Greetings
I've been trying to use cut3d for a system with 48 atoms. It proceeds without issues until reading out the last atom, and it crashes with the following message:
"forrtl: severe (67): input statement requires too much data, unit 19, file /Users/ouo2224/abinit/tatb/eos/e.1/tatbo_VHA"
Is there any way around this?
Thank You
Oscar
Cut3d for large systems
Moderators: MMNSchmitt, gonze
Re: Cut3d for large systems
Need a bit more information about what you are actually doing and asking cut3d to do. The VHA file may be corrupted, incomplete, who knows. Give us some platform details, abinit version and so on, and the cut3d commands you are using.
Matthieu
Matthieu
Matthieu Verstraete
University of Liege, Belgium
University of Liege, Belgium
Re: Cut3d for large systems
Hi
Thank you for your kind reply. I have tired this with the density file also, same result. I've used the intel processor Mac G5 system;
_____________________________________________________________________________________________________
=== Build Information ===
Version : 5.8.3
Build target : i386_darwin9.7.0_intel10.1
Build date : 20090710
=== Compiler Suite ===
C compiler : gnu
CFLAGS : -g -O2
C++ compiler : gnu4.0
CXXFLAGS : -g -O2
Fortran compiler : intel10.1
FCFLAGS : -g -extend_source -vec-report0
FC_LDFLAGS : -i-static -static-libcxa
=== Optimizations ===
Debug level : symbols
Optimization level : standard
Architecture : _
=== MPI ===
Parallel build : yes
Parallel I/O : no
MPI CPPFLAGS : -DMPI=1 -DMPI1=1
=== Linear algebra ===
Library type : abinit
Use ScaLAPACK : no
_____________________________________________________________________
I have also tried the version in an Intel(suse) system, with exactly same output message.
The system has 96 electrons (48 Atoms) and P1 symmetry.
I'm using the "read formatted data option" (1).
When I try to read a single band/kpoint from a wavefunction. I can generate the coordinate system.
Oscar
Thank you for your kind reply. I have tired this with the density file also, same result. I've used the intel processor Mac G5 system;
_____________________________________________________________________________________________________
=== Build Information ===
Version : 5.8.3
Build target : i386_darwin9.7.0_intel10.1
Build date : 20090710
=== Compiler Suite ===
C compiler : gnu
CFLAGS : -g -O2
C++ compiler : gnu4.0
CXXFLAGS : -g -O2
Fortran compiler : intel10.1
FCFLAGS : -g -extend_source -vec-report0
FC_LDFLAGS : -i-static -static-libcxa
=== Optimizations ===
Debug level : symbols
Optimization level : standard
Architecture : _
=== MPI ===
Parallel build : yes
Parallel I/O : no
MPI CPPFLAGS : -DMPI=1 -DMPI1=1
=== Linear algebra ===
Library type : abinit
Use ScaLAPACK : no
_____________________________________________________________________
I have also tried the version in an Intel(suse) system, with exactly same output message.
The system has 96 electrons (48 Atoms) and P1 symmetry.
I'm using the "read formatted data option" (1).
When I try to read a single band/kpoint from a wavefunction. I can generate the coordinate system.
Oscar
-
- Posts: 138
- Joined: Sat Aug 15, 2009 12:45 am
Re: Cut3d for large systems
Hello,
The potential, wavefunction an density files are saved in a binary format. You have to use the option read unformatted binary header + 3d data and not formatted data.
David
The potential, wavefunction an density files are saved in a binary format. You have to use the option read unformatted binary header + 3d data and not formatted data.
David
Re: Cut3d for large systems
Hi Ouojeda,
Have you solved this problem? I think I meet the same problem with you now, can not transfer POT file, if you solved, can you tell me how you make this?
Jiabo
Have you solved this problem? I think I meet the same problem with you now, can not transfer POT file, if you solved, can you tell me how you make this?
Jiabo