ABINIT Discussion Forums

Hi,

I'm trying to do some nonlinear response calculation. The test file:
/abinit-6.2.1/tests/tutorespfn/Input/tnlo_2.in
works just fine for me.

But if I deal with my real problem, it always stopped till now in the 5th dataset without an (usable) error message.

So I want to know, if there is any possibility to do only this last dataset. I can change all the get* in ird*, but as I understood there is no ird1den variable which could replace get1den. Is there some workaround for this?

Thanks in advance for your help.

Silvia

we need to know where it stops (output and log) and to get the unusable error message, which always helps. Also, platform, abinit version etc...

Matthieu

Hi,

since output and log file are too big to attach, I try to copy the main information here.

The end of the output file shows no error, just stops writing this:

getshell : finite difference formula of Marzari and Vanderbilt
(see Marzari and Vanderbilt, PRB 56, 12847 (1997), Appendix B)

number of first neighbours : 2
weight : 1411.3440000

number of second neighbours : 6
weight : 282.2688000



This is the end of the log file:

-P-0000 == DATASET 5 ==================================================================
-P-0000
[...]
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.

mkfilename : get1wf/=0, take file _1WF from output of DATASET 4.

mkfilename : getden/=0, take file _DEN from output of DATASET 1.

mkfilename : get1den/=0, take file _DEN from output of DATASET 4.

[...]
getshell : finite difference formula of Marzari and Vanderbilt
(see Marzari and Vanderbilt, PRB 56, 12847 (1997), Appendix B)

number of first neighbours : 2
weight : 1411.3440000

number of second neighbours : 6
weight : 282.2688000
list of nband
isppol, ikpt, nband_k= 1 1 16
isppol, ikpt, nband_k= 1 2 16
[...]
-P-0000 leave_test : synchronization done...
kpgio: loop on k-points done in parallel
-P-0000
-P-0000 leave_new : decision taken to exit ...

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

=== Build Information ===
Version : 6.2.1
Build target : x86_64_linux_intel11.0
Build date : 20100726

=== Compiler Suite ===
C compiler : gnu
CFLAGS : -O3 -mp1 -ip -xW
C++ compiler : gnu11.0
CXXFLAGS : -m64 -g -O2
Fortran compiler : intel11.0
FCFLAGS : -O3 -mp1 -ip -xW
FC_LDFLAGS : -static-libgcc -static-intel

=== Optimizations ===
Debug level : yes
Optimization level : standard
Architecture : unknown_unknown

=== MPI ===
Parallel build : yes
Parallel I/O : no

=== Linear algebra ===
Library flavor : @linalg_flavor@
Use ScaLAPACK : yes

=== Plug-ins ===
BigDFT : yes
ETSF I/O : yes
LibXC : yes
FoX : no
NetCDF : yes
Wannier90 : yes

=== Experimental features ===
Bindings : no
Exports : no
GW double-precision : no
Macroave build : yes

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

Job /licsoft/lsf/6.2/linux2.6-glibc2.3-x86_64/bin/openmpi_wrapper abinit

TID HOST_NAME COMMAND_LINE STATUS TERMINATION_TIME
===== ========== ================ ======================= ===================
00000 p2s086 abinit Exit (1) 08/24/2010 10:50:17
00001 p2s099 abinit Exit (1) 08/24/2010 10:50:17
00002 p2s112 abinit Exit (1) 08/24/2010 10:50:17
00003 p2s117 abinit Exit (1) 08/24/2010 10:50:17
[...]



Hope, this is all the information you need. If not, just ask.

Thanks, Silvia

P.S. And I try to configure my account to get an email notification if some answer comes in... next reply should be more in time...

ird1den is implicit: if a den is needed the dataset will look for it on disk. If you are just running 1 dataset without anything and have not specified get1den then the expected file name is

tnlxi_DS5_1DENxx

or something like that, according to the name you chose in the files file.

If your job finishes with
=== Build Information ===

you probably have an error message before this. Otherwise, you'll have to run abinit from within a debugger (does the input work in sequential?). Once on the machine, either
gdb PATHTOABINIT/abinit
gdb> run < t.files

or if abinit is already running get its process id (pid) and run:
gdb PATHTOABINIT/abinit PID
gdb> cont
...

you should be able to tell where it is stopping (routine, line...) and maybe why. You have no other out/err files for your run?

Matthieu