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LCPQ / quantum_package

Set of quantum chemistry programs and libraries
https://quantumpackage.github.io/qp2/
GNU General Public License v2.0
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forrtl: severe (174): SIGSEGV, segmentation fault occurred #248

Closed ramsamojkewat313 closed 4 years ago

ramsamojkewat313 commented 4 years ago

Hi all, I am new user of Wien2k. I am getting a segmentation fault as given below when I submit a job using the PBS job script on the compute node.

*### setrlimit(): WARNING: Cannot raise stack limit, continuing: Invalid argument forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source lapw0 00000000004D9ECD Unknown Unknown Unknown libpthread-2.17.s 00007F0D63F69100 Unknown Unknown Unknown lapw0 00000000004AB129 xcpot1 1 xcpot1.f lapw0 0000000000464699 MAIN 2295 lapw0.F lapw0 00000000004042DE Unknown Unknown Unknown libc-2.17.so 00007F0D5B264B15 libc_start_main Unknown Unknown lapw0 00000000004041E9 Unknown Unknown Unknown grep: scf1: No such file or directory grep: lapw2.error: No such file or directory_**

I am using the Intel compiler and libraries (2018 version). Please will you suggest me what is the source of this error? Thanks in advance.

TApplencourt commented 4 years ago

Hi, We are not Wien2k. You may want to use their mailing list to contact hem: http://susi.theochem.tuwien.ac.at/reg_user/mailing_list/ Regards,