[CPMD-list] UPF pp-files from pwscf.org with CPMD

[Norbert Lümmen]

Hi everyone!

I'm trying to use some of the pseudopotential-files in UPF-format created by 
Axel Kohlmeyer that can be found on the pwscf.org website (for example 
O.pbe-van_ak.UPF).

With both version 3.9.2 and 3.11.1 of CPMD I have the problem, that the 
program crashes with a SIGFPE (floating point exception) on a single 
processor (p0_2868:  p4_error: interrupt SIGFPE: 8) which causes other 
processes in a multiprocessor run to die because they can't communicate with 
that process anymore. All other types of pseudopotentials (Vanderbilt, 
Troullier-Martins, ... which can be found on the cpmd.org website for 
example) work fine and the processes start and finish as expected.

The machine in use is an Opteron-Cluster and the essential part of the 
Makefile looks like this:

SRC  = .
DEST = .
BIN  = .
FFLAGS = -r8 -pc=64 -Msignextend -I/opt/mpich/pgi/include
LFLAGS = -L. -latlas_x86_64 -L/opt/mpich/pgi/lib
CFLAGS =
CPP = /lib/cpp -P -C -traditional
CPPFLAGS = -D__Linux -D__PGI -DFFT_DEFAULT -DPOINTER8 -D__pgf90 \
                -DPARALLEL
NOOPT_FLAG =
CC = mpicc -O2 -Wall -m64
FC = mpif90 -c -fastsse -tp k8-64
LD = mpif90 -fastsse -tp k8-64
AR = ar


The output from the executable on one processor is:

  ****************************************************************
  *   ATOM       MASS   RAGGIO NLCC              PSEUDOPOTENTIAL *
  *     O     16.0100   1.2000   NO                 UPF  NC      *
  *     H      1.0080   1.2000   NO                 UPF  NC      *
  ****************************************************************


  PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
   NCPU     NGW     NHG  PLANES  GXRAYS  HXRAYS ORBITALS Z-PLANES
      0   49193  393844     120    2585   10325       4       1
                 G=0 COMPONENT ON PROCESSOR :     0
  PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA

  ***    LOADPA| SIZE OF THE PROGRAM IS   13360/ 210700 kBYTES ***

  OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
  NUMBER OF CPUS PER TASK                                        1
  OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN

  ***     RGGEN| SIZE OF THE PROGRAM IS   27220/ 224552 kBYTES ***

  ************************** SUPERCELL ***************************
  THIS IS AN ISOLATED SYSTEM CALCULATION
  POISSON EQUATION SOLVER  :                   TUCKERMAN & MARTYNA
  SHORT RANGE POTENTIAL LENGTH * BOX LENGTH                  7.000
  SYMMETRY:                                           SIMPLE CUBIC
  LATTICE CONSTANT(a.u.):                                 36.00000
  CELL DIMENSION:  36.0000  1.0000  1.0000  0.0000  0.0000  0.0000
  VOLUME(OMEGA IN BOHR^3):                             46656.00000
  LATTICE VECTOR A1(BOHR):           36.0000     0.0000     0.0000
  LATTICE VECTOR A2(BOHR):            0.0000    36.0000     0.0000
  LATTICE VECTOR A3(BOHR):            0.0000     0.0000    36.0000
  RECIP. LAT. VEC. B1(2Pi/BOHR):      0.0278     0.0000     0.0000
  RECIP. LAT. VEC. B2(2Pi/BOHR):      0.0000     0.0278     0.0000
  RECIP. LAT. VEC. B3(2Pi/BOHR):      0.0000     0.0000     0.0278
  REAL SPACE MESH:                   120          120          120
  WAVEFUNCTION CUTOFF(RYDBERG):                           25.00000
  DENSITY CUTOFF(RYDBERG):          (DUAL= 4.00)         100.00000
  NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF:             49193
  NUMBER OF PLANE WAVES FOR DENSITY CUTOFF:                 393844
  ****************************************************************

p0_7698:  p4_error: interrupt SIGFPE: 8


What is going wrong?

Best regards,
Norbert Lümmen.