TURBOMOLE Users Forum
TURBOMOLE Modules => Ridft, Rdgrad, Dscf, Grad => Topic started by: Dempsey on February 18, 2022, 02:11:09 PM
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Hello,
I performed open-shell calculations "u 65" on my Td structure using the $cosmo keyword. The vibrational frequency analysis was performed with NumForce -ri > force.out and revealed one imaginary mode with a2 symmetry -61.82 cm-1. In order to remove this mode I used screwer which dropped my structured from Td to T symmetry. Performing an ridft single point enegy calculation on this structure with $cosmo resulted in segmentation faults when the SCF energies are to be calculated. I had a similar problem to this on another S8 symmetry structure in the past too. I have already tried increasing $maxcor and $ricore from the default 500 MB to 2500 MB thinking it could be a memory issue.
I should mention that this calculation was performed at the def-SV(P)/pbe level. Below is an excerpt from ridft.out where the segmentation fault is occurring.
Starting SCF iterations
Multipoles:
mktayshl: transb used 214 times; moments skipped 0
mktayaux: transb used 187 times; moments skipped 0
COSMO: using sym. in pot. calc.
Overall gridpoints after grid construction = 17580
WARNING
Symm. of e-repr. not preserved in 512 cases
Max deviation in the symm. blocks: 601.454589792552
WARNING
Antisymm. of e-repr. not preserved in 66 cases
Max deviation in the antis. blocks: 616.493740310000
WARNING
Symm. of e-repr. not preserved in 4 cases
Max deviation in the symm. blocks: 9.487010905206425E+170
WARNING
Antisymm. of e-repr. not preserved in 8 cases
Max deviation in the antis. blocks: 9.487010905206425E+170
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
ridft_mpi 0000000002B0DE1D Unknown Unknown Unknown
libpthread-2.17.s 00002B5C0094C5F0 Unknown Unknown Unknown
libiomp5.so 00002B5BFFB1B90B __kmpc_bound_num_ Unknown Unknown
ridft_mpi 0000000000DC0011 get_num_threads_ 52 ompwrap.F
ridft_mpi 0000000000DF7A65 timex_ 49 timex.f
ridft_mpi 00000000004A17B5 riscf_ 2136 riscf.f
ridft_mpi 0000000000445837 MAIN__ 1738 ridft.f
ridft_mpi 000000000043181E Unknown Unknown Unknown
libc-2.17.so 00002B5C00B7B505 __libc_start_main Unknown Unknown
ridft_mpi 0000000000431729 Unknown Unknown Unknown
OMP: Error #13: Assertion failure at kmp_runtime.cpp(4117).
OMP: Hint: Please submit a bug report with this message, compile and run commands used, and machine configuration info including native compiler and operating system versions. Faster response will be obtained by including all program sources. For information on submitting this issue, please see http://www.intel.com/software/products/support/.
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
ridft_mpi 0000000002B0DE1D Unknown Unknown Unknown
libpthread-2.17.s 00002B13EAB545F0 Unknown Unknown Unknown
libiomp5.so 00002B13E9D2390B __kmpc_bound_num_ Unknown Unknown
ridft_mpi 0000000000DC0011 get_num_threads_ 52 ompwrap.F
ridft_mpi 0000000000DF7A65 timex_ 49 timex.f
ridft_mpi 00000000004A17B5 riscf_ 2136 riscf.f
ridft_mpi 0000000000445837 MAIN__ 1738 ridft.f
ridft_mpi 000000000043181E Unknown Unknown Unknown
libc-2.17.so 00002B13EAD83505 __libc_start_main Unknown Unknown
ridft_mpi 0000000000431729 Unknown Unknown Unknown
OMP: Error #13: Assertion failure at kmp_runtime.cpp(4117).
OMP: Hint: Please submit a bug report with this message, compile and run commands used, and machine configuration info including native compiler and operating system versions. Faster response will be obtained by including all program sources. For information on submitting this issue, please see http://www.intel.com/software/products/support/.
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
ridft_mpi 0000000002B0DE1D Unknown Unknown Unknown
libpthread-2.17.s 00002B14795D15F0 Unknown Unknown Unknown
libiomp5.so 00002B14787A090B __kmpc_bound_num_ Unknown Unknown
ridft_mpi 0000000000DC0011 get_num_threads_ 52 ompwrap.F
ridft_mpi 0000000000DF7A65 timex_ 49 timex.f
ridft_mpi 00000000004A17B5 riscf_ 2136 riscf.f
ridft_mpi 0000000000445837 MAIN__ 1738 ridft.f
ridft_mpi 000000000043181E Unknown Unknown Unknown
libc-2.17.so 00002B1479800505 __libc_start_main Unknown Unknown
ridft_mpi 0000000000431729 Unknown Unknown Unknown
OMP: Error #13: Assertion failure at kmp_runtime.cpp(4117).
OMP: Hint: Please submit a bug report with this message, compile and run commands used, and machine configuration info including native compiler and operating system versions. Faster response will be obtained by including all program sources. For information on submitting this issue, please see http://www.intel.com/software/products/support/.
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
ridft_mpi 0000000002B0DE1D Unknown Unknown Unknown
libpthread-2.17.s 00002B373AE0C5F0 Unknown Unknown Unknown
libiomp5.so 00002B3739FDB90B __kmpc_bound_num_ Unknown Unknown
ridft_mpi 0000000000DC0011 get_num_threads_ 52 ompwrap.F
ridft_mpi 0000000000DF7A65 timex_ 49 timex.f
ridft_mpi 00000000004A17B5 riscf_ 2136 riscf.f
ridft_mpi 0000000000445837 MAIN__ 1738 ridft.f
ridft_mpi 000000000043181E Unknown Unknown Unknown
libc-2.17.so 00002B373B03B505 __libc_start_main Unknown Unknown
ridft_mpi 0000000000431729 Unknown Unknown Unknown
OMP: Error #13: Assertion failure at kmp_runtime.cpp(4117).
OMP: Hint: Please submit a bug report with this message, compile and run commands used, and machine configuration info including native compiler and operating system versions. Faster response will be obtained by including all program sources. For information on submitting this issue, please see http://www.intel.com/software/products/support/.
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
ridft_mpi 0000000002B0DE1D Unknown Unknown Unknown
libpthread-2.17.s 00002B9EBBE785F0 Unknown Unknown Unknown
libiomp5.so 00002B9EBB04790B __kmpc_bound_num_ Unknown Unknown
ridft_mpi 0000000000DC0011 get_num_threads_ 52 ompwrap.F
ridft_mpi 0000000000DF7A65 timex_ 49 timex.f
ridft_mpi 00000000004A17B5 riscf_ 2136 riscf.f
ridft_mpi 0000000000445837 MAIN__ 1738 ridft.f
ridft_mpi 000000000043181E Unknown Unknown Unknown
libc-2.17.so 00002B9EBC0A7505 __libc_start_main Unknown Unknown
ridft_mpi 0000000000431729 Unknown Unknown Unknown
OMP: Error #13: Assertion failure at kmp_runtime.cpp(4117).
OMP: Hint: Please submit a bug report with this message, compile and run commands used, and machine configuration info including native compiler and operating system versions. Faster response will be obtained by including all program sources. For information on submitting this issue, please see http://www.intel.com/software/products/support/.
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
ridft_mpi 0000000002B0DE1D Unknown Unknown Unknown
libpthread-2.17.s 00002AC3D5D1D5F0 Unknown Unknown Unknown
libiomp5.so 00002AC3D4EEC90B __kmpc_bound_num_ Unknown Unknown
ridft_mpi 0000000000DC0011 get_num_threads_ 52 ompwrap.F
ridft_mpi 0000000000DF7A65 timex_ 49 timex.f
ridft_mpi 00000000004A17B5 riscf_ 2136 riscf.f
ridft_mpi 0000000000445837 MAIN__ 1738 ridft.f
ridft_mpi 000000000043181E Unknown Unknown Unknown
libc-2.17.so 00002AC3D5F4C505 __libc_start_main Unknown Unknown
ridft_mpi 0000000000431729 Unknown Unknown Unknown
OMP: Error #13: Assertion failure at kmp_runtime.cpp(4117).
OMP: Hint: Please submit a bug report with this message, compile and run commands used, and machine configuration info including native compiler and operating system versions. Faster response will be obtained by including all program sources. For information on submitting this issue, please see http://www.intel.com/software/products/support/.
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
ridft_mpi 0000000002B0DE1D Unknown Unknown Unknown
libpthread-2.17.s 00002ACCF5B0A5F0 Unknown Unknown Unknown
libiomp5.so 00002ACCF4CD990B __kmpc_bound_num_ Unknown Unknown
ridft_mpi 0000000000DC0011 get_num_threads_ 52 ompwrap.F
forrtl: severe (174): SIGSEGV, segmentation fault occurred
ridft_mpi 0000000000DF7A65 timex_ 49 timex.f
Image PC Routine Line Source
ridft_mpi 00000000004A17B5 riscf_ 2136 riscf.f
ridft_mpi 0000000002B0DE1D Unknown Unknown Unknown
libpthread-2.17.s 00002B375EAC05F0 Unknown Unknown Unknown
ridft_mpi 0000000000445837 MAIN__ 1738 ridft.f
libiomp5.so 00002B375DC8F90B __kmpc_bound_num_ Unknown Unknown
ridft_mpi 000000000043181E Unknown Unknown Unknown
ridft_mpi 0000000000DC0011 get_num_threads_ 52 ompwrap.F
ridft_mpi 0000000000DF7A65 timex_ 49 timex.f
libc-2.17.so 00002ACCF5D39505 __libc_start_main Unknown Unknown
ridft_mpi 00000000004A17B5 riscf_ 2136 riscf.f
ridft_mpi 0000000000431729 Unknown Unknown Unknown
ridft_mpi 0000000000445837 MAIN__ 1738 ridft.f
ridft_mpi 000000000043181E Unknown Unknown Unknown
libc-2.17.so 00002B375ECEF505 __libc_start_main Unknown Unknown
ridft_mpi 0000000000431729 Unknown Unknown Unknown
OMP: Error #13: Assertion failure at kmp_runtime.cpp(4117).
OMP: Hint: Please submit a bug report with this message, compile and run commands used, and machine configuration info including native compiler and operating system versions. Faster response will be obtained by including all program sources. For information on submitting this issue, please see http://www.intel.com/software/products/support/.
OMP: Error #13: Assertion failure at kmp_runtime.cpp(4117).
OMP: Hint: Please submit a bug report with this message, compile and run commands used, and machine configuration info including native compiler and operating system versions. Faster response will be obtained by including all program sources. For information on submitting this issue, please see http://www.intel.com/software/products/support/.
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
ridft_mpi 0000000002B0DE1D Unknown Unknown Unknown
libpthread-2.17.s 00002B297E0965F0 Unknown Unknown Unknown
libiomp5.so 00002B297D26590B __kmpc_bound_num_ Unknown Unknown
ridft_mpi 0000000000DC0011 get_num_threads_ 52 ompwrap.F
ridft_mpi 0000000000DF7A65 timex_ 49 timex.f
ridft_mpi 00000000004A17B5 riscf_ 2136 riscf.f
ridft_mpi 0000000000445837 MAIN__ 1738 ridft.f
ridft_mpi 000000000043181E Unknown Unknown Unknown
libc-2.17.so 00002B297E2C5505 __libc_start_main Unknown Unknown
ridft_mpi 0000000000431729 Unknown Unknown Unknown
OMP: Error #13: Assertion failure at kmp_runtime.cpp(4117).
OMP: Hint: Please submit a bug report with this message, compile and run commands used, and machine configuration info including native compiler and operating system versions. Faster response will be obtained by including all program sources. For information on submitting this issue, please see http://www.intel.com/software/products/support/.
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
ridft_mpi 0000000002B0DE1D Unknown Unknown Unknown
libpthread-2.17.s 00002B98F895B5F0 Unknown Unknown Unknown
libiomp5.so 00002B98F7B2A90B __kmpc_bound_num_ Unknown Unknown
ridft_mpi 0000000000DC0011 get_num_threads_ 52 ompwrap.F
ridft_mpi 0000000000DF7A65 timex_ 49 timex.f
ridft_mpi 00000000004A17B5 riscf_ 2136 riscf.f
ridft_mpi 0000000000445837 MAIN__ 1738 ridft.f
ridft_mpi 000000000043181E Unknown Unknown Unknown
libc-2.17.so 00002B98F8B8A505 __libc_start_main Unknown Unknown
ridft_mpi 0000000000431729 Unknown Unknown Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
ridft_mpi 0000000002B0DE1D Unknown Unknown Unknown
libpthread-2.17.s 00002B5D178F45F0 Unknown Unknown Unknown
libiomp5.so 00002B5D16AC390B __kmpc_bound_num_ Unknown Unknown
ridft_mpi 0000000000DC0011 get_num_threads_ 52 ompwrap.F
ridft_mpi 0000000000DF7A65 timex_ 49 timex.f
ridft_mpi 00000000004A17B5 riscf_ 2136 riscf.f
ridft_mpi 0000000000445837 MAIN__ 1738 ridft.f
ridft_mpi 000000000043181E Unknown Unknown Unknown
libc-2.17.so 00002B5D17B23505 __libc_start_main Unknown Unknown
ridft_mpi 0000000000431729 Unknown Unknown Unknown
OMP: Error #13: Assertion failure at kmp_runtime.cpp(4117).
OMP: Hint: Please submit a bug report with this message, compile and run commands used, and machine configuration info including native compiler and operating system versions. Faster response will be obtained by including all program sources. For information on submitting this issue, please see http://www.intel.com/software/products/support/.
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
ridft_mpi 0000000002B0DE1D Unknown Unknown Unknown
libpthread-2.17.s 00002AC28E1875F0 Unknown Unknown Unknown
libiomp5.so 00002AC28D35690B __kmpc_bound_num_ Unknown Unknown
ridft_mpi 0000000000DC0011 get_num_threads_ 52 ompwrap.F
ridft_mpi 0000000000DF7A65 timex_ 49 timex.f
ridft_mpi 00000000004A17B5 riscf_ 2136 riscf.f
ridft_mpi 0000000000445837 MAIN__ 1738 ridft.f
ridft_mpi 000000000043181E Unknown Unknown Unknown
libc-2.17.so 00002AC28E3B6505 __libc_start_main Unknown Unknown
ridft_mpi 0000000000431729 Unknown Unknown Unknown
OMP: Error #13: Assertion failure at kmp_runtime.cpp(4117).
OMP: Hint: Please submit a bug report with this message, compile and run commands used, and machine configuration info including native compiler and operating system versions. Faster response will be obtained by including all program sources. For information on submitting this issue, please see http://www.intel.com/software/products/support/.
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
ridft_mpi 0000000002B0DE1D Unknown Unknown Unknown
libpthread-2.17.s 00002B0F218C35F0 Unknown Unknown Unknown
libiomp5.so 00002B0F20A9290B __kmpc_bound_num_ Unknown Unknown
ridft_mpi 0000000000DC0011 get_num_threads_ 52 ompwrap.F
ridft_mpi 0000000000DF7A65 timex_ 49 timex.f
ridft_mpi 00000000004A17B5 riscf_ 2136 riscf.f
ridft_mpi 0000000000445837 MAIN__ 1738 ridft.f
ridft_mpi 000000000043181E Unknown Unknown Unknown
libc-2.17.so 00002B0F21AF2505 __libc_start_main Unknown Unknown
ridft_mpi 0000000000431729 Unknown Unknown Unknown
OMP: Error #13: Assertion failure at kmp_runtime.cpp(4117).
OMP: Hint: Please submit a bug report with this message, compile and run commands used, and machine configuration info including native compiler and operating system versions. Faster response will be obtained by including all program sources. For information on submitting this issue, please see http://www.intel.com/software/products/support/.
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
ridft_mpi 0000000002B0DE1D Unknown Unknown Unknown
libpthread-2.17.s 00002B63E81295F0 Unknown Unknown Unknown
libiomp5.so 00002B63E72F890B __kmpc_bound_num_ Unknown Unknown
ridft_mpi 0000000000DC0011 get_num_threads_ 52 ompwrap.F
ridft_mpi 0000000000DF7A65 timex_ 49 timex.f
ridft_mpi 00000000004A17B5 riscf_ 2136 riscf.f
ridft_mpi 0000000000445837 MAIN__ 1738 ridft.f
ridft_mpi 000000000043181E Unknown Unknown Unknown
libc-2.17.so 00002B63E8358505 __libc_start_main Unknown Unknown
ridft_mpi 0000000000431729 Unknown Unknown Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
ridft_mpi 0000000002B0DE1D Unknown Unknown Unknown
libpthread-2.17.s 00002AC772A565F0 Unknown Unknown Unknown
libiomp5.so 00002AC771C2590B __kmpc_bound_num_ Unknown Unknown
ridft_mpi 0000000000DC0011 get_num_threads_ 52 ompwrap.F
ridft_mpi 0000000000DF7A65 timex_ 49 timex.f
ridft_mpi 00000000004A17B5 riscf_ 2136 riscf.f
OMP: Error #13: Assertion failure at kmp_runtime.cpp(4117).
OMP: Hint: Please submit a bug report with this message, compile and run commands used, and machine configuration info including native compiler and operating system versions. Faster response will be obtained by including all program sources. For information on submitting this issue, please see http://www.intel.com/software/products/support/.
ridft_mpi 0000000000445837 MAIN__ 1738 ridft.f
ridft_mpi 000000000043181E Unknown Unknown Unknown
libc-2.17.so 00002AC772C85505 __libc_start_main Unknown Unknown
ridft_mpi 0000000000431729 Unknown Unknown Unknown
OMP: Error #13: Assertion failure at kmp_runtime.cpp(4117).
OMP: Hint: Please submit a bug report with this message, compile and run commands used, and machine configuration info including native compiler and operating system versions. Faster response will be obtained by including all program sources. For information on submitting this issue, please see http://www.intel.com/software/products/support/.
OMP: Error #13: Assertion failure at kmp_runtime.cpp(4117).
OMP: Hint: Please submit a bug report with this message, compile and run commands used, and machine configuration info including native compiler and operating system versions. Faster response will be obtained by including all program sources. For information on submitting this issue, please see http://www.intel.com/software/products/support/.
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
ridft_mpi 0000000002B0DE1D Unknown Unknown Unknown
libpthread-2.17.s 00002AD4ACB995F0 Unknown Unknown Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
libiomp5.so 00002AD4ABD6890B __kmpc_bound_num_ Unknown Unknown
ridft_mpi 0000000000DC0011 get_num_threads_ 52 ompwrap.F
Image PC Routine Line Source
ridft_mpi 0000000000DF7A65 timex_ 49 timex.f
ridft_mpi 0000000002B0DE1D Unknown Unknown Unknown
ridft_mpi 00000000004A17B5 riscf_ 2136 riscf.f
libpthread-2.17.s 00002B54DD3265F0 Unknown Unknown Unknown
ridft_mpi 0000000000445837 MAIN__ 1738 ridft.f
libiomp5.so 00002B54DC4F590B __kmpc_bound_num_ Unknown Unknown
ridft_mpi 000000000043181E Unknown Unknown Unknown
ridft_mpi 0000000000DC0011 get_num_threads_ 52 ompwrap.F
libc-2.17.so 00002AD4ACDC8505 __libc_start_main Unknown Unknown
ridft_mpi 0000000000DF7A65 timex_ 49 timex.f
ridft_mpi 0000000000431729 Unknown Unknown Unknown
ridft_mpi 00000000004A17B5 riscf_ 2136 riscf.f
ridft_mpi 0000000000445837 MAIN__ 1738 ridft.f
forrtl: severe (174): SIGSEGV, segmentation fault occurred
ridft_mpi 000000000043181E Unknown Unknown Unknown
Image PC Routine Line Source
libc-2.17.so 00002B54DD555505 __libc_start_main Unknown Unknown
ridft_mpi 0000000002B0DE1D Unknown Unknown Unknown
ridft_mpi 0000000000431729 Unknown Unknown Unknown
libpthread-2.17.s 00002B209022B5F0 Unknown Unknown Unknown
libiomp5.so 00002B208F3FA90B __kmpc_bound_num_ Unknown Unknown
ridft_mpi 0000000000DC0011 get_num_threads_ 52 ompwrap.F
ridft_mpi 0000000000DF7A65 timex_ 49 timex.f
ridft_mpi 00000000004A17B5 riscf_ 2136 riscf.f
ridft_mpi 0000000000445837 MAIN__ 1738 ridft.f
ridft_mpi 000000000043181E Unknown Unknown Unknown
libc-2.17.so 00002B209045A505 __libc_start_main Unknown Unknown
ridft_mpi 0000000000431729 Unknown Unknown Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
ridft_mpi 0000000002B0DE1D Unknown Unknown Unknown
libpthread-2.17.s 00002AF959D575F0 Unknown Unknown Unknown
libiomp5.so 00002AF958F2690B __kmpc_bound_num_ Unknown Unknown
ridft_mpi 0000000000DC0011 get_num_threads_ 52 ompwrap.F
ridft_mpi 0000000000DF7A65 timex_ 49 timex.f
ridft_mpi 00000000004A17B5 riscf_ 2136 riscf.f
ridft_mpi 0000000000445837 MAIN__ 1738 ridft.f
ridft_mpi 000000000043181E Unknown Unknown Unknown
libc-2.17.so 00002AF959F86505 __libc_start_main Unknown Unknown
ridft_mpi 0000000000431729 Unknown Unknown Unknown
OMP: Error #13: Assertion failure at kmp_runtime.cpp(4117).
OMP: Hint: Please submit a bug report with this message, compile and run commands used, and machine configuration info including native compiler and operating system versions. Faster response will be obtained by including all program sources. For information on submitting this issue, please see http://www.intel.com/software/products/support/.
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
ridft_mpi 0000000002B0DE1D Unknown Unknown Unknown
libpthread-2.17.s 00002AE3A8CA75F0 Unknown Unknown Unknown
libiomp5.so 00002AE3A7E7690B __kmpc_bound_num_ Unknown Unknown
ridft_mpi 0000000000DC0011 get_num_threads_ 52 ompwrap.F
ridft_mpi 0000000000DF7A65 timex_ 49 timex.f
ridft_mpi 00000000004A17B5 riscf_ 2136 riscf.f
ridft_mpi 0000000000445837 MAIN__ 1738 ridft.f
ridft_mpi 000000000043181E Unknown Unknown Unknown
libc-2.17.so 00002AE3A8ED6505 __libc_start_main Unknown Unknown
ridft_mpi 0000000000431729 Unknown Unknown Unknown
OMP: Error #13: Assertion failure at kmp_runtime.cpp(4117).
OMP: Hint: Please submit a bug report with this message, compile and run commands used, and machine configuration info including native compiler and operating system versions. Faster response will be obtained by including all program sources. For information on submitting this issue, please see http://www.intel.com/software/products/support/.
OMP: Error #13: Assertion failure at kmp_runtime.cpp(4117).
OMP: Hint: Please submit a bug report with this message, compile and run commands used, and machine configuration info including native compiler and operating system versions. Faster response will be obtained by including all program sources. For information on submitting this issue, please see http://www.intel.com/software/products/support/.
OMP: Error #13: Assertion failure at kmp_runtime.cpp(4117).
OMP: Hint: Please submit a bug report with this message, compile and run commands used, and machine configuration info including native compiler and operating system versions. Faster response will be obtained by including all program sources. For information on submitting this issue, please see http://www.intel.com/software/products/support/.
OMP: Error #13: Assertion failure at kmp_runtime.cpp(4117).
OMP: Hint: Please submit a bug report with this message, compile and run commands used, and machine configuration info including native compiler and operating system versions. Faster response will be obtained by including all program sources. For information on submitting this issue, please see http://www.intel.com/software/products/support/.
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
ridft_mpi 0000000002B0DE1D Unknown Unknown Unknown
libpthread-2.17.s 00002AADA41A45F0 Unknown Unknown Unknown
libiomp5.so 00002AADA337390B __kmpc_bound_num_ Unknown Unknown
ridft_mpi 0000000000DC0011 get_num_threads_ 52 ompwrap.F
ridft_mpi 0000000000DF7A65 timex_ 49 timex.f
ridft_mpi 00000000004A17B5 riscf_ 2136 riscf.f
ridft_mpi 0000000000445837 MAIN__ 1738 ridft.f
ridft_mpi 000000000043181E Unknown Unknown Unknown
libc-2.17.so 00002AADA43D3505 __libc_start_main Unknown Unknown
ridft_mpi 0000000000431729 Unknown Unknown Unknown
OMP: Error #13: Assertion failure at kmp_runtime.cpp(4117).
OMP: Hint: Please submit a bug report with this message, compile and run commands used, and machine configuration info including native compiler and operating system versions. Faster response will be obtained by including all program sources. For information on submitting this issue, please see http://www.intel.com/software/products/support/.
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
ridft_mpi 0000000002B0DE1D Unknown Unknown Unknown
libpthread-2.17.s 00002B1D8F2915F0 Unknown Unknown Unknown
libiomp5.so 00002B1D8E46090B __kmpc_bound_num_ Unknown Unknown
ridft_mpi 0000000000DC0011 get_num_threads_ 52 ompwrap.F
ridft_mpi 0000000000DF7A65 timex_ 49 timex.f
ridft_mpi 00000000004A17B5 riscf_ 2136 riscf.f
ridft_mpi 0000000000445837 MAIN__ 1738 ridft.f
ridft_mpi 000000000043181E Unknown Unknown Unknown
libc-2.17.so 00002B1D8F4C0505 __libc_start_main Unknown Unknown
ridft_mpi 0000000000431729 Unknown Unknown Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
ridft_mpi 0000000002B0DE1D Unknown Unknown Unknown
libpthread-2.17.s 00002B2A5EEA15F0 Unknown Unknown Unknown
libiomp5.so 00002B2A5E07090B __kmpc_bound_num_ Unknown Unknown
ridft_mpi 0000000000DC0011 get_num_threads_ 52 ompwrap.F
ridft_mpi 0000000000DF7A65 timex_ 49 timex.f
forrtl: severe (174): SIGSEGV, segmentation fault occurred
ridft_mpi 00000000004A17B5 riscf_ 2136 riscf.f
ridft_mpi 0000000000445837 MAIN__ 1738 ridft.f
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
ridft_mpi 000000000043181E Unknown Unknown Unknown
Image PC Routine Line Source
ridft_mpi 0000000002B0DE1D Unknown Unknown Unknown
libc-2.17.so 00002B2A5F0D0505 __libc_start_main Unknown Unknown
ridft_mpi 0000000002B0DE1D Unknown Unknown Unknown
libpthread-2.17.s 00002B212DF3F5F0 Unknown Unknown Unknown
ridft_mpi 0000000000431729 Unknown Unknown Unknown
libpthread-2.17.s 00002B507610D5F0 Unknown Unknown Unknown
libiomp5.so 00002B212D10E90B __kmpc_bound_num_ Unknown Unknown
libiomp5.so 00002B50752DC90B __kmpc_bound_num_ Unknown Unknown
ridft_mpi 0000000000DC0011 get_num_threads_ 52 ompwrap.F
ridft_mpi 0000000000DC0011 get_num_threads_ 52 ompwrap.F
ridft_mpi 0000000000DF7A65 timex_ 49 timex.f
ridft_mpi 0000000000DF7A65 timex_ 49 timex.f
ridft_mpi 00000000004A17B5 riscf_ 2136 riscf.f
ridft_mpi 00000000004A17B5 riscf_ 2136 riscf.f
forrtl: severe (174): SIGSEGV, segmentation fault occurred
ridft_mpi 0000000000445837 MAIN__ 1738 ridft.f
ridft_mpi 0000000000445837 MAIN__ 1738 ridft.f
Image PC Routine Line Source
ridft_mpi 000000000043181E Unknown Unknown Unknown
ridft_mpi 000000000043181E Unknown Unknown Unknown
ridft_mpi 0000000002B0DE1D Unknown Unknown Unknown
libc-2.17.so 00002B212E16E505 __libc_start_main Unknown Unknown
libpthread-2.17.s 00002AF81C5FE5F0 Unknown Unknown Unknown
OMP: Error #13: Assertion failure at kmp_runtime.cpp(4117).
OMP: Hint: Please submit a bug report with this message, compile and run commands used, and machine configuration info including native compiler and operating system versions. Faster response will be obtained by including all program sources. For information on submitting this issue, please see http://www.intel.com/software/products/support/.
ridft_mpi 0000000000431729 Unknown Unknown Unknown
libiomp5.so 00002AF81B7CD90B __kmpc_bound_num_ Unknown Unknown
ridft_mpi 0000000000DC0011 get_num_threads_ 52 ompwrap.F
ridft_mpi 0000000000DF7A65 timex_ 49 timex.f
libc-2.17.so 00002B507633C505 __libc_start_main Unknown Unknown
ridft_mpi 00000000004A17B5 riscf_ 2136 riscf.f
ridft_mpi 0000000000431729 Unknown Unknown Unknown
ridft_mpi 0000000000445837 MAIN__ 1738 ridft.f
ridft_mpi 000000000043181E Unknown Unknown Unknown
libc-2.17.so 00002AF81C82D505 __libc_start_main Unknown Unknown
ridft_mpi 0000000000431729 Unknown Unknown Unknown
OMP: Error #13: Assertion failure at kmp_runtime.cpp(4117).
OMP: Hint: Please submit a bug report with this message, compile and run commands used, and machine configuration info including native compiler and operating system versions. Faster response will be obtained by including all program sources. For information on submitting this issue, please see http://www.intel.com/software/products/support/.
OMP: Error #13: Assertion failure at kmp_runtime.cpp(4117).
OMP: Hint: Please submit a bug report with this message, compile and run commands used, and machine configuration info including native compiler and operating system versions. Faster response will be obtained by including all program sources. For information on submitting this issue, please see http://www.intel.com/software/products/support/.
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
ridft_mpi 0000000002B0DE1D Unknown Unknown Unknown
OMP: Error #13: Assertion failure at kmp_runtime.cpp(4117).
OMP: Hint: Please submit a bug report with this message, compile and run commands used, and machine configuration info including native compiler and operating system versions. Faster response will be obtained by including all program sources. For information on submitting this issue, please see http://www.intel.com/software/products/support/.
libpthread-2.17.s 00002ABB7D8805F0 Unknown Unknown Unknown
libiomp5.so 00002ABB7CA4F90B __kmpc_bound_num_ Unknown Unknown
ridft_mpi 0000000000DC0011 get_num_threads_ 52 ompwrap.F
ridft_mpi 0000000000DF7A65 timex_ 49 timex.f
ridft_mpi 00000000004A17B5 riscf_ 2136 riscf.f
ridft_mpi 0000000000445837 MAIN__ 1738 ridft.f
ridft_mpi 000000000043181E Unknown Unknown Unknown
libc-2.17.so 00002ABB7DAAF505 __libc_start_main Unknown Unknown
ridft_mpi 0000000000431729 Unknown Unknown Unknown
OMP: Error #13: Assertion failure at kmp_runtime.cpp(4117).
OMP: Hint: Please submit a bug report with this message, compile and run commands used, and machine configuration info including native compiler and operating system versions. Faster response will be obtained by including all program sources. For information on submitting this issue, please see http://www.intel.com/software/products/support/.
OMP: Error #13: Assertion failure at kmp_runtime.cpp(4117).
OMP: Hint: Please submit a bug report with this message, compile and run commands used, and machine configuration info including native compiler and operating system versions. Faster response will be obtained by including all program sources. For information on submitting this issue, please see http://www.intel.com/software/products/support/.
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
ridft_mpi 0000000002B0DE1D Unknown Unknown Unknown
libpthread-2.17.s 00002AC2ABEB35F0 Unknown Unknown Unknown
libiomp5.so 00002AC2AB08290B __kmpc_bound_num_ Unknown Unknown
ridft_mpi 0000000000DC0011 get_num_threads_ 52 ompwrap.F
ridft_mpi 0000000000DF7A65 timex_ 49 timex.f
ridft_mpi 00000000004A17B5 riscf_ 2136 riscf.f
ridft_mpi 0000000000445837 MAIN__ 1738 ridft.f
ridft_mpi 000000000043181E Unknown Unknown Unknown
libc-2.17.so 00002AC2AC0E2505 __libc_start_main Unknown Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
ridft_mpi 0000000000431729 Unknown Unknown Unknown
Image PC Routine Line Source
ridft_mpi 0000000002B0DE1D Unknown Unknown Unknown
libpthread-2.17.s 00002B2CAFA825F0 Unknown Unknown Unknown
libiomp5.so 00002B2CAEC5190B __kmpc_bound_num_ Unknown Unknown
ridft_mpi 0000000000DC0011 get_num_threads_ 52 ompwrap.F
ridft_mpi 0000000000DF7A65 timex_ 49 timex.f
ridft_mpi 00000000004A17B5 riscf_ 2136 riscf.f
ridft_mpi 0000000000445837 MAIN__ 1738 ridft.f
ridft_mpi 000000000043181E Unknown Unknown Unknown
libc-2.17.so 00002B2CAFCB1505 __libc_start_main Unknown Unknown
ridft_mpi 0000000000431729 Unknown Unknown Unknown
OMP: Error #13: Assertion failure at kmp_runtime.cpp(4117).
OMP: Hint: Please submit a bug report with this message, compile and run commands used, and machine configuration info including native compiler and operating system versions. Faster response will be obtained by including all program sources. For information on submitting this issue, please see http://www.intel.com/software/products/support/.
OMP: Error #13: Assertion failure at kmp_runtime.cpp(4117).
OMP: Hint: Please submit a bug report with this message, compile and run commands used, and machine configuration info including native compiler and operating system versions. Faster response will be obtained by including all program sources. For information on submitting this issue, please
I can provide more information if required, thank you for your time.
Best,
Dempsey
-
Hello,
which Turbomole version is that?
Did you try the serial version or the SMP parallel version instead (export PARA_ARCH=SMP)?
-
Hello,
This is Turbomole 7.3. I have now tried to run it with SMP but it seems as though ridft_mpi is being called regardless... I'm quite new to HPC so apologies if I misunderstand anything.
I have tried submitting my job like this:
#!/bin/bash --login
#SBATCH -p multicore
#SBATCH -n 40
module load turbomole/7.3-smp
export PARA_ARCH=SMP
ridft > ridft.out
But ridft.out begins by calling ridft_mpi:
STARTING ridft ON 2 PROCESSORS!
RUNNING PROGRAM /opt/software/RI/non-eb/apps/binapps/turbomole/7.3/TURBOMOLE/bin/em64t-unknown-linux-gnu_smp/ridft_mpi.
And once again it gets to the SCF section and fails:
r i d f t
DFT program with RI approximation
for coulomb part
References:
TURBOMOLE:
R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and
C. Koelmel
Electronic structure calculations on workstation
computers: the program system TURBOMOLE
Chem. Phys. Lett. 162: 165 (1989)
Density Functional:
O. Treutler and R. Ahlrichs
Efficient Molecular Numerical Integration Schemes
J. Chem. Phys. 102: 346 (1995)
Parallel Version:
Performance of parallel TURBOMOLE for Density
Functional Calculations
M. v. Arnim and R. Ahlrichs
J. Comp. Chem. 19: 1746 (1998)
RI-J Method:
Auxiliary Basis Sets to approximate Coulomb
Potentials
Chem. Phys. Lett. 240: 283 (1995)
K. Eichkorn, O. Treutler, H. Oehm, M. Haeser
and R. Ahlrichs
Chem. Phys. Lett. 242: 652 (1995)
Auxiliary Basis Sets for Main Row Atoms and their
Use to approximate Coulomb Potentials
K. Eichkorn, F. Weigend, O. Treutler and
R. Ahlrichs
Theo. Chem. Acc. 97: 119 (1997)
Accurate Coulomb-fitting basis sets for H to Rn
F. Weigend
Phys. Chem. Chem. Phys. 8: 1057 (2006)
Multipole accelerated RI-J (MARI-J):
Fast evaluation of the Coulomb potential for
electron densities using multipole accelerated
resolution of identity approximation
M. Sierka, A. Hogekamp and R. Ahlrichs
J. Chem. Phys. 118: 9136 (2003)
RI-JK Method:
A fully direct RI-HF algorithm: Implementation,
optimised auxiliary basis sets, demonstration of
accuracy and efficiency
F. Weigend
Phys. Chem. Chem. Phys. 4: 4285 (2002)
Two-component HF and DFT with spin-orbit coupling:
Self-consistent treatment of spin-orbit
interactions with efficient Hartree-Fock and
density functional methods
M. K. Armbruster, F. Weigend, C. van Wüllen and
W. Klopper
Phys. Chem. Chem. Phys. 10: 1748 (2008)
Two-component difference density and DIIS algorithm
Efficient two-component self-consistent field
procedures and gradients: implementation in
TURBOMOLE and application to Au20-
A. Baldes, F. Weigend
Mol. Phys. 111: 2617 (2013)
Relativistic all-electron 2c calculations
An efficient implementation of two-component
relativistic exact-decoupling methods for large
molecules
D. Peng, N. Middendorf, F. Weigend, M. Reiher
J. Chem. Phys. 138: 184105 (2013)
Finite nucleus model and SNSO approximation
Efficient implementation of one- and two-
component analytical energy gradients in exact
two-component theory
Y. J. Franzke, N. Middendorf, F. Weigend
J. Chem. Phys. 148: 104110 (2018)
********** GlobalArray OPTION SETTINGS : **********
*****************************************************
+--------------------------------------------------+
| general information about current run |
+--------------------------------------------------+
SCF run will be profiled !
UHF modus switched on !
PBE functional
exchange: LDA + PBE
correlation: LDA (PW) + PBE
A DFT calculation using the RI-J approximation will be carried out.
Allocatable memory for RI due to $ricore (MB): 500
Multipole approximation for Coulomb integrals is used
+--------------------------------------------------+
| Atomic coordinate, charge and isotop information |
+--------------------------------------------------+
atomic coordinates atom charge isotop
0.00000000 0.00000000 -8.87528039 na 11.000 0
0.00000000 8.87528039 0.00000000 na 11.000 0
8.87528039 0.00000000 0.00000000 na 11.000 0
0.00000000 0.00000000 8.87528039 na 11.000 0
-0.57624118 4.49011477 -4.58756077 fe 26.000 0
4.49011477 4.58756077 0.57624118 fe 26.000 0
0.57624118 4.49011477 4.58756077 fe 26.000 0
-4.49011477 4.58756077 -0.57624118 fe 26.000 0
4.58756077 0.57624118 4.49011477 fe 26.000 0
-4.58756077 0.57624118 -4.49011477 fe 26.000 0
0.00000000 0.00000000 0.00000000 fe 26.000 0
2.00938510 2.00938510 2.00938510 o 8.000 0
-2.00938510 2.00938510 -2.00938510 o 8.000 0
-2.37564502 2.61870500 6.29391487 o 8.000 0
-6.29391487 2.37564502 2.61870500 o 8.000 0
-2.61870500 6.29391487 2.37564502 o 8.000 0
2.74544931 6.84112532 2.95295560 o 8.000 0
2.61870500 6.29391487 -2.37564502 o 8.000 0
2.37564502 2.61870500 -6.29391487 o 8.000 0
6.84112532 2.95295560 2.74544931 o 8.000 0
-2.95295560 2.74544931 -6.84112532 o 8.000 0
2.95295560 2.74544931 6.84112532 o 8.000 0
-2.74544931 6.84112532 -2.95295560 o 8.000 0
-6.84112532 2.95295560 -2.74544931 o 8.000 0
0.00000000 -8.87528039 0.00000000 na 11.000 0
-8.87528039 0.00000000 0.00000000 na 11.000 0
0.57624118 -4.49011477 -4.58756077 fe 26.000 0
-4.49011477 -4.58756077 0.57624118 fe 26.000 0
-0.57624118 -4.49011477 4.58756077 fe 26.000 0
4.49011477 -4.58756077 -0.57624118 fe 26.000 0
-4.58756077 -0.57624118 4.49011477 fe 26.000 0
4.58756077 -0.57624118 -4.49011477 fe 26.000 0
-2.00938510 -2.00938510 2.00938510 o 8.000 0
2.00938510 -2.00938510 -2.00938510 o 8.000 0
2.37564502 -2.61870500 6.29391487 o 8.000 0
6.29391487 -2.37564502 2.61870500 o 8.000 0
2.61870500 -6.29391487 2.37564502 o 8.000 0
-6.29391487 -2.37564502 -2.61870500 o 8.000 0
-2.74544931 -6.84112532 2.95295560 o 8.000 0
-2.61870500 -6.29391487 -2.37564502 o 8.000 0
-2.37564502 -2.61870500 -6.29391487 o 8.000 0
-6.84112532 -2.95295560 2.74544931 o 8.000 0
2.95295560 -2.74544931 -6.84112532 o 8.000 0
-2.95295560 -2.74544931 6.84112532 o 8.000 0
2.74544931 -6.84112532 -2.95295560 o 8.000 0
6.84112532 -2.95295560 -2.74544931 o 8.000 0
6.29391487 2.37564502 -2.61870500 o 8.000 0
6.78021699 3.70935325 -3.81697164 h 1.000 0
3.70935325 3.81697164 -6.78021699 h 1.000 0
6.78021699 -3.70935325 3.81697164 h 1.000 0
3.70935325 -3.81697164 6.78021699 h 1.000 0
-3.81697164 6.78021699 3.70935325 h 1.000 0
-3.70935325 3.81697164 6.78021699 h 1.000 0
-3.70935325 -3.81697164 -6.78021699 h 1.000 0
-3.81697164 -6.78021699 -3.70935325 h 1.000 0
-6.78021699 -3.70935325 -3.81697164 h 1.000 0
-6.78021699 3.70935325 3.81697164 h 1.000 0
3.81697164 6.78021699 -3.70935325 h 1.000 0
3.81697164 -6.78021699 3.70935325 h 1.000 0
center of nuclear mass : -0.00000000 -0.00000000 -0.00000000
center of nuclear charge: 0.00000000 -0.00000000 0.00000000
+--------------------------------------------------+
| basis set information |
+--------------------------------------------------+
we will work with the 1s 3p 5d 7f 9g ... basis set
...i.e. with spherical basis functions...
type atoms prim cont basis
---------------------------------------------------------------------------
na 6 28 10 def-SV(P) [4s2p|10s6p]
fe 13 66 24 def-SV(P) [5s3p2d|14s9p5d]
o 28 24 14 def-SV(P) [3s2p1d|7s4p1d]
h 12 4 2 def-SV(P) [2s|4s]
---------------------------------------------------------------------------
total: 59 1746 788
---------------------------------------------------------------------------
total number of primitive shells : 60
total number of contracted shells : 358
total number of cartesian basis functions : 842
total number of SCF-basis functions : 788
integral neglect threshold : 0.40E-10
integral storage threshold THIZE : 0.10E-04
integral storage threshold THIME : 5
RI-J AUXILIARY BASIS SET information:
we will work with the 1s 3p 5d 7f 9g ... basis set
...i.e. with spherical basis functions...
type atoms prim cont basis
---------------------------------------------------------------------------
na 6 51 28 def-SV(P) [5s2p2d1f|12s4p4d1f]
fe 13 105 67 def-SV(P) [6s4p2d3f2g|16s4p4d3f4g]
o 28 39 37 def-SV(P) [6s3p3d1f|8s3p3d1f]
h 12 10 5 def-SV(P) [2s1p|4s2p]
---------------------------------------------------------------------------
total: 59 2883 2135
---------------------------------------------------------------------------
total number of primitive shells : 73
total number of contracted shells : 681
total number of cartesian basis functions : 2632
total number of SCF-basis functions : 2135
symmetry group of the molecule : t
the group has the following generators :
c2(z)
c3(1,1,1)
12 symmetry operations found
there are 3 real representations : a e t
maximum number of shells which are related by symmetry : 12
==============================================================================
COSMO switched on
==============================================================================
COSMO stati: segments per atom: H 32 other atoms 92
COSMO statistics: nps 1554 npspher: 714
COSMO surface:
number of segments: 1554
area (bohr**2): 1521.100021
volume (bohr**3): 4997.778238
COSMO: check number of disjunct cavities:
... OK contiguous cavity found
sym. distinct segments: 147
sym. dist. seg. on spheres: 77
min. distance between points: 0.326689
max. symmetrization distance error: 0.000070
Surface grid was constructed by projection of gridpoints of symmetry distict atoms.
This may lead to differences compared to C1 results.
mo occupation :
irrep mo's occupied
a 71 33
e 132 58
t 195 87
number of basis functions : 788
number of occupied orbitals : 352
------------------
density functional
------------------
PBE functional
exchange: LDA + PBE
correlation: LDA (PW) + PBE
iterations will be done with small grid
spherical integration : Lebedev's spherical grid
spherical gridsize : 4
i.e. gridpoints : 434
value for diffuse not defined
radial integration : Chebyshev 2nd kind (scaling 3)
radial gridsize : 6
integration cells : 7
partition function : becke
partition sharpness : 3
biggest AO integral is expected to be 16.005642089
------------------------
RI-J - INFORMATION
------------------------
+---------------- Multipole Accelerated RI-J ---------------+
-------------------------------------------------------------
Number of bins for density partition : 8
Maximum multipole moment used : 14
Multipole precision parameter : 1.0000E-08
Threshold for moment summation : 1.0000E-24
Minimum separation between boxes : 0.0000E+00
Maximum allowed extent : 2.0000E+01
+-----------------------------------------------------------+
Extensions and centers of shell-pairs:
number of shells with a single center: 3183
number of shells with double centers: 137
Memory core needed for (P|Q) and Cholesky 1 MByte on GA
Memory core minimum needed except 3 MByte
****************************************
Memory allocated for RI-J 3 MByte
plus additional 1 MByte (pqmatrix) (GA)
****************************************
allocating par_xzuhag( 16.33 MB)
lpdrec:
Number of neglected batches: 10007
Number of calculated batches: 10423
------------------------
nuclear repulsion energy : 24285.9653564
------------------------
-----------------
-S,T+V- integrals
-----------------
1e-integrals will be neglected if expon. factor < 0.396908E-11
Difference densities algorithm switched on.
The maximal number of linear combinations of
difference densities is 20 .
DIIS switched on: error vector is FDS-SDF
Max. Iterations for DIIS is : 4
DIIS matrix (see manual)
Scaling factor of diagonals : 1.200
threshold for scaling factor : 0.000
scf convergence criterion : increment of total energy < .1000000D-05
and increment of one-electron energy < .1000000D-02
MOs are in ASCII format !
closed shell shift switched on
all occupied orbitals are shifted by 0.05000
reading orbital data $uhfmo_alpha from file alpha
orbital characterization : expanded
reading orbital data $uhfmo_beta from file beta
orbital characterization : expanded
stacho: isym= 1 dev_max=0.380393E-12 threshold=0.100000E-09
stacho: isym= 2 dev_max=0.172724E-13 threshold=0.100000E-09
stacho: isym= 3 dev_max=0.118017E-12 threshold=0.100000E-09
mo provided and orthogonalized by Cholesky decomposition
stacho: isym= 1 dev_max=0.380393E-12 threshold=0.100000E-09
stacho: isym= 2 dev_max=0.172724E-13 threshold=0.100000E-09
stacho: isym= 3 dev_max=0.118017E-12 threshold=0.100000E-09
mo provided and orthogonalized by Cholesky decomposition
DSCF restart information will be dumped onto file alpha
Starting SCF iterations
Multipoles:
mktayshl: transb used 428 times; moments skipped 0
mktayaux: transb used 374 times; moments skipped 0
COSMO: using sym. in pot. calc.
Overall gridpoints after grid construction = 17580
WARNING
Symm. of e-repr. not preserved in 510 cases
Max deviation in the symm. blocks: 4110.13023800500
WARNING
Antisymm. of e-repr. not preserved in 75 cases
Max deviation in the antis. blocks: 4714.69413111000
WARNING
Symm. of e-repr. not preserved in 5 cases
Max deviation in the symm. blocks: 3.529536965348538E+030
WARNING
Antisymm. of e-repr. not preserved in 9 cases
Max deviation in the antis. blocks: 9.487010905206425E+170
With the same segmentation fault though now it isn't listed within ridft.out but in my slurm output instead:
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
ridft_mpi 0000000002B0DE1D Unknown Unknown Unknown
libpthread-2.17.s 00002B283DD7F5F0 Unknown Unknown Unknown
libiomp5.so 00002B283CF4E90B __kmpc_bound_num_ Unknown Unknown
ridft_mpi 0000000000DC0011 get_num_threads_ 52 ompwrap.F
ridft_mpi 0000000000DF7A65 timex_ 49 timex.f
ridft_mpi 00000000004A17B5 riscf_ 2136 riscf.f
ridft_mpi 0000000000445837 MAIN__ 1738 ridft.f
ridft_mpi 000000000043181E Unknown Unknown Unknown
libc-2.17.so 00002B283DFAE505 __libc_start_main Unknown Unknown
ridft_mpi 0000000000431729 Unknown Unknown Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
ridft_mpi 0000000002B0DE1D Unknown Unknown Unknown
libpthread-2.17.s 00002B9899E085F0 Unknown Unknown Unknown
libiomp5.so 00002B9898FD790B __kmpc_bound_num_ Unknown Unknown
ridft_mpi 0000000000DC0011 get_num_threads_ 52 ompwrap.F
ridft_mpi 0000000000DF7A65 timex_ 49 timex.f
ridft_mpi 00000000004A17B5 riscf_ 2136 riscf.f
ridft_mpi 0000000000445837 MAIN__ 1738 ridft.f
ridft_mpi 000000000043181E Unknown Unknown Unknown
libc-2.17.so 00002B989A037505 __libc_start_main Unknown Unknown
ridft_mpi 0000000000431729 Unknown Unknown Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
ridft_mpi 0000000002B0DE1D Unknown Unknown Unknown
libpthread-2.17.s 00002B2CF60C15F0 Unknown Unknown Unknown
libiomp5.so 00002B2CF529090B __kmpc_bound_num_ Unknown Unknown
ridft_mpi 0000000000DC0011 get_num_threads_ 52 ompwrap.F
ridft_mpi 0000000000DF7A65 timex_ 49 timex.f
ridft_mpi 00000000004A17B5 riscf_ 2136 riscf.f
ridft_mpi 0000000000445837 MAIN__ 1738 ridft.f
ridft_mpi 000000000043181E Unknown Unknown Unknown
libc-2.17.so 00002B2CF62F0505 __libc_start_main Unknown Unknown
ridft_mpi 0000000000431729 Unknown Unknown Unknown
MPI Application rank 15 exited before MPI_Finalize() with status 174
forrtl: severe (174): SIGSEGV, segmentation fault occurred
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
forrtl: severe (174): SIGSEGV, segmentation fault occurred
forrtl: severe (174): SIGSEGV, segmentation fault occurred
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
ridft_mpi 0000000002B0DE1D Unknown Unknown Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
forrtl: severe (174): SIGSEGV, segmentation fault occurred
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
forrtl: severe (174): SIGSEGV, segmentation fault occurred
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Thanks,
Dempsey