Fw: How to avoid producing a huge DCD file?

From: 辛志宏 (xzhfood_at_njau.edu.cn)
Date: Tue Mar 24 2020 - 02:35:00 CDT

Hello, everyone,

I modified QMMM.conf file to try solve the question as follows:

# Output Parameters

binaryoutput no
outputname QMMM
outputenergies 500
outputtiming 1000
outputpressure 1
binaryrestart yes
dcdfile QMMM.dcd
dcdfreq 500
XSTFreq 500
restartfreq 500
restartname QMMM.restart

But a new error occured,

ERROR: QM atom cannot be fixed in space!
FATAL ERROR: Error processing QM information.
[Partition 0][Node 0] End of program

What should I do? Thank you for your kindly help.

Tianyou Xin

Nanjing Agricultural University

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