Segmentation Faults Using COSMO

[Dempsey]

Hello,

I performed open-shell calculations "u 65" on my T_d 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 T_d 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.

Code: [Select]

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

[uwe]

Hello,

which Turbomole version is that?
Did you try the serial version or the SMP parallel version instead (export PARA_ARCH=SMP)?

[Dempsey]

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:

Code: [Select]

#!/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:

Code: [Select]

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:

Code: [Select]

                                  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:

Code: [Select]

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