[CPMD-list] CPMD bug???

[Matteo Guglielmi]

Hello,

I've compiled cpmd-3.11.1 on IBM BlueGene without problems
but when I try to do a Konn-Sham analysis on my system it
crashes all the time in a systematic way.

I noticed that "tuning" the box size can solve the problem.
(this does not mean make it necessarily smaller)

#########################
Here comes my input file:
#########################

&CPMD
  RESTART WAVEFUNCTION COORDINATES LATEST
  KOHN-SHAM ENERGIES
  6
  RHOOUT BANDS
  8
  -38 -39 -40 -41 -42 -43 -44 -45
  CONVERGENCE ORBITAL
  1.0D-6
  LANCZOS PARAMETER
  3000 8 39 1.D-8
  MIRROR
&END

&DFT
  NEWCODE
  FUNCTIONAL PBE
&END

&SYSTEM
  POISSON SOLVER TUCKERMAN
  ANGSTROM
  CHARGE
  0.0
  SYMMETRY
  0
  CELL ABSOLUTE
  25.0 25.0 25.0 0.0 0.0 0.0
  CUTOFF
  70.0
&END

&ATOMS
*H_MT_PBE KLEINMAN-BYLANDER
  LMAX=S
  16
  12.915   15.410   12.552
  13.158   13.089   12.449
   9.372   15.187   12.499
   8.150   13.001   12.503
   8.265   10.464   12.578
   9.706    8.423   12.559
  12.189    8.641   12.490
  14.808   14.711   13.798
  15.091   16.071   12.941
  14.991   14.617   12.131
  16.638   13.162   10.776
  15.165   12.858   10.155
  15.468   12.484   11.750
  14.961   11.534   14.547
  15.662   10.581   13.414
  14.103   11.092   13.179
*N_MT_PBE KLEINMAN-BYLANDER
  LMAX=P
  4
  12.201   10.700   12.478
  14.579   15.181   12.918
  15.638   13.183   11.002
  15.032   11.384   13.534
*C_MT_PBE KLEINMAN-BYLANDER
  LMAX=P
  9
  11.341   14.263   12.450
  12.066   13.072   12.473
  11.412   11.816   12.473
   9.969   11.816   12.473
   9.246   13.032   12.481
   9.910   14.225   12.483
  11.561    9.541   12.490
  10.152    9.417   12.525
   9.356   10.546   12.532
*O_MT_PBE KLEINMAN-BYLANDER
  LMAX=P
  1
  11.893   15.488   12.372
&END

#########################################
Here comes the **console** error message:
#########################################

Rzv:cannot allocate unexpected buffer from R:7 T:1 C:0
Dumping 16 frames
        Frame 0:  0x5c003c
        Frame 1:  0x5c2acc
        Frame 2:  0x5e6cd0
        Frame 3:  0x5e075c
        Frame 4:  0x5e2c28
        Frame 5:  0x5c0258
        Frame 6:  0x5ba41c
        Frame 7:  0x5a3a14
        Frame 8:  0x4a1efc
        Frame 9:  0x2b33c0
        Frame 10:  0x27d890
        Frame 11:  0x331b24
        Frame 12:  0x330fb8
        Frame 13:  0x2008c8
        Frame 14:  0x200520
        Frame 15:  0x20016c
Posted Queue:
-------------
Posted Requests 0, Total Mem: 0 bytes
Unexpected Queue:
-----------------
Unexpected Requests 235, Total Mem: 189799444 bytes
Fatal:  Cannot allocate buffer for unexpected message<Sep 11 20:45:14.236438>
BE_MPI (ERROR): The error message in the job record is as follows:
<Sep 11 20:45:14.236524> BE_MPI (ERROR):   "killed by exit(1) on node 0"
<Sep 11 20:45:14.494342> BE_MPI (ERROR): The error message in the job record is
as follows:
<Sep 11 20:45:14.494373> BE_MPI (ERROR):   "killed by exit(1) on node 0"

###################################################
Here comes the log file (**no error messages**!!!):
###################################################
  .
  .
  .
 (R)                             ESR =            6.04421677 A.U.
 (X)     EXCHANGE-CORRELATION ENERGY =          -34.98520382 A.U.
 (V)     EXCHANGE-CORRELATION POTEN. =          -45.43107648 A.U.
         GRADIENT CORRECTION ENERGY =             -.58398329 A.U.

 ==------------------------------------------------------------==
 ==     NFI=      1      ETOT=   -116.451443   TCPU=     17.58 ==
 == DRHOMAX= 4.328E-04  DETOT=     0.000E+00    THL= 0.000E+00 ==
 ==------------------------------------------------------------==




PS: The geometry file is in the attachment.

Thanks,
MG.

+---------------------------------------------------------+
| Address ----------------------------> Matteo Guglielmi  |
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+---------------------------------------+-----------------+
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