>HS> <br>HS> <br><br>[...]<br><br>HS> --------------------------------------------------------------------<br>HS> <br>HS> The following libraries have been found:<br>HS>
BLAS_LIBS=-lcomplib.sgimath<br>HS> LAPACK_LIBS=../flib/lapack.a<br>HS> FFT_LIBS=<br>HS> MPI_LIBS=-lmpi<br>HS> Parallel environment detected successfully.<br>HS> Configured for compilation of parallel executables.<br>HS> configure: success<br><br>ok. looking normal up to here...<br><br>HS> espresso.3-2> gmake all<br>HS> gmake[1]: Leaving directory `/h2/home/espresso-3.2/iotk'<br>HS> ( cd Modules ; if test "gmake" = "" ; then make TLDEPS= all ; \<br>HS> else gmake TLDEPS= all ; fi )<br>HS> gmake[1]: Entering directory `/h2/home/espresso-3.2/Modules'<br>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<br><br><br>HS> This product's license is for 2 CPU's; Your system has 7 CPU's<br><br><br>hmmmmmm.... looks like you need to pay SGI some more money. ;-)<br>but
that should apply only at run-time.<br><br>HS> <br>HS> MODULE bfgs_module<br>HS> ^<br>HS> f90-855 f90: ERROR BFGS_MODULE, File = bfgs_module.f90, Line = 9, Column = 8<br>HS> The compiler has detected errors in module "BFGS_MODULE". No module information file will be created for this module.<br>HS> <br>HS> IF ( ( grad(:) .dot. step(:) ) > 0.D0 ) THEN<br>HS> ^<br>HS> f90-318 f90: ERROR GDIIS_STEP, File = bfgs_module.f90, Line = 464, Column = 26<br>HS> The operator "dot" has not been declared as a user defined operator.<br><br>ok. this means that either the sgi compiler is not sufficiently<br>fortran 95 compliant or, that the prerequisite module <br>basic_algebra_routines.f90 has not been compiled correctly.<br><br>please do a 'gmake clean ; gmake all' to make sure that you<br>are not continuing from a previous broken compile.<br>please also make sure that Modules/make.depend<br>contains the
line:<br><br>bfgs_module.o : basic_algebra_routines.o<br><br>and if that does not help, i'd try to change<br><br>F90 = f90 <br>MPIF90 = f90<br>LD = f90<br><br>to<br><br>F90 = f95<br>MPIF90 = f95<br>LD = f95<br><br>in make.sys<br><br><br>axel.<br><br>HS> <br>HS> step(:) = - ( inv_hess(:,:) .times. grad(:) )<br>HS> ^<br>HS> f90-318 f90: ERROR GDIIS_STEP, File = bfgs_module.f90, Line = 469, Column = 42<br>HS> <br>HS> f90: MIPSpro Fortran 90 Version 7.3 (f52) Mon Jan 8, 2007 11:53:12<br>HS> f90: 1008 source lines<br>HS> f90: 3 Error(s), 0 Warning(s), 0 Other message(s), 0 ANSI(s)<br>HS> cf90: "explain cf90-message number" gives more information about each message<br>HS> gmake[1]: *** [bfgs_module.o] Error 2<br>HS> gmake[1]: Leaving directory `/h2/home/espresso-3.2/Modules'<br>HS> gmake: *** [mods] Error 2<br>HS> <br>HS> <br>HS> <br>HS>
__________________________________________________<br>HS> Do You Yahoo!?<br>HS> En finir avec le spam? Yahoo! Mail vous offre la meilleure protection possible contre les messages non sollicités <br>HS> http://mail.yahoo.fr Yahoo! Mail <br><br>-- <br>=======================================================================<br>Axel Kohlmeyer akohlmey@cmm.chem.upenn.edu http://www.cmm.upenn.edu<br> Center for Molecular Modeling -- University of Pennsylvania<br>Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323<br>tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425<br>=======================================================================<br>If you make something idiot-proof, the universe creates a better idiot.<br><br>_______________________________________________<br>Pw_forum mailing
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