Hi community,
I am trying to do QM/MM calculation using orca in
Amber for that my input file is
&qmmm
iqmatoms=1411,1412,1413,
1414,1415,1416,1417,1418,1419,1420,1421,
1448,1449,1450,1451,1452,1453,1454,1455,
1456,1457,1458,1796,1797,1798,1799,1800,
1801,1802,1803,1804,1805,1806,4058,4059,
4060,4061,4062,4063,4064,4065,4066,4067,
4068,4069,4070,4071,4072,4073,4074,4075,
4076,
qmcharge=1,
qmshake=0,
qm_ewald=0,
qm_theory='EXTERN',
qmmm_int=1,
/
&orc
method='xtb',
basis='6-31G',
/
On running it in sander I am getting this in the end of my output file
*--------------------------------------------------------------------------------
4.
RESULTS--------------------------------------------------------------------------------
SANDER
BOMB in subroutine read_results (qm2_extern_orc_module) Error reading Orca
output from file orc_job.engrad (Current total energy or gradient not found
or unsupported units.)*
In jobfile I loaded orca module version apps/orca/5.0.1 and getting slurm
output
*/home/apps/orca/orca_5_0_1_linux_x86-64_shared_openmpi411/orca: error
while loading shared libraries: liborca_tools_5_0_1.so.5: cannot open
shared object file: No such file or directory*
Please suggest
Thanks
Kriti
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Received on Tue Jan 09 2024 - 07:30:02 PST
