Discussion:
pw.x error reading namelist ions
(too old to reply)
Vishal Gupta
2015-06-09 16:41:51 UTC
Permalink
Hi,
I am trying to run an input file from QE on High Performance Cluster but it
gives the following error :-
*Error in routine read_namelists (1):*
*reading namelist ions*

Input :-
&CONTROL
calculation = 'relax' ,
pseudo_dir = '/home/vishalgupta/GB' ,
prefix = 'Ni_exc1' ,
/
&SYSTEM
ibrav = 2,
celldm(1) = 3.52,
nat = 47,
ntyp = 1,
ecutwfc = 20 ,
/
&ELECTRONS
mixing_beta = 0.7 ,
diagonalization = 'cg' ,
/
ATOMIC_SPECIES
Ni 58.69340 Ni.pz-hgh.UPF
ATOMIC_POSITIONS alat
Ni 14.934095219 4.978031740 10.000000000
...
K_POINTS automatic
6 6 6 0 0 0

Output :-
MPI_ABORT was invoked on rank 1 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.
Parallel version (MPI), running on 20 processors
R & G space division: proc/nbgrp/npool/nimage = 20
Reading input from a.in
Error in routine read_namelists (1):
reading namelist ions

THANK YOU
Vishal Gupta
B.Tech. 2nd year Mechanical
Indian Institute of Technology Ropar
Rupnagar (140001), Punjab, India.
Email :- ***@iitrpr.ac.in
Ari P Seitsonen
2015-06-09 16:55:42 UTC
Permalink
Dear Vishal Gupta,

Isn't it obvious: The namelist '&ions' is indeed not present in your
input; this is required, even if being empty, when doing "calculation =
'relax'".

Greetings from Paris,

apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / ***@iki.fi / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
Hi,I am trying to run an input file from QE on High Performance Cluster but it gives the following error :-
reading namelist ions
Input :-
&CONTROL
                 calculation = 'relax' ,
                  pseudo_dir = '/home/vishalgupta/GB' ,
                      prefix = 'Ni_exc1' ,
 /
 &SYSTEM
                       ibrav = 2,
                   celldm(1) = 3.52,
                         nat = 47,
                        ntyp = 1,
                     ecutwfc = 20 ,
 /
 &ELECTRONS
                 mixing_beta = 0.7 ,
             diagonalization = 'cg' ,
 /
ATOMIC_SPECIES
   Ni   58.69340  Ni.pz-hgh.UPF 
ATOMIC_POSITIONS alat 
   Ni     14.934095219    4.978031740   10.000000000   
... 
K_POINTS automatic 
  6 6 6   0 0 0 
Output :-
MPI_ABORT was invoked on rank 1 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.
Parallel version (MPI), running on    20 processors
 R & G space division:  proc/nbgrp/npool/nimage =      20
 Reading input from a.in
      reading namelist ions
THANK YOU
Vishal Gupta
B.Tech. 2nd year Mechanical
Indian Institute of Technology Ropar
Rupnagar (140001), Punjab, India.
ashkan shekaari
2015-06-09 22:16:43 UTC
Permalink
Dear visual
Import the part &ions in your input file as below:
&ions
/

Best Regards
Ashkan Shekaari
Independent Condensed-Matter Researcher / Programmer
Tehran, Iran
Tell: +98 933 459 7122 ; +98 921 346 7384
Website: http://fizx.blogfa.com
Post by Ari P Seitsonen
Dear Vishal Gupta,
Isn't it obvious: The namelist '&ions' is indeed not present in your
input; this is required, even if being empty, when doing "calculation =
'relax'".
Greetings from Paris,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
Hi,I am trying to run an input file from QE on High Performance Cluster
but it gives the following error :-
reading namelist ions
Input :-
&CONTROL
calculation = 'relax' ,
pseudo_dir = '/home/vishalgupta/GB' ,
prefix = 'Ni_exc1' ,
/
&SYSTEM
ibrav = 2,
celldm(1) = 3.52,
nat = 47,
ntyp = 1,
ecutwfc = 20 ,
/
&ELECTRONS
mixing_beta = 0.7 ,
diagonalization = 'cg' ,
/
ATOMIC_SPECIES
Ni 58.69340 Ni.pz-hgh.UPF
ATOMIC_POSITIONS alat
Ni 14.934095219 4.978031740 10.000000000
...
K_POINTS automatic
6 6 6 0 0 0
Output :-
MPI_ABORT was invoked on rank 1 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.
Parallel version (MPI), running on 20 processors
R & G space division: proc/nbgrp/npool/nimage = 20
Reading input from a.in
reading namelist ions
THANK YOU
Vishal Gupta
B.Tech. 2nd year Mechanical
Indian Institute of Technology Ropar
Rupnagar (140001), Punjab, India.
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