Binary restart file does not work
Yiyang
yiyan... at asu.edu
Mon Feb 13 23:44:54 UTC 2017
Dear CP2K experts,
I am running a QS-MSST simulation (CP2K 4.1), during which i used:
SPLIT_RESTART_FILE .TRUE.
to write general restart files in both text format and binary format.
I also used in the &EXT_RESTART section:
EXTERNAL_FILE ${RESTART_FILE}
BINARY_RESTART_FILE_NAME ${RESTART_FILE}.bin
RESTART_DEFAULT .TRUE.
to read from the restart files.
However, I get following error message:
* Section label <SHELL COORDINATES> read from the binary restart file
* does not match the requested section name <VELOCITIES>.
In a test case (MD), the above settings worked, but as I switched to QS
case, this did not.
How can I use the restart files? Thanks.
Regard
Yiyang
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