[CPMD-list] CPMD parallel run crash when trying to use kpoints

[LAMAS, EDUARDO JORGE]

Hi, sorry if this is sent twice but I sent the first one from an address that is not subscribed to the list and maybe that's way it didn't go thru. 

 I am trying to install CPMD in our Opteron cluster. The compilation goes well and the executable seems to be working fine except when I try to use the kpoints keyword in a parallel run (the serial version works well).

The cpmd version that I am trying to install is the last one (3.9.1) but I had the same problem with version 3.7.2. The atlas library I am using is the one that is available at Axel Kohlmeyer's web page.

The error I am getting is: 

PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
  NCPU     NGW     NHG  PLANES  GXRAYS  HXRAYS ORBITALS Z-PLANES
     0     924    6042       5      98     350      11       1
     1     924    6040       5      98     350      10       1
     2     922    6036       5      98     350      11       1
     3     920    6036       5      98     350      11       1
     4     922    6036       5      98     350      10       1
     5     923    6040       5     100     350      11       1
     6     922    6037       5     100     350      11       1
     7     925    6029       5     100     350      10       1
     8     925    6037       5     100     350      11       1
     9     926    6020       5      99     349      11       1
    10     925    6035       5     100     348      10       1
    11     924    6038       5     100     348      11       1
                G=0 COMPONENT ON PROCESSOR :     9
 PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA

 ***    LOADPA| THE NEW SIZE OF THE PROGRAM IS    3544 kBYTES ***
 ***     RGGEN| THE NEW SIZE OF THE PROGRAM IS    3688 kBYTES ***
p4_2993:  p4_error: interrupt SIGFPE: 8
p8_3601:  p4_error: interrupt SIGFPE: 8
p1_11826:  p4_error: interrupt SIGFPE: 8
p5_2995:  p4_error: interrupt SIGFPE: 8
p2_11827:  p4_error: interrupt SIGFPE: 8
p6_2996:  p4_error: interrupt SIGFPE: 8
p9_3602:  p4_error: interrupt SIGFPE: 8
p7_2997:  p4_error: interrupt SIGFPE: 8
p10_3603:  p4_error: interrupt SIGFPE: 8
p11_3604:  p4_error: interrupt SIGFPE: 8
bm_list_11825: (1.570312) net_send: could not write to fd=5, errno = 32
bm_list_11825:  p4_error: net_send write: -1

The same system will work ok in parallel if the kpoint keyword is removed.

My make file is:

SRC  = .
DEST = .
BIN  = .
#QMMM_FLAGS = -D__QMECHCOUPL
#QMMM_LIBS  = -L. -lmm
FFLAGS = -r8 -pc=64 -Msignextend
LFLAGS = -Bstatic -L. -latlas $(QMMM_LIBS)
CFLAGS =
CPP = /lib/cpp -P -C -traditional
CPPFLAGS = -D__Linux -D__PGI -DLAPACK -DFFT_DEFAULT -DPOINTER8 -D__pgf90 \
               -DPARALLEL -DMP_LIBRARY=__MPI
NOOPT_FLAG =
CC = cc
FC = mpif90 -c -O0 -tp k8-64
LD = mpif90 -O0 -tp k8-64
AR =

And my input file is:

&INFO
  Wavefunction optimization bulk platinum
&END
&CPMD
    rESTART WAVEFUNCTIONS OCCUPATION KPOINTS LATEST
    OPTIMIZE WAVEFUNCTION
    LSD
    FREE ENERGY FUNCTIONAL
    ELECTRON TEMPERATURE
      1000.
    STORE
      5
&END
&DFT
   FUNCTIONAL BLYP
&END
&SYSTEM
   POINT GROUP
    AUTO
   SYMMETRY
    14
   CELL DEGREE
     5.54846   1   1.5   90   90  120
   CUTOFF
     80.000
    ANGSTROMS
    TESR
     3
    KPOINTS MONKHORST-PACK BLOCK=100
     5 5 1
&END
&ATOMS
*Pt_TM_BLYPspd5.psp GAUSS-HERMIT=10 NLCC
 LMAX=D LOC=S
 12
        0.00000 0.00000 0.00000
.....
.....
        1.60193 0.00000 4.53093
&END
&BASIS
 PSEUDO AO 2 OCUPPATION
0   2
1   9
&END


Any help will be appreciated.
Best Regards,

Eduardo