[gpaw-users] Re: Ionic convergence
Daniel Torres
d.torres.rangel at gmail.com
Wed Apr 14 21:30:39 CEST 2010
Here the py file again with the error output.
Best regards
Dani
El Tuesday 13 April 2010 14:55:39 escribió:
> Guys!
> the python file attached fails before starting the ionic convergence. Maybe
> you could gimme a hand with that.
> Thanks in advance and best regards
> Dani
-------------- next part --------------
#!/usr/bin/env python
from ase import *
from gpaw import*
from ASE.Utilities.ChadiCohen import CC18_sq3xsq3
a=4.37791919068306512472
bulk = Atoms([
#Atom('Ni',(0.000000000000000000,0.000000000000000000,0.000000000000000000),magmom=1.0),
#Atom('Ni',(0.165932711034498886,0.000000000000000000,0.000000000000000000),magmom=1.0),
#Atom('Ni',(0.331865422068997662,0.000000000000000000,0.000000000000000000),magmom=1.0),
#Atom('Ni',(0.497798133103496465,0.000000000000000000,0.000000000000000000),magmom=1.0),
#Atom('Ni',(0.663730844137995324,0.000000000000000000,0.000000000000000000),magmom=1.0),
#Atom('Ni',(0.829663555172494127,0.000000000000000000,0.000000000000000000),magmom=1.0),
#Atom('Ni',(-0.000000000000000014,0.165932711034498886,0.00000000000000000),magmom=1.0),
#Atom('Ni',(0.165932711034498859,0.165932711034498886,0.000000000000000000),magmom=1.0),
#Atom('Ni',(0.331865422068997606,0.165932711034498886,0.000000000000000000),magmom=1.0),
#Atom('Ni',(0.497798133103496521,0.165932711034498886,0.000000000000000000),magmom=1.0),
#Atom('Ni',(0.663730844137995213,0.165932711034498886,0.000000000000000000),magmom=1.0),
#Atom('Ni',(0.829663555172494016,0.165932711034498886,0.000000000000000000),magmom=1.0),
#Atom('Ni',(-0.000000000000000028,0.331865422068997662,0.00000000000000000),magmom=1.0),
#Atom('Ni',(0.165932711034498859,0.331865422068997662,0.000000000000000000),magmom=1.0),
#Atom('Ni',(0.331865422068997606,0.331865422068997662,0.000000000000000000),magmom=1.0),
#Atom('Ni',(0.497798133103496521,0.331865422068997662,0.000000000000000000),magmom=1.0),
#Atom('Ni',(0.663730844137995213,0.331865422068997662,0.000000000000000000),magmom=1.0),
#Atom('Ni',(0.829663555172494127,0.331865422068997662,0.000000000000000000),magmom=1.0),
#Atom('Ni',(-0.000000000000000028,0.497798133103496521,0.00000000000000000),magmom=1.0),
#Atom('Ni',(0.165932711034498859,0.497798133103496521,0.000000000000000000),magmom=1.0),
#Atom('Ni',(0.331865422068997606,0.497798133103496521,0.000000000000000000),magmom=1.0),
#Atom('Ni',(0.497798133103496410,0.497798133103496521,0.000000000000000000),magmom=1.0),
#Atom('Ni',(0.663730844137995213,0.497798133103496521,0.000000000000000000),magmom=1.0),
#Atom('Ni',(0.829663555172494127,0.497798133103496521,0.000000000000000000),magmom=1.0),
#Atom('Ni',(-0.000000000000000056,0.663730844137995324,0.00000000000000000),magmom=1.0),
#Atom('Ni',(0.165932711034498859,0.663730844137995324,0.000000000000000000),magmom=1.0),
#Atom('Ni',(0.331865422068997606,0.663730844137995324,0.000000000000000000),magmom=1.0),
#Atom('Ni',(0.497798133103496465,0.663730844137995324,0.000000000000000000),magmom=1.0),
#Atom('Ni',(0.663730844137995213,0.663730844137995324,0.000000000000000000),magmom=1.0),
#Atom('Ni',(0.829663555172494016,0.663730844137995324,0.000000000000000000),magmom=1.0),
#Atom('Ni',(0.000000000000000000,0.829663555172494238,0.000000000000000000),magmom=1.0),
#Atom('Ni',(0.165932711034498886,0.829663555172494238,0.000000000000000000),magmom=1.0),
#Atom('Ni',(0.331865422068997606,0.829663555172494238,0.000000000000000000),magmom=1.0),
#Atom('Ni',(0.497798133103496521,0.829663555172494238,0.000000000000000000),magmom=1.0),
#Atom('Ni',(0.663730844137995213,0.829663555172494238,0.000000000000000000),magmom=1.0),
#Atom('Ni',(0.829663555172494127,0.829663555172494238,0.000000000000000000),magmom=1.0),
Atom('Au',(0.0666666666666671, 0.1333333333333328, 0.1250000000000000 ),magmom=0.0),
Atom('Au',(0.2666666666666672, 0.1333333333333328, 0.1250000000000000 ),magmom=0.0),
Atom('Au',(0.4666666666666671, 0.1333333333333328, 0.1250000000000000 ),magmom=0.0),
Atom('Au',(0.6666666666666672, 0.1333333333333328, 0.1250000000000000 ),magmom=0.0),
Atom('Au',(0.8666666666666671, 0.1333333333333328, 0.1250000000000000 ),magmom=0.0),
Atom('Au',(0.0666666666666671, 0.3333333333333328, 0.1250000000000000 ),magmom=0.0),
Atom('Au',(0.2666666666666672, 0.3333333333333328, 0.1250000000000000 ),magmom=0.0),
Atom('Au',(0.4666666666666671, 0.3333333333333328, 0.1250000000000000 ),magmom=0.0),
Atom('Au',(0.6666666666666672, 0.3333333333333328, 0.1250000000000000 ),magmom=0.0),
Atom('Au',(0.8666666666666671, 0.3333333333333328, 0.1250000000000000 ),magmom=0.0),
Atom('Au',(0.0666666666666671, 0.5333333333333329, 0.1250000000000000 ),magmom=0.0),
Atom('Au',(0.2666666666666672, 0.5333333333333329, 0.1250000000000000 ),magmom=0.0),
Atom('Au',(0.4666666666666671, 0.5333333333333329, 0.1250000000000000 ),magmom=0.0),
Atom('Au',(0.6666666666666672, 0.5333333333333329, 0.1250000000000000 ),magmom=0.0),
Atom('Au',(0.8666666666666671, 0.5333333333333329, 0.1250000000000000 ),magmom=0.0),
Atom('Au',(0.0666666666666671, 0.7333333333333328, 0.1250000000000000 ),magmom=0.0),
Atom('Au',(0.2666666666666672, 0.7333333333333328, 0.1250000000000000 ),magmom=0.0),
Atom('Au',(0.4666666666666671, 0.7333333333333328, 0.1250000000000000 ),magmom=0.0),
Atom('Au',(0.6666666666666672, 0.7333333333333328, 0.1250000000000000 ),magmom=0.0),
Atom('Au',(0.8666666666666671, 0.7333333333333328, 0.1250000000000000 ),magmom=0.0),
Atom('Au',(0.0666666666666671, 0.9333333333333328, 0.1250000000000000 ),magmom=0.0),
Atom('Au',(0.2666666666666672, 0.9333333333333328, 0.1250000000000000 ),magmom=0.0),
Atom('Au',(0.4666666666666671, 0.9333333333333328, 0.1250000000000000 ),magmom=0.0),
Atom('Au',(0.6666666666666672, 0.9333333333333328, 0.1250000000000000 ),magmom=0.0),
Atom('Au',(0.8666666666666671, 0.9333333333333328, 0.1250000000000000 ),magmom=0.0),
Atom('Au',(0.1333333333333328, 0.0666666666666671, 0.2500000000000000 ),magmom=0.0),
Atom('Au',(0.3333333333333328, 0.0666666666666671, 0.2500000000000000 ),magmom=0.0),
Atom('Au',(0.5333333333333329, 0.0666666666666671, 0.2500000000000000 ),magmom=0.0),
Atom('Au',(0.7333333333333328, 0.0666666666666671, 0.2500000000000000 ),magmom=0.0),
Atom('Au',(0.9333333333333328, 0.0666666666666671, 0.2500000000000000 ),magmom=0.0),
Atom('Au',(0.1333333333333328, 0.2666666666666672, 0.2500000000000000 ),magmom=0.0),
Atom('Au',(0.3333333333333328, 0.2666666666666672, 0.2500000000000000 ),magmom=0.0),
Atom('Au',(0.5333333333333329, 0.2666666666666672, 0.2500000000000000 ),magmom=0.0),
Atom('Au',(0.7333333333333328, 0.2666666666666672, 0.2500000000000000 ),magmom=0.0),
Atom('Au',(0.9333333333333328, 0.2666666666666672, 0.2500000000000000 ),magmom=0.0),
Atom('Au',(0.1333333333333328, 0.4666666666666671, 0.2500000000000000 ),magmom=0.0),
Atom('Au',(0.3333333333333328, 0.4666666666666671, 0.2500000000000000 ),magmom=0.0),
Atom('Au',(0.5333333333333329, 0.4666666666666671, 0.2500000000000000 ),magmom=0.0),
Atom('Au',(0.7333333333333328, 0.4666666666666671, 0.2500000000000000 ),magmom=0.0),
Atom('Au',(0.9333333333333328, 0.4666666666666671, 0.2500000000000000 ),magmom=0.0),
Atom('Au',(0.1333333333333328, 0.6666666666666672, 0.2500000000000000 ),magmom=0.0),
Atom('Au',(0.3333333333333328, 0.6666666666666672, 0.2500000000000000 ),magmom=0.0),
Atom('Au',(0.5333333333333329, 0.6666666666666672, 0.2500000000000000 ),magmom=0.0),
Atom('Au',(0.7333333333333328, 0.6666666666666672, 0.2500000000000000 ),magmom=0.0),
Atom('Au',(0.9333333333333328, 0.6666666666666672, 0.2500000000000000 ),magmom=0.0),
Atom('Au',(0.1333333333333328, 0.8666666666666671, 0.2500000000000000 ),magmom=0.0),
Atom('Au',(0.3333333333333328, 0.8666666666666671, 0.2500000000000000 ),magmom=0.0),
Atom('Au',(0.5333333333333329, 0.8666666666666671, 0.2500000000000000 ),magmom=0.0),
Atom('Au',(0.7333333333333328, 0.8666666666666671, 0.2500000000000000 ),magmom=0.0),
Atom('Au',(0.9333333333333328, 0.8666666666666671, 0.2500000000000000 ),magmom=0.0)
#Atom('Au',(0.0000000000000000, 0.0000000000000000, 0.3750000000000000 )),
#Atom('Au',(0.2000000000000000, 0.0000000000000000, 0.3750000000000000 )),
#Atom('Au',(0.4000000000000000, 0.0000000000000000, 0.3750000000000000 )),
#Atom('Au',(0.6000000000000000, 0.0000000000000000, 0.3750000000000000 )),
#Atom('Au',(0.8000000000000000, 0.0000000000000000, 0.3750000000000000 )),
#Atom('Au',(0.0000000000000000, 0.2000000000000000, 0.3750000000000000 )),
#Atom('Au',(0.2000000000000000, 0.2000000000000000, 0.3750000000000000 )),
#Atom('Au',(0.4000000000000000, 0.2000000000000000, 0.3750000000000000 )),
#Atom('Au',(0.6000000000000000, 0.2000000000000000, 0.3750000000000000 )),
#Atom('Au',(0.8000000000000000, 0.2000000000000000, 0.3750000000000000 )),
#Atom('Au',(0.0000000000000000, 0.4000000000000000, 0.3750000000000000 )),
#Atom('Au',(0.2000000000000000, 0.4000000000000000, 0.3750000000000000 )),
#Atom('Au',(0.4000000000000000, 0.4000000000000000, 0.3750000000000000 )),
#Atom('Au',(0.6000000000000000, 0.4000000000000000, 0.3750000000000000 )),
#Atom('Au',(0.8000000000000000, 0.4000000000000000, 0.3750000000000000 )),
#Atom('Au',(0.0000000000000000, 0.6000000000000000, 0.3750000000000000 )),
#Atom('Au',(0.2000000000000000, 0.6000000000000000, 0.3750000000000000 )),
#Atom('Au',(0.4000000000000000, 0.6000000000000000, 0.3750000000000000 )),
#Atom('Au',(0.6000000000000000, 0.6000000000000000, 0.3750000000000000 )),
#Atom('Au',(0.8000000000000000, 0.6000000000000000, 0.3750000000000000 )),
#Atom('Au',(0.0000000000000000, 0.8000000000000000, 0.3750000000000000 )),
#Atom('Au',(0.2000000000000000, 0.8000000000000000, 0.3750000000000000 )),
#Atom('Au',(0.4000000000000000, 0.8000000000000000, 0.3750000000000000 )),
#Atom('Au',(0.6000000000000000, 0.8000000000000000, 0.3750000000000000 )),
#Atom('Au',(0.8000000000000000, 0.8000000000000000, 0.3750000000000000 ))
] ,
pbc=(True, True, True),
constraint=FixAtoms(range(-25)) )
bulk.set_cell([( 3.5355339059327373*a, 0.0000000000000000*a, 0.0000000000000000*a ),
( -1.7677669529663684*a, 3.0618621784632793*a, 0.0000000000000000*a ),
( 0.0000000000000000*a, 0.0000000000000000*a, 4.6188002815070925*a)],
scale_atoms=True),
bulk.center(axis=2)
calc = GPAW(nbands= -15 ,
xc='RPBE',
spinpol=True,
# eigensolver='dav',
mixer=MixerSum(0.1, 5, 100.0),
maxiter=120,
kpts=(1,1,1),
h=0.20,
width=0.1,
# usesymm=True,
txt='slab.txt')
bulk.set_calculator(calc)
traj = PickleTrajectory('cell.traj', 'w', bulk)
relax = QuasiNewton(bulk)
relax.attach(traj)
relax.run(fmax=0.01)
energy = bulk.get_potential_energy()
-------------- next part --------------
--------------------------------------------------------------------------
An MPI process has executed an operation involving a call to the
"fork()" system call to create a child process. Open MPI is currently
operating in a condition that could result in memory corruption or
other system errors; your MPI job may hang, crash, or produce silent
data corruption. The use of fork() (or system() or other calls that
create child processes) is strongly discouraged.
The process that invoked fork was:
Local host: n287 (PID 10180)
MPI_COMM_WORLD rank: 3
If you are *absolutely sure* that your application will successfully
and correctly survive a call to fork(), you may disable this warning
by setting the mpi_warn_on_fork MCA parameter to 0.
--------------------------------------------------------------------------
[n287:10170] 23 more processes have sent help message help-mpi-runtime.txt / mpi_init:warn-fork
[n287:10170] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
Traceback (most recent call last):
Traceback (most recent call last):
File "Ni.py", line 151, in ?
Traceback (most recent call last):
File "Ni.py", line 151, in ?
Traceback (most recent call last):
File "Ni.py", line 151, in ?
Traceback (most recent call last):
File "Ni.py", line 151, in ?
Traceback (most recent call last):
File "Ni.py", line 151, in ?
Traceback (most recent call last):
File "Ni.py", line 151, in ?
File "Ni.py", line 151, in ?
relax.run(fmax=0.01)
relax.run(fmax=0.01)
relax.run(fmax=0.01)
relax.run(fmax=0.01)
relax.run(fmax=0.01)
Traceback (most recent call last):
File "Ni.py", line 151, in ?
Traceback (most recent call last):
relax.run(fmax=0.01)
relax.run(fmax=0.01)
Traceback (most recent call last):
File "Ni.py", line 151, in ?
Traceback (most recent call last):
File "Ni.py", line 151, in ?
Traceback (most recent call last):
File "Ni.py", line 151, in ?
Traceback (most recent call last):
File "Ni.py", line 151, in ?
Traceback (most recent call last):
File "Ni.py", line 151, in ?
Traceback (most recent call last):
File "Ni.py", line 151, in ?
Traceback (most recent call last):
File "Ni.py", line 151, in ?
Traceback (most recent call last):
File "Ni.py", line 151, in ?
Traceback (most recent call last):
File "Ni.py", line 151, in ?
Traceback (most recent call last):
File "Ni.py", line 151, in ?
Traceback (most recent call last):
File "Ni.py", line 151, in ?
Traceback (most recent call last):
File "Ni.py", line 151, in ?
Traceback (most recent call last):
File "Ni.py", line 151, in ?
relax.run(fmax=0.01)
Traceback (most recent call last):
File "Ni.py", line 151, in ?
relax.run(fmax=0.01)
File "Ni.py", line 151, in ?
relax.run(fmax=0.01)
relax.run(fmax=0.01)
relax.run(fmax=0.01)
relax.run(fmax=0.01)
relax.run(fmax=0.01)
relax.run(fmax=0.01)
relax.run(fmax=0.01)
relax.run(fmax=0.01)
relax.run(fmax=0.01)
relax.run(fmax=0.01)
relax.run(fmax=0.01)
relax.run(fmax=0.01)
relax.run(fmax=0.01)
relax.run(fmax=0.01)
Traceback (most recent call last):
File "Ni.py", line 151, in ?
relax.run(fmax=0.01)
File "/opt/soft/ase3-3.2.0-3/lib/python/ase/optimize/__init__.py", line 110, in run
File "/opt/soft/ase3-3.2.0-3/lib/python/ase/optimize/__init__.py", line 110, in run
f = self.atoms.get_forces()
File "/opt/soft/ase3-3.2.0-3/lib/python/ase/optimize/__init__.py", line 110, in run
File "/opt/soft/ase3-3.2.0-3/lib/python/ase/optimize/__init__.py", line 110, in run
f = self.atoms.get_forces()
f = self.atoms.get_forces()
File "/opt/soft/ase3-3.2.0-3/lib/python/ase/optimize/__init__.py", line 110, in run
File "/opt/soft/ase3-3.2.0-3/lib/python/ase/optimize/__init__.py", line 110, in run
File "/opt/soft/ase3-3.2.0-3/lib/python/ase/optimize/__init__.py", line 110, in run
f = self.atoms.get_forces()
File "/opt/soft/ase3-3.2.0-3/lib/python/ase/optimize/__init__.py", line 110, in run
File "/opt/soft/ase3-3.2.0-3/lib/python/ase/optimize/__init__.py", line 110, in run
f = self.atoms.get_forces()
File "/opt/soft/ase3-3.2.0-3/lib/python/ase/atoms.py", line 525, in get_forces
f = self.atoms.get_forces()
File "/opt/soft/ase3-3.2.0-3/lib/python/ase/optimize/__init__.py", line 110, in run
File "/opt/soft/ase3-3.2.0-3/lib/python/ase/optimize/__init__.py", line 110, in run
File "/opt/soft/ase3-3.2.0-3/lib/python/ase/atoms.py", line 525, in get_forces
f = self.atoms.get_forces()
f = self.atoms.get_forces()
File "/opt/soft/ase3-3.2.0-3/lib/python/ase/optimize/__init__.py", line 110, in run
f = self.atoms.get_forces()
f = self.atoms.get_forces()
f = self.atoms.get_forces()
File "/opt/soft/ase3-3.2.0-3/lib/python/ase/optimize/__init__.py", line 110, in run
f = self.atoms.get_forces()
f = self.atoms.get_forces()
File "/opt/soft/ase3-3.2.0-3/lib/python/ase/optimize/__init__.py", line 110, in run
File "/opt/soft/ase3-3.2.0-3/lib/python/ase/optimize/__init__.py", line 110, in run
f = self.atoms.get_forces()
f = self.atoms.get_forces()
File "/opt/soft/ase3-3.2.0-3/lib/python/ase/atoms.py", line 525, in get_forces
File "/opt/soft/ase3-3.2.0-3/lib/python/ase/atoms.py", line 525, in get_forces
File "/opt/soft/ase3-3.2.0-3/lib/python/ase/optimize/__init__.py", line 110, in run
File "/opt/soft/ase3-3.2.0-3/lib/python/ase/atoms.py", line 525, in get_forces
File "/opt/soft/ase3-3.2.0-3/lib/python/ase/optimize/__init__.py", line 110, in run
f = self.atoms.get_forces()
f = self.atoms.get_forces()
File "/opt/soft/ase3-3.2.0-3/lib/python/ase/atoms.py", line 525, in get_forces
File "/opt/soft/ase3-3.2.0-3/lib/python/ase/atoms.py", line 525, in get_forces
File "/opt/soft/ase3-3.2.0-3/lib/python/ase/atoms.py", line 525, in get_forces
File "/opt/soft/ase3-3.2.0-3/lib/python/ase/optimize/__init__.py", line 110, in run
f = self.atoms.get_forces()
File "/opt/soft/ase3-3.2.0-3/lib/python/ase/atoms.py", line 525, in get_forces
File "/opt/soft/ase3-3.2.0-3/lib/python/ase/atoms.py", line 525, in get_forces
File "/opt/soft/ase3-3.2.0-3/lib/python/ase/optimize/__init__.py", line 110, in run
f = self.atoms.get_forces()
File "/opt/soft/ase3-3.2.0-3/lib/python/ase/optimize/__init__.py", line 110, in run
f = self.atoms.get_forces()
forces = self.calc.get_forces(self)
forces = self.calc.get_forces(self)
forces = self.calc.get_forces(self)
forces = self.calc.get_forces(self)
forces = self.calc.get_forces(self)
forces = self.calc.get_forces(self)
File "/opt/soft/ase3-3.2.0-3/lib/python/ase/atoms.py", line 525, in get_forces
File "/opt/soft/ase3-3.2.0-3/lib/python/ase/optimize/__init__.py", line 110, in run
File "/opt/soft/ase3-3.2.0-3/lib/python/ase/optimize/__init__.py", line 110, in run
forces = self.calc.get_forces(self)
forces = self.calc.get_forces(self)
f = self.atoms.get_forces()
f = self.atoms.get_forces()
File "/opt/soft/ase3-3.2.0-3/lib/python/ase/atoms.py", line 525, in get_forces
forces = self.calc.get_forces(self)
File "/opt/soft/ase3-3.2.0-3/lib/python/ase/atoms.py", line 525, in get_forces
forces = self.calc.get_forces(self)
File "/opt/soft/ase3-3.2.0-3/lib/python/ase/optimize/__init__.py", line 110, in run
forces = self.calc.get_forces(self)
f = self.atoms.get_forces()
forces = self.calc.get_forces(self)
File "/opt/soft/ase3-3.2.0-3/lib/python/ase/atoms.py", line 525, in get_forces
File "/opt/soft/ase3-3.2.0-3/lib/python/ase/optimize/__init__.py", line 110, in run
f = self.atoms.get_forces()
File "/opt/soft/ase3-3.2.0-3/lib/python/ase/atoms.py", line 525, in get_forces
File "/opt/soft/ase3-3.2.0-3/lib/python/ase/atoms.py", line 525, in get_forces
forces = self.calc.get_forces(self)
File "/opt/soft/ase3-3.2.0-3/lib/python/ase/atoms.py", line 525, in get_forces
forces = self.calc.get_forces(self)
forces = self.calc.get_forces(self)
File "/opt/soft/ase3-3.2.0-3/lib/python/ase/atoms.py", line 525, in get_forces
forces = self.calc.get_forces(self)
File "/opt/soft/ase3-3.2.0-3/lib/python/ase/atoms.py", line 525, in get_forces
File "/opt/soft/ase3-3.2.0-3/lib/python/ase/atoms.py", line 525, in get_forces
forces = self.calc.get_forces(self)
forces = self.calc.get_forces(self)
forces = self.calc.get_forces(self)
File "/opt/soft/ase3-3.2.0-3/lib/python/ase/atoms.py", line 525, in get_forces
forces = self.calc.get_forces(self)
File "/opt/soft/ase3-3.2.0-3/lib/python/ase/atoms.py", line 525, in get_forces
forces = self.calc.get_forces(self)
File "/opt/soft/ase3-3.2.0-3/lib/python/ase/atoms.py", line 525, in get_forces
forces = self.calc.get_forces(self)
forces = self.calc.get_forces(self)
File "/opt/soft/gpaw-0.6-gcc-2/lib64/python/gpaw/aseinterface.py", line 65, in get_forces
File "/opt/soft/gpaw-0.6-gcc-2/lib64/python/gpaw/aseinterface.py", line 65, in get_forces
File "/opt/soft/ase3-3.2.0-3/lib/python/ase/atoms.py", line 525, in get_forces
forces = self.calc.get_forces(self)
File "/opt/soft/gpaw-0.6-gcc-2/lib64/python/gpaw/aseinterface.py", line 65, in get_forces
File "/opt/soft/gpaw-0.6-gcc-2/lib64/python/gpaw/aseinterface.py", line 65, in get_forces
File "/opt/soft/gpaw-0.6-gcc-2/lib64/python/gpaw/aseinterface.py", line 65, in get_forces
File "/opt/soft/gpaw-0.6-gcc-2/lib64/python/gpaw/aseinterface.py", line 65, in get_forces
self.hamiltonian)
self.hamiltonian)
File "/opt/soft/gpaw-0.6-gcc-2/lib64/python/gpaw/aseinterface.py", line 65, in get_forces
self.hamiltonian)
self.hamiltonian)
self.hamiltonian)
File "/opt/soft/gpaw-0.6-gcc-2/lib64/python/gpaw/aseinterface.py", line 65, in get_forces
self.hamiltonian)
File "/opt/soft/gpaw-0.6-gcc-2/lib64/python/gpaw/aseinterface.py", line 65, in get_forces
self.hamiltonian)
self.hamiltonian)
File "/opt/soft/gpaw-0.6-gcc-2/lib64/python/gpaw/aseinterface.py", line 65, in get_forces
File "/opt/soft/gpaw-0.6-gcc-2/lib64/python/gpaw/aseinterface.py", line 65, in get_forces
self.hamiltonian)
self.hamiltonian)
File "/opt/soft/gpaw-0.6-gcc-2/lib64/python/gpaw/aseinterface.py", line 65, in get_forces
File "/opt/soft/gpaw-0.6-gcc-2/lib64/python/gpaw/forces.py", line 16, in calculate
File "/opt/soft/gpaw-0.6-gcc-2/lib64/python/gpaw/aseinterface.py", line 65, in get_forces
self.hamiltonian)
self.hamiltonian)
File "/opt/soft/gpaw-0.6-gcc-2/lib64/python/gpaw/forces.py", line 16, in calculate
File "/opt/soft/gpaw-0.6-gcc-2/lib64/python/gpaw/forces.py", line 16, in calculate
File "/opt/soft/gpaw-0.6-gcc-2/lib64/python/gpaw/aseinterface.py", line 65, in get_forces
self.hamiltonian)
File "/opt/soft/gpaw-0.6-gcc-2/lib64/python/gpaw/aseinterface.py", line 65, in get_forces
File "/opt/soft/gpaw-0.6-gcc-2/lib64/python/gpaw/forces.py", line 16, in calculate
self.hamiltonian)
File "/opt/soft/gpaw-0.6-gcc-2/lib64/python/gpaw/forces.py", line 16, in calculate
File "/opt/soft/gpaw-0.6-gcc-2/lib64/python/gpaw/aseinterface.py", line 65, in get_forces
File "/opt/soft/gpaw-0.6-gcc-2/lib64/python/gpaw/forces.py", line 16, in calculate
self.hamiltonian)
File "/opt/soft/gpaw-0.6-gcc-2/lib64/python/gpaw/aseinterface.py", line 65, in get_forces
File "/opt/soft/gpaw-0.6-gcc-2/lib64/python/gpaw/aseinterface.py", line 65, in get_forces
self.hamiltonian)
File "/opt/soft/gpaw-0.6-gcc-2/lib64/python/gpaw/forces.py", line 16, in calculate
File "/opt/soft/gpaw-0.6-gcc-2/lib64/python/gpaw/forces.py", line 16, in calculate
self.hamiltonian)
File "/opt/soft/gpaw-0.6-gcc-2/lib64/python/gpaw/forces.py", line 16, in calculate
File "/opt/soft/gpaw-0.6-gcc-2/lib64/python/gpaw/aseinterface.py", line 65, in get_forces
self.hamiltonian)
File "/opt/soft/gpaw-0.6-gcc-2/lib64/python/gpaw/forces.py", line 16, in calculate
File "/opt/soft/gpaw-0.6-gcc-2/lib64/python/gpaw/aseinterface.py", line 65, in get_forces
File "/opt/soft/gpaw-0.6-gcc-2/lib64/python/gpaw/forces.py", line 16, in calculate
self.hamiltonian)
File "/opt/soft/gpaw-0.6-gcc-2/lib64/python/gpaw/aseinterface.py", line 65, in get_forces
File "/opt/soft/gpaw-0.6-gcc-2/lib64/python/gpaw/forces.py", line 16, in calculate
File "/opt/soft/gpaw-0.6-gcc-2/lib64/python/gpaw/forces.py", line 16, in calculate
self.hamiltonian)
File "/opt/soft/gpaw-0.6-gcc-2/lib64/python/gpaw/forces.py", line 16, in calculate
File "/opt/soft/gpaw-0.6-gcc-2/lib64/python/gpaw/forces.py", line 16, in calculate
File "/opt/soft/gpaw-0.6-gcc-2/lib64/python/gpaw/forces.py", line 16, in calculate
File "/opt/soft/gpaw-0.6-gcc-2/lib64/python/gpaw/aseinterface.py", line 65, in get_forces
self.hamiltonian)
self.hamiltonian)
File "/opt/soft/gpaw-0.6-gcc-2/lib64/python/gpaw/forces.py", line 16, in calculate
File "/opt/soft/gpaw-0.6-gcc-2/lib64/python/gpaw/forces.py", line 16, in calculate
File "/opt/soft/gpaw-0.6-gcc-2/lib64/python/gpaw/forces.py", line 16, in calculate
File "/opt/soft/gpaw-0.6-gcc-2/lib64/python/gpaw/aseinterface.py", line 65, in get_forces
self.hamiltonian)
File "/opt/soft/gpaw-0.6-gcc-2/lib64/python/gpaw/forces.py", line 16, in calculate
File "/opt/soft/gpaw-0.6-gcc-2/lib64/python/gpaw/aseinterface.py", line 65, in get_forces
self.hamiltonian)
File "/opt/soft/gpaw-0.6-gcc-2/lib64/python/gpaw/forces.py", line 16, in calculate
File "/opt/soft/gpaw-0.6-gcc-2/lib64/python/gpaw/forces.py", line 16, in calculate
File "/opt/soft/gpaw-0.6-gcc-2/lib64/python/gpaw/forces.py", line 16, in calculate
File "/opt/soft/gpaw-0.6-gcc-2/lib64/python/gpaw/forces.py", line 16, in calculate
raise NotImplementedError
raise NotImplementedError
NotImplementedError
NotImplementedError
GPAW CLEANUP (node 3): exceptions.NotImplementedError occurred. Calling MPI_Abort!
raise NotImplementedError
NotImplementedError
GPAW CLEANUP (node 2): exceptions.NotImplementedError occurred. Calling MPI_Abort!
GPAW CLEANUP (node 5): exceptions.NotImplementedError occurred. Calling MPI_Abort!
raise NotImplementedError
raise NotImplementedError
raise NotImplementedError
NotImplementedError NotImplementedError
raise NotImplementedError
NotImplementedError
GPAW CLEANUP (node 7): exceptions.NotImplementedError occurred. Calling MPI_Abort!
raise NotImplementedError
NotImplementedError
raise NotImplementedError
NotImplementedError
GPAW CLEANUP (node 0): exceptions.NotImplementedError occurred. Calling MPI_Abort!
GPAW CLEANUP (node 21): exceptions.NotImplementedError occurred. Calling MPI_Abort!
raise NotImplementedError
NotImplementedError raise NotImplementedError
NotImplementedError
NotImplementedError raise NotImplementedError
NotImplementedError
GPAW CLEANUP (node 4): exceptions.NotImplementedError occurred. Calling MPI_Abort!
GPAW CLEANUP (node 10): exceptions.NotImplementedError occurred. Calling MPI_Abort!
raise NotImplementedError
GPAW CLEANUP (node 16): exceptions.NotImplementedError occurred. Calling MPI_Abort!
GPAW CLEANUP (node 15): exceptions.NotImplementedError occurred. Calling MPI_Abort!
NotImplementedError
raise NotImplementedError
GPAW CLEANUP (node 14): exceptions.NotImplementedError occurred. Calling MPI_Abort!
GPAW CLEANUP (node 6): exceptions.NotImplementedError occurred. Calling MPI_Abort!
NotImplementedError
GPAW CLEANUP (node 12): exceptions.NotImplementedError occurred. Calling MPI_Abort!
raise NotImplementedError
NotImplementedError
raise NotImplementedError
GPAW CLEANUP (node 20): exceptions.NotImplementedError occurred. Calling MPI_Abort!
raise NotImplementedError
GPAW CLEANUP (node 1): exceptions.NotImplementedError occurred. Calling MPI_Abort!
NotImplementedError
NotImplementedError
GPAW CLEANUP (node 9): exceptions.NotImplementedError occurred. Calling MPI_Abort!
raise NotImplementedError
GPAW CLEANUP (node 13): exceptions.NotImplementedError occurred. Calling MPI_Abort!
NotImplementedError raise NotImplementedError
NotImplementedError
GPAW CLEANUP (node 18): exceptions.NotImplementedError occurred. Calling MPI_Abort!
GPAW CLEANUP (node 11): exceptions.NotImplementedError occurred. Calling MPI_Abort!
raise NotImplementedError
raise NotImplementedError
NotImplementedError
GPAW CLEANUP (node 8): exceptions.NotImplementedError occurred. Calling MPI_Abort!
NotImplementedError
raise NotImplementedError
NotImplementedError
GPAW CLEANUP (node 22): exceptions.NotImplementedError occurred. Calling MPI_Abort!
raise NotImplementedError
GPAW CLEANUP (node 23): exceptions.NotImplementedError occurred. Calling MPI_Abort!
NotImplementedError
raise NotImplementedError
GPAW CLEANUP (node 17): exceptions.NotImplementedError occurred. Calling MPI_Abort!
NotImplementedError
GPAW CLEANUP (node 19): exceptions.NotImplementedError occurred. Calling MPI_Abort!
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 3 in communicator MPI_COMM_WORLD
with errorcode 42.
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.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpirun has exited due to process rank 15 with PID 10168 on
node n288 exiting without calling "finalize". This may
have caused other processes in the application to be
terminated by signals sent by mpirun (as reported here).
--------------------------------------------------------------------------
[n287:10170] 23 more processes have sent help message help-mpi-api.txt / mpi-abort
More information about the gpaw-users
mailing list