× If you have problems during the execution of MRCC, please attach the output with an adequate description of your case as well as the followings:
  • the way mrcc was invoked
  • the way build.mrcc was invoked
  • the output of build.mrcc
  • compiler version (for example: ifort -V, gfortran -v)
  • blas/lapack versions
  • as well as gcc and glibc versions

This information really helps us during troubleshooting :)

Crash in dmrcc after MCSCF is done

More
7 months 2 weeks ago #1218 by TiborGY
Running the following input results in a crash in dmrcc after the MCSCF is done. Please find attached the resulting output.
The MCSCF calculation itself is also suspicious: Gap [au]:  0.00000000
basis=aug-cc-pVDZ
calc=MCSCF
mult=2
charge=0
mem=16GB
scftol=10
symm=off
docc=11
mact=3
nstate=3

geom xyz
 9
     -1.0
 H  -0.10149097 -1.03633805  0.36643410
 H  -0.42881000 0.04070368  -1.01638384
 H  -0.61347990 0.64796015  0.64989306
 H  2.08460786 -0.20078248  -0.64982023
 H  1.89993795 0.40647401  1.01645665
 H  1.57261892 1.48351572  -0.36636130
 C  0.00000000 0.00000000  0.00000000
 C  1.47112796 0.44717768  0.00007281
 F  -1.26562869 1.33676255  1.34075021
Attachments:

Please Log in or Create an account to join the conversation.

More
7 months 2 weeks ago #1219 by TiborGY
Running the same calculation with a debug build yields a bit more information:
 RETURNING FROM SCF ALGORITHM
 ======================================================================
forrtl: severe (24): end-of-file during read, unit -5, file Internal List-Directed Read
Image              PC                Routine            Line        Source
dmrcc              0000000000513E28  Unknown               Unknown  Unknown
dmrcc              0000000000540EB2  Unknown               Unknown  Unknown
dmrcc              000000000053FC34  Unknown               Unknown  Unknown
dmrcc              00000000004ACBE3  write56_                 4186  combin.f
dmrcc              000000000040E9F0  spoint_                  1154  dmrcc.f
dmrcc              0000000000405D17  MAIN__                    206  dmrcc.f
dmrcc              0000000000404C22  Unknown               Unknown  Unknown
libc-2.31.so       00007FFFEF2030B3  __libc_start_main     Unknown  Unknown
dmrcc              0000000000404B2E  Unknown               Unknown  Unknown

Please Log in or Create an account to join the conversation.

Time to create page: 0.015 seconds
Powered by Kunena Forum