Dear developers,
I’m successfully combining ORCA 4.2 and sander (Ambertools 19), using the QM/MM interface in Amber, when running DFT-MM-MD simulations. However, when I use the semiempirical XTB method that has been included in the most recent version of Orca, my jobs fail after Orca has completed the first step. Orca-only with XTB works fine.
The error message is:
“
1) StdEnv
At line 553 of file qm2_extern_orc_module.F90 (unit = 351, file = 'orc_job.pcgrad')
Fortran runtime error: Bad value during floating point read
Error termination. Backtrace:
#0 0x2adebc0521c0 in formatted_transfer_scalar_read
at ../../../libgfortran/io/transfer.c:1594
#1 0x2adebc05375c in formatted_transfer
at ../../../libgfortran/io/transfer.c:2270
#2 0x72b5ca in ???
#3 0x731ba6 in ???
#4 0x70920d in ???
#5 0x6f8e91 in ???
#6 0x758d58 in ???
#7 0x53c25e in ???
#8 0x4ebd36 in ???
#9 0x4e35b1 in ???
#10 0x4e3615 in ???
#11 0x2adebc40c494 in ???
#12 0x472706 in ???
#13 0xffffffffffffffff in ???
“
indicating a problem with the file 'orc_job.pcgrad'. Indeed, when I compare this file from a successful ORCA(DFT)-Amber job and a failed ORCA(XTB)-Amber job there is a formatting difference.
The successful job has a 'orc_job.pcgrad’ file stat starts like this (with header):
996
0.002110738107 -0.000907351801 0.001687018358
-0.001089983662 0.000596535645 -0.000837938612
-0.001269634418 0.000426933814 -0.000967084019
-0.000165255832 0.000111137830 0.001623392385
0.000077693426 -0.000033920602 -0.000234229932
0.000331319172 -0.000394942412 -0.001437954160
-0.000504802718 0.000562999362 0.001797251337
-0.000115393355 0.000277840375 0.000877341292
-0.000047151278 0.000293900980 0.000693621840
0.000049434800 -0.000197876603 -0.000389315511
0.000000045065 0.000000721217 0.000001645943
The unsuccessful job has a 'orc_job.pcgrad’ file stat starts like this (no header):
0.00219465 -0.00095322 0.00174035
-0.00114767 0.00062388 -0.00085454
-0.00131498 0.00044651 -0.00096461
-0.00021916 0.00009229 0.00159509
0.00008376 -0.00003105 -0.00022326
0.00037365 -0.00036814 -0.00140378
-0.00055822 0.00051997 0.00172964
-0.00014561 0.00026178 0.00086663
-0.00007284 0.00028034 0.00069015
0.00006073 -0.00018729 -0.00038046
-0.00000001 0.00000070 0.00000166
If you would like some more information I’m happy to send input files. I have posted this message on both Amber and Orca forums because I do not know for sure which program that format the orc_job.pcgrad file.
Cheers,
Åsmund Røhr Kjendseth
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Received on Fri Sep 13 2019 - 03:30:02 PDT
