The ABINIT Users Mailing List ( CLOSED )

["Chun Li" <lichun@nuaa.edu.cn>]

Dear abinit users,

Has anyone here ever experienced such problem? I am very confused about that, 
and eager to receive your advice. Thanks again.

Happy weekend!

Chun Li

----- Original Message ----- 
From: "Chun Li" <lichun@nuaa.edu.cn>
To: <forum@abinit.org>
Sent: Thursday, November 10, 2005 9:08 PM
Subject: [abinit-forum] successful compilation, but failing calculation?


> Dear abinit users,
> 
> I compiled parallel abinit-4.6.5 on the linux cluster. The abinip was made 
> successfully. The following is the makefile_macros file I used:
> 
> ####################################################################
> # For the sequential version
> 
> # Machine type
> MACHINE=P6
> # Fortran optimized compilation
> #FC=/opt/intel/compiler50/ia32/bin/ifc # first time of the compilation of 
> abinip, use this.
> FC=/opt/mpich/intel/bin/mpif90   # After the failure of compilation, use 
> this.
> FFLAGS=-FR -O3 -w -cl,../Machine_dept_files/Intel_P6/my_work.pcl
> FFLAGS_LIBS= -O3 -w
> 
> # C preprocessor, used to preprocess the fortran source.
> CPP=/usr/bin/cpp
> CPP_FLAGS=-P -traditional -D__IFC
> # The cpp directive CHGSTDIO changes the standard I/O definition
> # Uncomment the next line for this to happen.
> #CPP_FLAGS=-P -DCHGSTDIO
> 
> # C optimized compilation.
> CC=/usr/bin/cc
> CFLAGS=-O
> 
> # Location of perl . Used to generate the script fldiff, in 
> ~ABINIT/Utilities .
> PERL=/usr/bin/perl
> 
> # List of machine-dependent routines
> MACHINE_DEP_C_SEQ_SUBS_LIST=etime.o
> 
> ####################################################################
> # For the parallel version : MPICH / MYRINET
> 
> # Compiler flags and definitions
> FFLAGS_PAR= $(FFLAGS) -I /opt/mpich/intel/include
> 
> # List of machine-dependent routines
> MACHINE_DEP_C_PAR_SUBS_LIST=etime.par
> 
> # Location of the MPI library
> MPI_A=/opt/mpich/intel/lib/libmpich.a
> # Include blas, lapack, and any other libraries here
> LIBS_PAR=$(LIBS) $(MPI_A)
> 
> # This is a last line in makefile_macros ----------
> 
> But when I tried to submit my tasks on the cluster with multi-processors 
> (The calculations run smoothly when I tried using single-processor.), the 
> calculation always stops at the beginning with the following messages in 
> the end of the log file:
> 
> ITER STEP NUMBER     1
> vtorho : nnsclo_now=  2, note that nnsclo,dbl_nnsclo,istep=  0 0  1
> -P-0000  leave_test : synchronization done...
> vtorho: loop on k-points and spins done in parallel
> 
> Is this the compilation problem or other problems? Hope anyone here with 
> experiences can give me some advice. Thanks a lot.
> 
> Best regards.
> 
> Chun Li
> 
> 
>