Have you tried contacting the ORCA team on their forum?
https://orcaforum.kofo.mpg.de/index.php
Jim
-----Original Message-----
From: 许茂峰 via AMBER <amber.ambermd.org>
Sent: Monday, August 15, 2022 9:57 PM
To: amber.ambermd.org
Subject: [AMBER] AMBER/ORCA for QM/MM
Hi，
When I used amber22/orca to calculate, I found that the running speed of orca with 10 cores（ num_threads=10） is faster than that with 64 cores in parallel. The total number of atoms (including water) is 57089. Is it normal? What is the reason for this difference? Is it related to my system? Thanks for your answer.
The input file is as follows：
Initial min of our structure QMMM
&cntrl
imin=0, ntb=2,
irest=0,
cut=10.0, ntc=2, ntf=2,
tempi=300.0, temp0=300.0,ntp=1,
ntt=3, gamma_ln=1.0,
nstlim=20, dt=0.001,
ntpr=10, ntwx=10,ntwr=10,
ifqnt=1,
infe=1,
/
&qmmm
qmmask='.3062-3066,5123-5131,6917-6927,8267-8291',
qmcharge=0,
spin=1,
qm_theory='EXTERN',
qmshake=0,
qm_ewald=0, qm_pme=0
/
&orc
method = 'BLYP',
basis='6-31g',
num_threads=10,
convkey='kdiis',
maxiter=5000,
/
&pmd
output_file = 'pmd.txt'
output_freq = 50
cv_file = 'cv.in'
/
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Received on Wed Aug 17 2022 - 10:30:02 PDT
