[Pw_forum] Error in running the pwcond.x

[pankaj sahota]

Hi

while looking at the problem of pwcond.x , I found the the calculation runs
for ifospin=1 but it shows this error for ifspin=2. I also tried with the
provided examples. I got the following output of example12 of
espresso-4.3.2. I just want to know that to find the transmission of down
spin states, do i have some other tag or it this iofspin=2.


/home/sellmyer/sahota/softwares/espresso-4.3.2/examples/example12 : starting

This example shows how to use pw.x and pwcond.x to calculate the
complex bands and the transmission coefficient of an open quantum
system.

  executables directory: /home/sellmyer/sahota/softwares/espresso-4.3.2/bin
  pseudo directory:
/home/sellmyer/sahota/softwares/espresso-4.3.2/pseudo
  temporary directory:   /home/sellmyer/sahota/tmp
  checking that needed directories and files exist... done

  running pw.x as:
/home/sellmyer/sahota/softwares/espresso-4.3.2/bin/pw.x
  running pwcond.x as:
/home/sellmyer/sahota/softwares/espresso-4.3.2/bin/pwcond.x

  cleaning /home/sellmyer/sahota/tmp... done
  running the scf calculation for Al... done
  running pwcond.x to calculate the complex bands of Al... done
  running the scf calculation for Al monatomic wire... done
  running pwcond.x to calculate the complex bands of Al wire... done
  running the scf calculation for Ni bulk... done
  running pwcond.x to calculate the complex bands of Ni... done
  running the scf calculation for Al monatomic wire... done
  running the scf calculation for Al wire with H impurity... done
  running pwcond.x to calculate transmission of a perfect Al wire
...########################################################################################################################
# FROM IOTK LIBRARY, VERSION 1.2.0
# UNRECOVERABLE ERROR (ierr=1)
# ERROR IN: iotk_scan_dat_aux (iotk_dat+REAL2_0.f90:1403)
# CVS Revision: 1.27
# ERROR IN: iotk_scan_dat (iotk_dat+REAL2_0.f90:1582)
# CVS Revision: 1.27
# Error reading data
name=z.1
rkind=8
rlen=-1
########################################################################################################################
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 1.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------
Error condition encountered during test: exit status = 1
Aborting


On Mon, Apr 9, 2012 at 11:06 AM, pankaj sahota <pankajsahota at gmail.com>wrote:

> Hi,
>
> I am running the transport calculation of carbon chains. I am gettig the
> following error with espresso-4.3.2:
>
> ########################################################################################################################
> # FROM IOTK LIBRARY, VERSION 1.2.0
> # UNRECOVERABLE ERROR (ierr=1)
> # ERROR IN: iotk_scan_dat_aux (iotk_dat+REAL2_0.f90:1403)
> # CVS Revision: 1.27
> # ERROR IN: iotk_scan_dat (iotk_dat+REAL2_0.f90:1582)
> # CVS Revision: 1.27
> # Error reading data
> name=z.1
> rkind=8
> rlen=-1
>
> ########################################################################################################################
> --------------------------------------------------------------------------
> MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
> with errorcode 1.
>
> NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
> You may or may not see output from other processes, depending on
> exactly when Open MPI kills them.
> --------------------------------------------------------------------------
> --------------------------------------------------------------------------
> mpiexec has exited due to process rank 0 with PID 23750 on
> node c2411.tusker.hcc.unl.edu exiting improperly. There are two reasons
> this could occur:
>
> 1. this process did not call "init" before exiting, but others in
> the job did. This can cause a job to hang indefinitely while it waits
> for all processes to call "init". By rule, if one process calls "init",
> then ALL processes must call "init" prior to termination.
>
> 2. this process called "init", but exited without calling "finalize".
> By rule, all processes that call "init" MUST call "finalize" prior to
> exiting or it will be considered an "abnormal termination"
>
> This may have caused other processes in the application to be
> terminated by signals sent by mpiexec (as reported here).
>
>
> But I the program runs perfectly fine with espresso-4.2.
>
> Please help me to resolve the problem.
> Thanks in advance.
> Pankaj.
>
> --
> Pankaj Kumar
> DST Project Fellow(Ph.D.)
> Department of Physics
> The LNM IIT Jaipur
> Mob. No. +91 9736694726
>
>
>


-- 
Pankaj Kumar
DST Project Fellow(Ph.D.)
Department of Physics
The LNM IIT Jaipur
Mob. No. +91 9736694726
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