[AMBER] AMBER calculation limitatation

From: 刘野 via AMBER <amber.ambermd.org>
Date: Fri, 9 Jun 2023 09:45:28 +0800 (GMT+08:00)

Dear manager

Please forgive me for bothering you so recklessly. This email is aim to consult the calculation limitation of AMBER software.
1) What is the maximum limitation of the number of atoms that tleap can build? We tried to build a simulation system of 6 million atoms previously and got the following error message:
Building topology.
!FATAL ERROR----------------------------------------
!FATAL: In file [/home/AMBER22/amber22_src/AmberTools/src/leap/src/leap/varArray.c], line 371
!FATAL: Message: Realloc: Cannot allocate memory!
2) What is the maximum box length that tleap can build?
3) What is the maximum limitation of the number of atoms that pmemd.cuda can simulate using A100 GPU, and what is the corresponding calculation speed?
We also noticed that there is a STMV simulation system of 1.06 million atoms on the AMBER official website, and we want to simulate a system of 20 million atoms. Do you have any suggestions?
We are looking forward to your reply, which will be of great help to us!!!

Best wish,

       Liu Ye
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Received on Thu Jun 08 2023 - 19:00:03 PDT
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