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£º
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 Mon Aug 15 2022 - 19:00:02 PDT
