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problem with lam-mpi and ifort
Posted: Mon Oct 25, 2004 1:06 pm
by admin
alternatively to switching back to an old ifc version, you could choose ZPOTRF
from a different LAPACK package:
usually, the package delivered with vasp (lapack_double.o in vasp.4.lib) works fine,
but depending on your installation, you might also try a version
like mkl-lapack,...
problem with lam-mpi and ifort
Posted: Mon Oct 25, 2004 8:32 pm
by ata
I also have this problem. I compiled the program using ifort (ifort-8.1) and when I run it in parallel mode I get the following message:
running on 4 nodes
distr: one band on 1 nodes, 4 groups
vasp.4.6.21 23Feb03 complex
POSCAR found : 2 types and 17 ions
-----------------------------------------------------------------------------
| |
| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): |
| |
| You have a (more or less) 'large supercell' and for larger cells |
| it might be more efficient to use real space projection operators |
| So try LREAL=.TRUE. in the INCAR file. |
| Mind: If you want to do an extremely accurate calculations keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.) |
| |
-----------------------------------------------------------------------------
LDA part: xc-table for Ceperly-Alder, standard interpolation
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... 1
reading WAVECAR
WARNING: random wavefunctions but no delay for mixing, default for NELMDL
LAPACK: Routine ZPOTRF failed! 7
LAPACK: Routine ZPOTRF failed! 7
LAPACK: Routine ZPOTRF failed! 7
LAPACK: Routine ZPOTRF failed! 7
The point is that I have used both atlas optimized part of lapack and lapack_double.o in vasp.4.lib and it didn't disappear and it is very hard for me to get access to ifc7.1 do you have anty suggestion please?
problem with lam-mpi and ifort
Posted: Fri Nov 05, 2004 7:47 pm
by Anonymous
add the following to your ./vasp.4.6/makefile.linux_ifc_P4 file:
mpi.o : mpi.F
$(CPP)
$(FC) -FR -lowercase -O0 -c $*$(SUFFIX)
it seems to work if mpi gets compiled with less optimization
problem with lam-mpi and ifort
Posted: Tue Mar 08, 2005 2:16 am
by masato
Above reply by Anonymous helped a lot. Thanks.
problem with lam-mpi and ifort
Posted: Thu Mar 31, 2005 3:21 pm
by Tony
[blockquote][/blockquote] [quote="admin"]alternatively to switching back to an old ifc version, you could choose ZPOTRF
from a different LAPACK package:
usually, the package delivered with vasp (lapack_double.o in vasp.4.lib) works fine,
but depending on your installation, you might also try a version
like mkl-lapack,...[/quote]