Out of bounds in fft3dfurth
Posted: Tue Apr 12, 2016 8:45 am
I am getting out of bounds errors detected at runtime in fft3dfurth. Patched up to 14032016, compiling with gfortran 5.3.0 with -fbounds-check and -O0 everywhere gives:
vasp.5.4.1 05Feb16 (build Apr 12 2016 16:11:45) complex
POSCAR found type information on POSCAR Ti O
POSCAR found : 2 types and 6 ions
LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...
WAVECAR not read
At line 393 of file fft3dfurth.f90
Fortran runtime error: Index '57' of dimension 1 of array 'c' above upper bound of 1
Clearly, I'm not using FFTW. Is this a known bug? It seems like something someone should have noticed by now. I got the same result when only patched to 27082015.
My test job:
INCAR:
SYSTEM = TiO2
ISTART = 0
EDIFF = 1E-5
NELMIN = 6
LWAVE=.TRUE.
LCHARG=.FALSE.
RWIGS = 1.2 1.0
ENCUT = 500.00 eV
ISMEAR = -5;
KPOINTS:
Automatic generation
0
MP
8 8 8
0 0 0
POSCAR:
TiO2 rutile
1.00000000000000
4.6657111379066052 -0.0000000000000000 0.0000000000000000
0.0000000000000000 4.6657111379066052 0.0000000000000000
0.0000000000000000 0.0000000000000000 3.0512741952786513
Ti O
2 4
Direct
-0.0000000000000000 0.0000000000000000 0.0000000000000000
0.5000000000000000 0.5000000000000000 0.5000000000000000
0.3052252303203911 0.3052252303203911 -0.0000000000000000
0.6947747475664178 0.6947747475664178 0.0000000000000000
0.1947747674682863 0.8052252413769901 0.5000000000000000
0.8052252413769901 0.1947747674682863 0.5000000000000000
POTCAR is PAW_PBE, Ti_sv and O.
vasp.5.4.1 05Feb16 (build Apr 12 2016 16:11:45) complex
POSCAR found type information on POSCAR Ti O
POSCAR found : 2 types and 6 ions
LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...
WAVECAR not read
At line 393 of file fft3dfurth.f90
Fortran runtime error: Index '57' of dimension 1 of array 'c' above upper bound of 1
Clearly, I'm not using FFTW. Is this a known bug? It seems like something someone should have noticed by now. I got the same result when only patched to 27082015.
My test job:
INCAR:
SYSTEM = TiO2
ISTART = 0
EDIFF = 1E-5
NELMIN = 6
LWAVE=.TRUE.
LCHARG=.FALSE.
RWIGS = 1.2 1.0
ENCUT = 500.00 eV
ISMEAR = -5;
KPOINTS:
Automatic generation
0
MP
8 8 8
0 0 0
POSCAR:
TiO2 rutile
1.00000000000000
4.6657111379066052 -0.0000000000000000 0.0000000000000000
0.0000000000000000 4.6657111379066052 0.0000000000000000
0.0000000000000000 0.0000000000000000 3.0512741952786513
Ti O
2 4
Direct
-0.0000000000000000 0.0000000000000000 0.0000000000000000
0.5000000000000000 0.5000000000000000 0.5000000000000000
0.3052252303203911 0.3052252303203911 -0.0000000000000000
0.6947747475664178 0.6947747475664178 0.0000000000000000
0.1947747674682863 0.8052252413769901 0.5000000000000000
0.8052252413769901 0.1947747674682863 0.5000000000000000
POTCAR is PAW_PBE, Ti_sv and O.