[CPMD-list] problem with Wannier

[Yong Zhang]

Hi all,

I am using CPMD 3.11.1, I got a problem with "WANNIER" option.


I am running CPMD on a small modecule, say N-methylacetamide, with PBE
functional and MT pp, time step=4 a.u.. Everything was fine until I added
the WANNIER option like this:
=========
  DIPOLE DYNAMICS SAMPLE WANNIER
  2
=========

The job crashed after first step. The error message is like this:
=========
       NFI   TEMPP           EKS      ECLASSIC         DIS    TCPU
     12061   442.0     -47.19397     -47.18172    .796E+02    8.70
 FILE TRAJECTORY EXISTS, NEW DATA WILL BE APPENDED
 FILE TRAJEC.xyz EXISTS, NEW DATA WILL BE APPENDED
 FILE DIPOLE EXISTS, NEW DATA WILL BE APPENDED
        INFR         GEMAX            ETOT         DETOT     TCPU
 UNIV| THE LEADING MINOR OF ORDER    1 IS NOT POSITIVE DEFINITE,
 UNIV| THE LEADING MINOR OF ORDER    1 IS NOT POSITIVE DEFINITE,
 UNIV| THE LEADING MINOR OF ORDER    1 IS NOT POSITIVE DEFINITE,
...
 UNIV| THE LEADING MINOR OF ORDER    1 IS NOT POSITIVE DEFINITE,
 UNIV| THE LEADING MINOR OF ORDER    1 IS NOT POSITIVE DEFINITE,
 UNIV| AND THE FACTORIZATION COULD NOT BE COMPLETED.
 UNIV| AND THE FACTORIZATION COULD NOT BE COMPLETED.
 UNIV| AND THE FACTORIZATION COULD NOT BE COMPLETED.
...
 PROGRAM STOPS IN SUBROUTINE UINV| ILLEGAL RESULTS DPOTRF [PROC=  68]
 PROGRAM STOPS IN SUBROUTINE UINV| ILLEGAL RESULTS DPOTRF [PROC= 125]
 PROGRAM STOPS IN SUBROUTINE UINV| ILLEGAL RESULTS DPOTRF [PROC=  71]
 PROGRAM STOPS IN SUBROUTINE UINV| ILLEGAL RESULTS DPOTRF [PROC= 118]
...(one line for each node)
=========

In IONS+CENTERS.xyz, I got this:
=========
 27
 12061
   H       -1.88484077        3.46167444        -.43508493
   H       -3.04333882        4.72590627         .12030682
   H       -3.32003163        2.91017391         .21753815
   H         .65251123        2.81197870        3.28756702
   H        -.96583223        2.51099084        3.83855988
   H        -.37453710        4.20045798        3.90028164
   H        -.22556581        3.82010927        1.26783745
   C       -2.63045014        3.71697767         .36291383
   C       -2.18360821        3.59863846        1.83728273
   C        -.32336197        3.26358579        3.36093581
   N        -.82258150        3.49728594        2.02425850
   O       -2.96926914        3.57459716        2.76158190
   X              -NAN              -NAN              -NAN
   X              -NAN              -NAN              -NAN
   X              -NAN              -NAN              -NAN
   X              -NAN              -NAN              -NAN
   X              -NAN              -NAN              -NAN
   X              -NAN              -NAN              -NAN
   X              -NAN              -NAN              -NAN
   X              -NAN              -NAN              -NAN
   X              -NAN              -NAN              -NAN
   X              -NAN              -NAN              -NAN
   X              -NAN              -NAN              -NAN
   X              -NAN              -NAN              -NAN
   X              -NAN              -NAN              -NAN
   X              -NAN              -NAN              -NAN
   X              -NAN              -NAN              -NAN
===========

In DIPOLE, there is only one line for step 12061:
===========
  12061      1.048970E-04      3.750256E-06     -6.947763E-05
1.048970E-04      3.750256E-06     -6.947763E-05
===========



With the input (just remove WANNIER option):
=========
  DIPOLE DYNAMICS SAMPLE
  2
=========
It worked fine.


I am running CPMD on BlueGene/L using 128 CPUs. I also tried IBM p690
cluster with 16 cpus, got the same error. Both CP-MD and BO-MD had the same
error.
But the Linux PC with one processor did not make any problem.
Is this a bug in the CPMD code or just caused by improper compilation or any
other reason?

I appreciate your comments.

Best wishes,
Yong
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