Hello,
with this simple input file (very elongated cell with bogus input) I get an error in some fft routine, which depends sensitively on the exact fft grid. Changing ecutdg from 16 down to 15 makes the crash go away. Same for increasing it to 20. My normal job with ecut 15, ecutdg 30 is running fine, but I wanted to do some rapid tests...
Other fft algorithms do the same type of error (fftalg = 401, 300, 312, 112...)
build details below (ifort on xeon openmpi). abinit 6.4.0 was doing the same thing as 6.5.0 (here)
anyone know what is going on?
Zeila
Error number 1:
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
newkpt: loop on k-points done in parallel
pareigocc : MPI_ALLREDUCE
setup2: Arith. and geom. avg. npw (full set) are 1409.000 1408.100
[nick3:08287] *** Process received signal ***
[nick3:08287] Signal: Segmentation fault (11)
[nick3:08287] Signal code: Address not mapped (1)
[nick3:08287] Failing at address: 0x18
[nick3:08287] [ 0] /lib64/libpthread.so.0 [0x3f2360e4c0]
[nick3:08287] [ 1] /lib64/libc.so.6 [0x3f22a724bd]
[nick3:08287] [ 2] /lib64/libc.so.6(__libc_malloc+0x7a) [0x3f22a7402a]
[nick3:08287] [ 3] /u/mverstra/CODES/ABINIT/6.5.0-private/tmp-ifort/src/98_main/abinit(fftw_malloc_plain+0x12) [0x1e23e12]
[nick3:08287] [ 4] /u/mverstra/CODES/ABINIT/6.5.0-private/tmp-ifort/src/98_main/abinit [0x1e28f66]
[nick3:08287] [ 5] /u/mverstra/CODES/ABINIT/6.5.0-private/tmp-ifort/src/98_main/abinit(fftw_solvtab_exec+0x25) [0x1e4f0b5]
[nick3:08287] [ 6] /u/mverstra/CODES/ABINIT/6.5.0-private/tmp-ifort/src/98_main/abinit(fftw_dft_conf_standard+0x11) [0x1e292e1]
[nick3:08287] [ 7] /u/mverstra/CODES/ABINIT/6.5.0-private/tmp-ifort/src/98_main/abinit(fftw_configure_planner+0x9) [0x1e26d99]
[nick3:08287] [ 8] /u/mverstra/CODES/ABINIT/6.5.0-private/tmp-ifort/src/98_main/abinit(fftw_the_planner+0x34) [0x1e260b4]
[nick3:08287] [ 9] /u/mverstra/CODES/ABINIT/6.5.0-private/tmp-ifort/src/98_main/abinit(fftw_mkapiplan+0x1e) [0x1e25abe]
[nick3:08287] [10] /u/mverstra/CODES/ABINIT/6.5.0-private/tmp-ifort/src/98_main/abinit(fftw_plan_many_dft_c2r+0x141) [0x1e23891]
[nick3:08287] [11] /u/mverstra/CODES/ABINIT/6.5.0-private/tmp-ifort/src/98_main/abinit(fftw_plan_dft_c2r+0x44) [0x1e23914]
[nick3:08287] [12] /u/mverstra/CODES/ABINIT/6.5.0-private/tmp-ifort/src/98_main/abinit(fftw_plan_dft_c2r_3d+0x28) [0x1e23628]
[nick3:08287] [13] /u/mverstra/CODES/ABINIT/6.5.0-private/tmp-ifort/src/98_main/abinit(dfftw_plan_dft_c2r_3d_+0x24) [0x1e22af4]
[nick3:08287] [14] /u/mverstra/CODES/ABINIT/6.5.0-private/tmp-ifort/src/98_main/abinit(m_fftw3_mp_fftw3_c2r_op_+0x643) [0x1555e53]
[nick3:08287] [15] /u/mverstra/CODES/ABINIT/6.5.0-private/tmp-ifort/src/98_main/abinit(fftw3_fourdp_+0x32e) [0x14e9dde]
[nick3:08287] [16] /u/mverstra/CODES/ABINIT/6.5.0-private/tmp-ifort/src/98_main/abinit(fourdp_+0x5646) [0x14f2aa6]
[nick3:08287] [17] /u/mverstra/CODES/ABINIT/6.5.0-private/tmp-ifort/src/98_main/abinit(initro_+0x16f9) [0xcd6e09]
[nick3:08287] [18] /u/mverstra/CODES/ABINIT/6.5.0-private/tmp-ifort/src/98_main/abinit(gstate_+0x98e0) [0x524fc0]
[nick3:08287] [19] /u/mverstra/CODES/ABINIT/6.5.0-private/tmp-ifort/src/98_main/abinit(gstateimg_+0x33ac) [0x4689fc]
[nick3:08287] [20] /u/mverstra/CODES/ABINIT/6.5.0-private/tmp-ifort/src/98_main/abinit(driver_+0x8908) [0x45b8e8]
[nick3:08287] [21] /u/mverstra/CODES/ABINIT/6.5.0-private/tmp-ifort/src/98_main/abinit(MAIN__+0x3f9e) [0x44fc8e]
[nick3:08287] [22] /u/mverstra/CODES/ABINIT/6.5.0-private/tmp-ifort/src/98_main/abinit(main+0x3c) [0x44bcdc]
[nick3:08287] [23] /lib64/libc.so.6(__libc_start_main+0xf4) [0x3f22a1d974]
[nick3:08287] [24] /u/mverstra/CODES/ABINIT/6.5.0-private/tmp-ifort/src/98_main/abinit(ctrtri_+0x41) [0x44bbe9]
[nick3:08287] *** End of error message ***
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
error number 2: with fftalg 112
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
*** glibc detected *** /u/mverstra/CODES/ABINIT/6.5.0-private/tmp-ifort/src/98_main/abinit: double free or corruption (!prev): 0x0000000015542190 ***
======= Backtrace: =========
/lib64/libc.so.6[0x3f22a71ce2]
/lib64/libc.so.6(cfree+0x8c)[0x3f22a7590c]
/cvos/shared/apps/intel/Compiler/11.0/074/lib/intel64/libifcore.so.5(for_deallocate+0xbb)[0x2ab1180d15eb]
/cvos/shared/apps/intel/Compiler/11.0/074/lib/intel64/libifcore.so.5(for_dealloc_allocatable+0x70)[0x2ab1180d14f0]
/u/mverstra/CODES/ABINIT/6.5.0-private/tmp-ifort/src/98_main/abinit(gstate_+0x1dcff)[0x5393df]
/u/mverstra/CODES/ABINIT/6.5.0-private/tmp-ifort/src/98_main/abinit(gstateimg_+0x33ac)[0x4689fc]
/u/mverstra/CODES/ABINIT/6.5.0-private/tmp-ifort/src/98_main/abinit(driver_+0x8908)[0x45b8e8]
/u/mverstra/CODES/ABINIT/6.5.0-private/tmp-ifort/src/98_main/abinit(MAIN__+0x3f9e)[0x44fc8e]
/u/mverstra/CODES/ABINIT/6.5.0-private/tmp-ifort/src/98_main/abinit(main+0x3c)[0x44bcdc]
/lib64/libc.so.6(__libc_start_main+0xf4)[0x3f22a1d974]
/u/mverstra/CODES/ABINIT/6.5.0-private/tmp-ifort/src/98_main/abinit(ctrtri_+0x41)[0x44bbe9]
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
=== Build Information ===
Version : 6.5.0
Build target : x86_64_linux_intel11.0
Build date : 20100909
=== Compiler Suite ===
C compiler : intel
CFLAGS : -g -O2 -vec-report0
C++ compiler : gnu11.0
CXXFLAGS : -m64 -g -O3 -fschedule-insns2 -march=nocona -mmmx -msse -msse2 -msse3 -mfpmath=sse
Fortran compiler : intel11.0
FCFLAGS : -g -extend-source -vec-report0 -m64 -O3 -ip -mcmodel=large -g -msse3
FC_LDFLAGS : -static-libgcc -static-intel
=== Optimizations ===
Debug level : yes
Optimization level : standard
Architecture : intel_xeon
=== MPI ===
Parallel build : yes
Parallel I/O : yes
=== Linear algebra ===
Library flavor : @linalg_flavor@
Use ScaLAPACK : no
=== Plug-ins ===
BigDFT : yes
ETSF I/O : yes
LibXC : yes
FoX : no
NetCDF : yes
Wannier90 : yes
=== Experimental features ===
Bindings : no
Exports : no
GW double-precision : yes
Macroave build : yes
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
input
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
ecut 2.
pawecutdg 16.
ngkpt 2 2 1
acell 3*1.0000000000 angstrom
rprim 4.1342980847 0.0000000000 0.0000000000
0.0000000000 7.1608143361 0.0000000000
0.0000000000 0.0000000000 53.0000000000
ntypat 1
znucl 31
natom 14
typat *1
xangst
0 1 0
1 0 3
0 0 6
0 0 9
0 0 12
0 0 15
0 0 18
0 0 21
0 0 24
0 0 27
0 0 30
0 0 33
0 0 36
0 0 39
kptopt 1 # automatic generation of kpoints, according to symmetries
nshiftk 1 # every grid is repeated 1 time with shift:
shiftk 0.0 0.0 0.5 # abinis suggestion
occopt 4
tsmear 0.02
nstep 100 # Maximal number of SCF cycles
toldff 1.0d-6 # for relaxation - 10 volte piu' strict del tolmxf
diemac 14.5 # the standard preconditioner of the SCF cycle is the
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
bug in fft routine calls
Moderator: bguster