You need to be very careful. Is sander running on 10/64 cores ?
Or just sander ?
Orca needs its own flags to parallelize.
Also, how many QM atoms do you have ? Seems like 50 or so. QM program
scale "well", but one should not expect them to scale to 64 cores with
just 50 atoms.
adrian
On 8/17/22 1:16 PM, James Kress via AMBER wrote:
> [External Email]
>
> Have you tried contacting the ORCA team on their forum?
>
> https://nam10.safelinks.protection.outlook.com/?url=https%3A%2F%2Forcaforum.kofo.mpg.de%2Findex.php&data=05%7C01%7Croitberg%40ufl.edu%7C0152b80cf3114cd3c42a08da80745d4f%7C0d4da0f84a314d76ace60a62331e1b84%7C0%7C0%7C637963534531463150%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=jKOWMChUXq%2ByffklVJ2AHxC09XiEFptjmWe6L4foQPE%3D&reserved=0
>
> 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'
> /
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> https://nam10.safelinks.protection.outlook.com/?url=http%3A%2F%2Flists.ambermd.org%2Fmailman%2Flistinfo%2Famber&data=05%7C01%7Croitberg%40ufl.edu%7C0152b80cf3114cd3c42a08da80745d4f%7C0d4da0f84a314d76ace60a62331e1b84%7C0%7C0%7C637963534531463150%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=NZQ7JNm1imCy2OymyCjnZplom5NeH%2FmPx%2BUhnxBGCHo%3D&reserved=0
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> https://nam10.safelinks.protection.outlook.com/?url=http%3A%2F%2Flists.ambermd.org%2Fmailman%2Flistinfo%2Famber&data=05%7C01%7Croitberg%40ufl.edu%7C0152b80cf3114cd3c42a08da80745d4f%7C0d4da0f84a314d76ace60a62331e1b84%7C0%7C0%7C637963534531463150%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=NZQ7JNm1imCy2OymyCjnZplom5NeH%2FmPx%2BUhnxBGCHo%3D&reserved=0
--
Dr. Adrian E. Roitberg (he/him/el)
V.T. and Louise Jackson Professor in Chemistry
Department of Chemistry
University of Florida
roitberg.ufl.edu
352-392-6972
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Aug 17 2022 - 10:30:03 PDT
