[CPMD-list] p4_error: : 14

[Juerg Hutter]

Hi Martijn

I don't know what really causes your problems.
However, I found a bug related to the type of job you
are running. The variable "SLIMIT" is not initialized.
An easy workaround would be to put the line

      SLIMIT = 0.D0

somewhere in the file control_def.F

Juerg

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 1 635 4491
Physical Chemistry Institute   FAX   : ++41 1 635 6838
University of Zurich           E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------


On Tue, 15 Jul 2003, Martijn Zwijnenburg wrote:

> 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
>
>
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