VASP 6.3.1 with Wannier90 3.1.0: Segmentation fault
Posted: Wed Jul 13, 2022 10:36 pm
For the system I study, the calculation of generating wannier input files always results in segmentation fault:
I have attached the input files. I was starting from an existing calculation. To reproduce, change ICHARG from 11 to 2 in INCAR.
Code: Select all
running on 40 total cores
distrk: each k-point on 40 cores, 1 groups
distr: one band on 1 cores, 40 groups
vasp.6.3.2 27Jun22 (build Jul 13 2022 13:41:57) complex
POSCAR found type information on POSCAR S TiBa
POSCAR found : 3 types and 120 ions
Reading from existing POTCAR
scaLAPACK will be used
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
Reading from existing POTCAR
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
LDA part: xc-table for Pade appr. of Perdew
WARNING: stress and forces are not correct
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... GRIDC
FFT: planning ... GRID_SOFT
FFT: planning ... GRID
WAVECAR not read
reading imaginary part of occupancies ...
charge-density read from file: BaTiS3
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.706176548422E+04 0.70618E+04 -0.31377E+05 5440 0.928E+02
DAV: 2 0.282757103521E+03 -0.67790E+04 -0.63859E+04 5680 0.292E+02
DAV: 3 -0.639582801528E+03 -0.92234E+03 -0.89486E+03 7680 0.106E+02
DAV: 4 -0.725669298874E+03 -0.86086E+02 -0.85848E+02 7880 0.267E+01
DAV: 5 -0.730759312079E+03 -0.50900E+01 -0.50888E+01 7480 0.573E+00
DAV: 6 -0.730880166580E+03 -0.12085E+00 -0.12084E+00 7480 0.110E+00
DAV: 7 -0.730885542291E+03 -0.53757E-02 -0.53755E-02 7560 0.193E-01
DAV: 8 -0.730885620710E+03 -0.78419E-04 -0.78417E-04 7520 0.276E-02
DAV: 9 -0.730885623365E+03 -0.26544E-05 -0.26543E-05 6680 0.459E-03
DAV: 10 -0.730885623480E+03 -0.11524E-06 -0.11481E-06 4880 0.105E-03
Calling wannier_setup of wannier90 in library mode
Wannier90 mode
Computing MMN (overlap matrix elements)
Computing AMN (projections onto localized orbitals)
[n3298:28134:0:28134] Caught signal 11 (Segmentation fault: Sent by the kernel at address (nil))
[n3298:28142:0:28142] Caught signal 11 (Segmentation fault: Sent by the kernel at address (nil))
[n3298:28144:0:28144] Caught signal 11 (Segmentation fault: Sent by the kernel at address (nil))
[n3298:28164:0:28164] Caught signal 11 (Segmentation fault: Sent by the kernel at address (nil))
[n3298:28132:0:28132] Caught signal 11 (Segmentation fault: Sent by the kernel at address (nil))
[n3298:28150:0:28150] Caught signal 11 (Segmentation fault: Sent by the kernel at address (nil))
[n3298:28141:0:28141] Caught signal 11 (Segmentation fault: Sent by the kernel at address (nil))
[n3298:28146:0:28146] Caught signal 11 (Segmentation fault: Sent by the kernel at address (nil))
[n3298:28135:0:28135] Caught signal 11 (Segmentation fault: Sent by the kernel at address (nil))
[n3298:28133:0:28133] Caught signal 11 (Segmentation fault: Sent by the kernel at address (nil))
[n3298:28158:0:28158] Caught signal 11 (Segmentation fault: Sent by the kernel at address (nil))
[n3298:28149:0:28149] Caught signal 11 (Segmentation fault: Sent by the kernel at address (nil))
[n3298:28136:0:28136] Caught signal 11 (Segmentation fault: Sent by the kernel at address (nil))
==== backtrace (tid: 28134) ====
0 0x0000000000012b30 .annobin_sigaction.c() sigaction.c:0
1 0x0000000000086111 __GI___libc_free() :0
2 0x0000000001ebb4b3 for_dealloc_allocatable() ???:0
3 0x0000000001e63303 do_deallocate_all() for_alloc_copy.c:0
4 0x0000000001e63b29 for_dealloc_all_nocheck() ???:0
5 0x00000000014e9c3b mlwf_mp_calc_wannier_trafo_proj_() ???:0
6 0x00000000014e79c3 mlwf_mp_mlwf_trafo_run_() ???:0
7 0x00000000014c7645 mlwf_mp_mlwf_main_() ???:0
8 0x0000000001ccef36 MAIN__() ???:0
9 0x000000000041b322 main() ???:0
10 0x00000000000234a3 __libc_start_main() ???:0
11 0x000000000041b22e _start() ???:0
=================================
[n3298:28137:0:28137] Caught signal 11 (Segmentation fault: Sent by the kernel at address (nil))
[n3298:28143:0:28143] Caught signal 11 (Segmentation fault: Sent by the kernel at address (nil))
[n3298:28130:0:28130] Caught signal 11 (Segmentation fault: Sent by the kernel at address (nil))
[n3298:28161:0:28161] Caught signal 11 (Segmentation fault: Sent by the kernel at address (nil))
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
vasp_std 0000000001E8428A for__signal_handl Unknown Unknown
libpthread-2.28.s 0000146F9CFD2B30 Unknown Unknown Unknown
libc-2.28.so 0000146F9C8FF111 cfree Unknown Unknown
vasp_std 0000000001EBB4B3 for_dealloc_alloc Unknown Unknown
vasp_std 0000000001E63303 Unknown Unknown Unknown
vasp_std 0000000001E63B29 for_dealloc_all_n Unknown Unknown
vasp_std 00000000014E9C3B Unknown Unknown Unknown
vasp_std 00000000014E79C3 Unknown Unknown Unknown
vasp_std 00000000014C7645 Unknown Unknown Unknown
vasp_std 0000000001CCEF36 Unknown Unknown Unknown
vasp_std 000000000041B322 Unknown Unknown Unknown
libc-2.28.so 0000146F9C89C4A3 __libc_start_main Unknown Unknown
vasp_std 000000000041B22E Unknown Unknown Unknown
[n3298:28148:0:28148] Caught signal 11 (Segmentation fault: Sent by the kernel at address (nil))
[n3298:28166:0:28166] Caught signal 11 (Segmentation fault: Sent by the kernel at address (nil))
[n3298:28168:0:28168] Caught signal 11 (Segmentation fault: Sent by the kernel at address (nil))
[n3298:28138:0:28138] Caught signal 11 (Segmentation fault: Sent by the kernel at address (nil))
==== backtrace (tid: 28142) ====
0 0x0000000000012b30 .annobin_sigaction.c() sigaction.c:0
1 0x0000000000086111 __GI___libc_free() :0
2 0x0000000001ebb4b3 for_dealloc_allocatable() ???:0
3 0x0000000001e63303 do_deallocate_all() for_alloc_copy.c:0
4 0x0000000001e63b29 for_dealloc_all_nocheck() ???:0
5 0x00000000014e9c3b mlwf_mp_calc_wannier_trafo_proj_() ???:0
6 0x00000000014e79c3 mlwf_mp_mlwf_trafo_run_() ???:0
7 0x00000000014c7645 mlwf_mp_mlwf_main_() ???:0
8 0x0000000001ccef36 MAIN__() ???:0
9 0x000000000041b322 main() ???:0
10 0x00000000000234a3 __libc_start_main() ???:0
11 0x000000000041b22e _start() ???:0
=================================
==== backtrace (tid: 28144) ====
0 0x0000000000012b30 .annobin_sigaction.c() sigaction.c:0
1 0x0000000000086111 __GI___libc_free() :0
2 0x0000000001ebb4b3 for_dealloc_allocatable() ???:0
3 0x0000000001e63303 do_deallocate_all() for_alloc_copy.c:0
4 0x0000000001e63b29 for_dealloc_all_nocheck() ???:0
5 0x00000000014e9c3b mlwf_mp_calc_wannier_trafo_proj_() ???:0
6 0x00000000014e79c3 mlwf_mp_mlwf_trafo_run_() ???:0
7 0x00000000014c7645 mlwf_mp_mlwf_main_() ???:0
8 0x0000000001ccef36 MAIN__() ???:0
9 0x000000000041b322 main() ???:0
10 0x00000000000234a3 __libc_start_main() ???:0
11 0x000000000041b22e _start() ???:0
=================================
[n3298:28139:0:28139] Caught signal 11 (Segmentation fault: Sent by the kernel at address (nil))
[n3298:28140:0:28140] Caught signal 11 (Segmentation fault: Sent by the kernel at address (nil))
[n3298:28151:0:28151] Caught signal 11 (Segmentation fault: Sent by the kernel at address (nil))
[n3298:28156:0:28156] Caught signal 11 (Segmentation fault: Sent by the kernel at address (nil))
[n3298:28131:0:28131] Caught signal 11 (Segmentation fault: Sent by the kernel at address (nil))
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
vasp_std 0000000001E8428A for__signal_handl Unknown Unknown
libpthread-2.28.s 000014DDE0266B30 Unknown Unknown Unknown
libc-2.28.so 000014DDDFB93111 cfree Unknown Unknown
vasp_std 0000000001EBB4B3 for_dealloc_alloc Unknown Unknown
vasp_std 0000000001E63303 Unknown Unknown Unknown
vasp_std 0000000001E63B29 for_dealloc_all_n Unknown Unknown
vasp_std 00000000014E9C3B Unknown Unknown Unknown
vasp_std 00000000014E79C3 Unknown Unknown Unknown
vasp_std 00000000014C7645 Unknown Unknown Unknown
vasp_std 0000000001CCEF36 Unknown Unknown Unknown
vasp_std 000000000041B322 Unknown Unknown Unknown
libc-2.28.so 000014DDDFB304A3 __libc_start_main Unknown Unknown
vasp_std 000000000041B22E Unknown Unknown Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
vasp_std 0000000001E8428A for__signal_handl Unknown Unknown
libpthread-2.28.s 0000152947F21B30 Unknown Unknown Unknown
libc-2.28.so 000015294784E111 cfree Unknown Unknown
vasp_std 0000000001EBB4B3 for_dealloc_alloc Unknown Unknown
vasp_std 0000000001E63303 Unknown Unknown Unknown
vasp_std 0000000001E63B29 for_dealloc_all_n Unknown Unknown
vasp_std 00000000014E9C3B Unknown Unknown Unknown
vasp_std 00000000014E79C3 Unknown Unknown Unknown
vasp_std 00000000014C7645 Unknown Unknown Unknown
vasp_std 0000000001CCEF36 Unknown Unknown Unknown
vasp_std 000000000041B322 Unknown Unknown Unknown
libc-2.28.so 00001529477EB4A3 __libc_start_main Unknown Unknown
vasp_std 000000000041B22E Unknown Unknown Unknown
[n3298:28145:0:28145] Caught signal 11 (Segmentation fault: Sent by the kernel at address (nil))
[n3298:28157:0:28157] Caught signal 11 (Segmentation fault: Sent by the kernel at address (nil))
==== backtrace (tid: 28164) ====
0 0x0000000000012b30 .annobin_sigaction.c() sigaction.c:0
1 0x0000000000086111 __GI___libc_free() :0
2 0x0000000001ebb4b3 for_dealloc_allocatable() ???:0
3 0x0000000001e63303 do_deallocate_all() for_alloc_copy.c:0
4 0x0000000001e63b29 for_dealloc_all_nocheck() ???:0
5 0x00000000014e9c3b mlwf_mp_calc_wannier_trafo_proj_() ???:0
6 0x00000000014e79c3 mlwf_mp_mlwf_trafo_run_() ???:0
7 0x00000000014c7645 mlwf_mp_mlwf_main_() ???:0
8 0x0000000001ccef36 MAIN__() ???:0
9 0x000000000041b322 main() ???:0
10 0x00000000000234a3 __libc_start_main() ???:0
11 0x000000000041b22e _start() ???:0
=================================
[n3298:28147:0:28147] Caught signal 11 (Segmentation fault: Sent by the kernel at address (nil))
[n3298:28162:0:28162] Caught signal 11 (Segmentation fault: Sent by the kernel at address (nil))