[CPMD-list] p4_error: : 14

[Martijn Zwijnenburg]

Hi,

When I run the inputfile given below on our linux-cluster (cpmd 3.7.1 
/ compiled with PGI compiler/ MPICH) the MD job always crashes after 
the 205th step (independent of the precise nodes I'm running / or the 
number of nodes I'm running on). The error message seems to be 
precisely repeatable, so I checked if a file nears a limit (say 2GB) 
but everything is much much smaller. The precise error message (for 3 
procs) is:

205  0.00852  1007.3    -143.81623    -143.76839    -143.75987 
0.180 70.43
p1_15605:  p4_error: : 14
p2_25632:  p4_error: : 14
bm_list_27416: (20873.130096) wakeup_slave: unable to interrupt slave 
0 pid 27415
Broken pipe
Broken pipe

and in case of the 2 proc job:

205  0.00852  1007.3    -143.81623    -143.76839    -143.75987   
0.180  108.08
p1_23514:  p4_error: : 14
Broken pipe

The funny thing is that we never had such problems with CPMD 
optimization jobs, which ran for weeks, nor with any other program on 
the cluster (gamess-uk, dlpolly).
It appears that MPI is the problem but does anybody have a solution?

Gr. Martijn

Inputfile:

! Si4O8 cluster MD
!
&CPMD
  MOLECULAR DYNAMICS
  STRUCTURE BONDS ANGLES DIHEDRALS
  SPLINE RANGE
  5.00
  SPLINE POINTS
  2500
  CONVERGENCE
  1E-6 5E-6 1. 
  ISOLATED MOLECULE
  HESSIAN UNIT
  RESTART WAVEFUNCTION GEOMETRY LATEST
  TEMPERATURE
  1000
  TEMPCONTROL IONS
  1000 20
  TIMESTEP
  5.0
  EMASS
  700
  TRAJECTORY XYZ
&END
&SYSTEM
  SYMMETRY
  0
  ANGSTROM
  CELL
  15 1.0 1.0 0 0 0
  ANGSTROM
  CUTOFF
  30.00
  sTATES
  36
  POINT GROUP
  AUTO
&END
&ATOMS
*Si_ps.uspp BINARY new.f
  LMAX=P
 4
   0.000000000000      0.000000000000      0.000000000000
   0.471809914327      0.000000000000      3.182682023275
   3.653225710458     -0.034526749450      2.711038719844
   3.181409275132     -0.034559479116     -0.471644591443

*o_ps.uspp BINARY new.f
  LMAX=P
 8 
  0.000000000000      0.000000000000      1.626292446278
  2.098080331254     -0.016336484977      3.186832736955
  3.653206618118     -0.034138170947      1.084746035991
  1.555131813001     -0.018896584142     -0.475808582925
  4.871737465360     -0.049224011432      3.612939458029
 -0.432765838343      0.012873808042      4.399223302846
 -1.218511827443      0.015066749685     -0.901895052361
  4.086009030180     -0.046817197390     -1.688173543327

&END
&DFT
 FUNCTIONAL PW91
 GC-CUTOFF
 5E-5
&END
----------------------------------------------------------------------
---
Martijn Zwijnenburg
Lab. of Applied Organic Chemistry and Catalysis
Delft University of Technology
Julianalaan 136
2628 BL Delft
The Netherlands
Tel: 0031-(0)152782691
Fax: 0031-(0)152784700
e-mail: M.A.Zwijnenburg at tnw.tudelft.nl
web page: http://come.to/tock