VASP 5.2.2 Segfault For "Large" Systems
Posted: Tue Sep 08, 2009 12:33 pm
Hello all,
I have recently compiled VASP 5.2.2 and have begun the testing process to compare against VASP 4.6 results obtained earlier. I have successfully run the parallel version of VASP 5.2.2 for "small" systems, in particular, a 4 atom, wurtzite primitive unit cell. Moving on to a larger system (i.e. 72 atoms) the program segfaults, showing the following error:
running on 4 nodes
distr: one band on 1 nodes, 4 groups
vasp.5.2.2 15Apr09 complex
POSCAR found : 2 types and 72 ions
LDA part: xc-table for Ceperly-Alder, standard interpolation
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...( 16 )
reading WAVECAR
WARNING: random wavefunctions but no delay for mixing, default for NELMDL
entering main loop
N E dE d eps ncg rms rms(c)
Segmentation fault
I am quite at a loss as to the problem. I have tried linking against other external libraries (i.e. netlib, Intel MKL, etc), MPI interfaces (i.e. OpenMPI, MPICH2) and have tried both Intel and Gnu Compilers. Currently, I am using the following
OpenMPI 1.2.6
Intel 10.1.X Fortran and C/C++ compilers
Intel MKL 10.2.X
I do not think this is a installation error, I think it might have something to do with array allocation however, I may be mistaken.
I eagerly await your reply,
Tom
I have recently compiled VASP 5.2.2 and have begun the testing process to compare against VASP 4.6 results obtained earlier. I have successfully run the parallel version of VASP 5.2.2 for "small" systems, in particular, a 4 atom, wurtzite primitive unit cell. Moving on to a larger system (i.e. 72 atoms) the program segfaults, showing the following error:
running on 4 nodes
distr: one band on 1 nodes, 4 groups
vasp.5.2.2 15Apr09 complex
POSCAR found : 2 types and 72 ions
LDA part: xc-table for Ceperly-Alder, standard interpolation
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...( 16 )
reading WAVECAR
WARNING: random wavefunctions but no delay for mixing, default for NELMDL
entering main loop
N E dE d eps ncg rms rms(c)
Segmentation fault
I am quite at a loss as to the problem. I have tried linking against other external libraries (i.e. netlib, Intel MKL, etc), MPI interfaces (i.e. OpenMPI, MPICH2) and have tried both Intel and Gnu Compilers. Currently, I am using the following
OpenMPI 1.2.6
Intel 10.1.X Fortran and C/C++ compilers
Intel MKL 10.2.X
I do not think this is a installation error, I think it might have something to do with array allocation however, I may be mistaken.
I eagerly await your reply,
Tom