From: 辛志宏 (xzhfood_at_njau.edu.cn)
Date: Sat Oct 03 2020 - 07:19:56 CDT
Interestingly, I create the setup and run fold and all the files by Qwikmd successfully, and modified the QMMM-Min.conf as follows, now the QM/MM works with namd2:
mkdir /dev/shm/YZZ-QM-NAMD
qmBaseDir "/dev/shm/YZZ-QM-NAMD"
qmConfigLine "%%pal nprocs 40 end"
charmrun ++local +p10 +isomalloc_sync namd2 QMMM-Min.conf | tee QMMM-Min.log
Is this a Bug for Qwikmd?
Zhihong Xin
发件人：Victor Kwan <vkwan8_at_uwo.ca>
发送日期：2020-10-03 08:23:36
收件人：NAMD Listserve <namd-l_at_ks.uiuc.edu>,"辛志宏" <xzhfood_at_njau.edu.cn>
主题：Re: namd-l: QwikMD--ERROR) Unable to ascertain relative endianness of remote machine
Hi,
Are you by chance using a non-x86 CPU, like POWER8 or SPARC?
On Fri, Oct 2, 2020 at 4:19 AM 辛志宏 <xzhfood_at_njau.edu.cn> wrote:
Dear all,
I run a MM simulation successfully by QWikmd, but I can not initiate an QM minization simulation when I setup the parameters and generate all the files (setup and run fold), there is an error:
ERROR) Unable to ascertain relative endianness of remote machine.
I make a new qmBaseDir to see if the issue can be fixed, but the error is still there
#qmBaseDir "[pwd]/qmmm_exec/QMMM-Min"
qmBaseDir "/dev/shm/NAMD_yzz"
How to fix the issue? Any suggestion will be much appreciate.
Zhihong Xin
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