[Pw_forum] Compile pwscf on HP Unix

[Axel Kohlmeyer]

On Wed, 21 May 2008, Yu Xie wrote:

YX> Dear PWSCF users,


dear yu,

without looking much into details i have three suggestions:
1) you should update to the brand new and much improved version 4.0
2) you should see whether your compiler is up-to-date. that code has
   been compiled successfully by a large number of people with quite
   diverse compilers, so it is likely that your compiler is at fault.
3) you should respect the policy of this mailing list to 
   state your name and affiliation.

cheers,
   axel.

p.s.: they don't call it "HP-SUX" for nothing ... ;-)

YX> 
YX> I'm trying to install the pwscf 3.2.3 on a HP Unix machine. The  
YX> compiler is f90. And I got some problems with compute_fes_grads.F90.  
YX> The error message is like below:
YX> 
YX>          cpp -P -traditional -D__FFTW -D__USE_INTERNAL_FFTW -D__MPI - 
YX> D__PARA -I../include  compute_fes_grads.f90 -o compute_fes_grads.F90
YX>          mpif90 -O -D__FFTW -D__USE_INTERNAL_FFTW -D__MPI -D__PARA - 
YX> I../include  -I./  -I../Modules  -I../iotk/src  -I../PW  -I../PH  -I../ 
YX> CPV -c compute_fes_grads.F90 -o compute_fes_grads.o
YX> /var/tmp//fciBAAa21392.F90
YX>     external subroutine COMPUTE_FES_GRADS
YX>       internal subroutine WRITE_RESTART
YX>       internal function INTERRUPT_RUN
YX> Error 1055 : In program unit COMPUTE_FES_GRADS variable STARTINGPOT  
YX> has not been given a type
YX> Error 1055 : In program unit COMPUTE_FES_GRADS variable STARTINGWFC  
YX> has not been given a type
YX>     external subroutine METADYN
YX>       internal subroutine FREE_ENERGY_GRAD
YX>       internal subroutine MOVE_TO_TARGET
YX>    dirname = TRIM( tmp_dir ) // TRIM( prefix ) // '.save'
YX>              ^
YX> Warning 441 at (502:compute_fes_grads.F90) : Character string  
YX> truncated to length 256 on assignment
YX>     external subroutine RESET_INIT_MAG
YX>     external subroutine ELECTRONIC_SCF
YX> 
YX> 2 Errors
YX> f90: error 213: Errors detected.
YX> *** Error exit code 1
YX> 
YX> Stop.
YX> *** Error exit code 1
YX> 
YX> Stop.
YX> 
YX> How can I correct this error?
YX> 
YX> Thanks very much!
YX> 
YX> With mu best regards,
YX> 
YX> Yu
YX> _______________________________________________
YX> Pw_forum mailing list
YX> Pw_forum at pwscf.org
YX> http://www.democritos.it/mailman/listinfo/pw_forum
YX> 

-- 
=======================================================================
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.