The ABINIT Users Mailing List ( CLOSED )

[Michel Côté <michel.cote@umontreal.ca>]

Hello,

Actually, you are running with one k-point so there is no need to
parallelize the run. Abinit usually parallelize with k-points but you can
use the variable wfoptalg to parallelize on the bands but this is a advanced
procedure and it is not clear you will gain in time. Best to avoid it for
now if you are new to abinit.

The best is to try to run in serial mode to see if the error is reproduced
but I think not and it will take the same amount of time.

Michel
-- 
***************************************************************
  Michel Cote                          tel: +1 (514) 343-5628
  Professeur adjoint                   fax: +1 (514) 343-2071
  Département de physique
  Université de Montréal
  C.P. 6128, succ. Centre-ville
  Montréal (Québec) H3C 3J7          Michel.Cote@umontreal.ca
  Canada                   www.phys.umontreal.ca/~michel_cote
***************************************************************

Le 23/02/05 05:14, « hansen.torben@nims.go.jp » <hansen.torben@nims.go.jp> a
écrit :

> I'm trying to relax a c60 molecule but receive the following error just when
> starting the second Broyden Step. What I'm I doing wrong?
> 
>  KCHF141R argument 0.0000000000000000E+000 for dlog/dlog10 is 0 or less.
>  0x000000010000982c  hf_err+0x5bc
>  0x00000001000a71f0  ppc_err+0xa8
>  0x00000001000a7390  ._hf_dlog+0x168
>  0x000000010050db44  findmin+0x43c
>  0x0000000100627620  brdene+0x624
>  0x0000000100621f48  brdmin+0x5fcc
>  0x0000000100440fd4  gstate+0x10708
>  0x00000001001a1bb0  driver+0x159fc
>  0x000000010000345c  abinit+0x2fb4
>  0x00000001000002d4  __start+0x94
> ERROR: 0032-184 MPI was not finalized  in routine unknown, task 0
> 
> I'm using the following input file with the 6c.pspnc pseudopotentials
> 
> ionmov  3
> ntime   50
> tolmxf  5.0d-4 
> acell 17 17 17
> ntypat 1
> znucl 6
> natom 60
> typat 60*1
> xcart
>         1.2872426793025e+01 1.3342657151213e+01 9.8228082936974e+00
>         1.5012775572828e+01 9.8795000777130e+00 8.5000000000000e+00
>         1.2872426793025e+01 1.3342657151213e+01 7.1771917063026e+00
>         1.4195235086723e+01 1.1202308371410e+01 1.0640348779803e+01
>         1.4195235086723e+01 1.1202308371410e+01 6.3596512201974e+00
>         1.0640348779803e+01 1.4195235086723e+01 1.1202308371410e+01
>         6.3596512201974e+00 1.4195235086723e+01 1.1202308371410e+01
>         8.5000000000000e+00 1.5012775572828e+01 9.8795000777130e+00
>         9.8228082936974e+00 1.2872426793025e+01 1.3342657151213e+01
>         7.1771917063026e+00 1.2872426793025e+01 1.3342657151213e+01
>         4.1275732069747e+00 1.3342657151213e+01 9.8228082936974e+00
>         1.9872244271720e+00 9.8795000777130e+00 8.5000000000000e+00
>         4.1275732069747e+00 1.3342657151213e+01 7.1771917063026e+00
>         2.8047649132773e+00 1.1202308371410e+01 1.0640348779803e+01
>         2.8047649132773e+00 1.1202308371410e+01 6.3596512201974e+00
>         1.9872244271720e+00 7.1204999222870e+00 8.5000000000000e+00
>         4.1275732069747e+00 3.6573428487870e+00 9.8228082936974e+00
>         4.1275732069747e+00 3.6573428487870e+00 7.1771917063026e+00
>         2.8047649132773e+00 5.7976916285896e+00 1.0640348779803e+01
>         2.8047649132773e+00 5.7976916285896e+00 6.3596512201974e+00
>         6.3596512201974e+00 2.8047649132773e+00 1.1202308371410e+01
>         1.0640348779803e+01 2.8047649132773e+00 1.1202308371410e+01
>         8.5000000000000e+00 1.9872244271720e+00 9.8795000777130e+00
>         9.8228082936974e+00 4.1275732069747e+00 1.3342657151213e+01
>         7.1771917063026e+00 4.1275732069747e+00 1.3342657151213e+01
>         1.5012775572828e+01 7.1204999222870e+00 8.5000000000000e+00
>         1.2872426793025e+01 3.6573428487870e+00 9.8228082936974e+00
>         1.2872426793025e+01 3.6573428487870e+00 7.1771917063026e+00
>         1.4195235086723e+01 5.7976916285896e+00 1.0640348779803e+01
>         1.4195235086723e+01 5.7976916285896e+00 6.3596512201974e+00
>         1.0640348779803e+01 1.4195235086723e+01 5.7976916285896e+00
>         8.5000000000000e+00 1.5012775572828e+01 7.1204999222870e+00
>         6.3596512201974e+00 1.4195235086723e+01 5.7976916285896e+00
>         9.8228082936974e+00 1.2872426793025e+01 3.6573428487870e+00
>         7.1771917063026e+00 1.2872426793025e+01 3.6573428487870e+00
>         6.3596512201974e+00 2.8047649132773e+00 5.7976916285896e+00
>         8.5000000000000e+00 1.9872244271720e+00 7.1204999222870e+00
>         1.0640348779803e+01 2.8047649132773e+00 5.7976916285896e+00
>         9.8228082936974e+00 4.1275732069747e+00 3.6573428487870e+00
>         7.1771917063026e+00 4.1275732069747e+00 3.6573428487870e+00
>         1.3342657151213e+01 9.8228082936974e+00 1.2872426793025e+01
>         1.1202308371410e+01 1.0640348779803e+01 1.4195235086723e+01
>         1.1202308371410e+01 6.3596512201974e+00 1.4195235086723e+01
>         1.3342657151213e+01 7.1771917063026e+00 1.2872426793025e+01
>         9.8795000777130e+00 8.5000000000000e+00 1.5012775572828e+01
>         5.7976916285896e+00 1.0640348779803e+01 1.4195235086723e+01
>         3.6573428487870e+00 9.8228082936974e+00 1.2872426793025e+01
>         3.6573428487870e+00 7.1771917063026e+00 1.2872426793025e+01
>         5.7976916285896e+00 6.3596512201974e+00 1.4195235086723e+01
>         7.1204999222870e+00 8.5000000000000e+00 1.5012775572828e+01
>         1.3342657151213e+01 9.8228082936974e+00 4.1275732069747e+00
>         1.3342657151213e+01 7.1771917063026e+00 4.1275732069747e+00
>         1.1202308371410e+01 1.0640348779803e+01 2.8047649132773e+00
>         1.1202308371410e+01 6.3596512201974e+00 2.8047649132773e+00
>         9.8795000777130e+00 8.5000000000000e+00 1.9872244271720e+00
>         3.6573428487870e+00 9.8228082936974e+00 4.1275732069747e+00
>         3.6573428487870e+00 7.1771917063026e+00 4.1275732069747e+00
>         5.7976916285896e+00 1.0640348779803e+01 2.8047649132773e+00
>         5.7976916285896e+00 6.3596512201974e+00 2.8047649132773e+00
>         7.1204999222870e+00 8.5000000000000e+00 1.9872244271720e+00
> 
> ecut 10.0
> nkpt 1
> nstep 30
> toldfe 1.0d-8
> diemac 1.0
> diemix 0.5
> 
> 
> The program is compiled with the makefile_macros
> 
> # makefile_macro for Hitachi SR11000
> # Machine type
> MACHINE=sr8k
> # Fortran optimized compilation
> FC=mpif90_r  #parallel
> #FC=f90  #serial
> FFLAGS= -w -O4 -pvfunc=3 -rdma -pvec -parallel=3 -64 -nolimit 
> -loopdiag\(cont)
>  -pvdiag -pardiag=2 "-W0,'OPT(ROUGHPOW(1))'" "-W0,'FORM(FREE)'"
> FFLAGS_LIBS= -w -O4 -pvec -pvfunc=3 -rdma -parallel=3 -64 -nolimit\(cont)
>  -loopdiag -pvdiag -pardiag=2 "-W0,'OPT(ROUGHPOW(1))'" 
> "-W0,'FORM(FIXED(80))'"
> FLINK= -parallel -64 "-Wl,'-bloadmap:loadmap'"
> AR_COMMAND= ar -X64
> # C preprocessor, used to preprocess the fortran source.
> CPP=/usr/ccs/lib/cpp
> CPP_FLAGS=-P
> # C optimized compilation.
> CC=mpcc_r  #parallel
> #CC=cc  #serial
> CFLAGS=-O3 -q64 -qstrict #This is probably wrong but there is no error
> messager
> # Location of perl . Used to generate the script fldiff, in 
> ~ABINIT/Utilities
> .
> PERL=/bin/perl
> ####################################################################
> # For the parallel version
> FFLAGS_PAR=$(FFLAGS) -I/usr/mpi/include/mpif.h
> # Location of the MPI library
> LIBS_PAR=$(LIBS) -L/usr/mpi/lib/lib64 -lmpi
> # This is a last line in makefile_macros ----------
> 
>