Would be a good idea to test with the latest release, and also create a Redmine with the issue, including the files that generate the problem.
On Fri, 24 May 2019, 3:23 am Tam, Benjamin, <benjamin.tam...@ucl.ac.uk> wrote: > Dear all, > > To follow through with this email. It seems like the barostat problem > comes from a different version. As I tested with version > gromacs/2016.3/intel-2017-update1, the system remains stable for 1 ns and > the same system explode with gromacs/2018.3/intel-2018. > > Was there some kind of bug in the newer version or am I missing something? > > Best, > > Ben > -----Original Message----- > From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se < > gromacs.org_gmx-users-boun...@maillist.sys.kth.se> On Behalf Of Tam, > Benjamin > Sent: 23 May 2019 11:40 > To: gromacs.org_gmx-users@maillist.sys.kth.se > Subject: [gmx-users] Pressure coupling problem > > Dear Gromacs user, > > Currently, I am baffled about a simulation that I am running and I hope I > will find some answer here. > > Initially, I have run my system with Berendsen barostat to equilibrate for > 1 ns. The system looks fine as there is no box explosion. > > However, after the equilibration, I change the barostat to > Parinello-Rahman. The box exploded. I tried to debug my system by turning > off Lennard Jones and charge (separately and together). Yet the box still > explodes without any reason. The system is set as 300K and 1 bar. > > Here, I have to mention that the intramolecular bond is correct as the > molecules did not explode. The only difference is the barostat that I have > varied. Therefore, can anyone give me some clue what is going and why > changing the barostat will cause this effect? > > Thank you very much. > > Best regards, > > Ben > -- > Gromacs Users mailing list > > * Please search the archive at > https://eur01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.gromacs.org%2FSupport%2FMailing_Lists%2FGMX-Users_List&data=02%7C01%7Cbenjamin.tam.14%40ucl.ac.uk%7C2022b359b3f24cd3d08c08d6df6b00dc%7C1faf88fea9984c5b93c9210a11d9a5c2%7C0%7C0%7C636942048005761630&sdata=1hR5oB0Fa7wLHJ29jk58%2BJiaaxPYdtHD%2FkWe69xUPG4%3D&reserved=0 > before posting! > > * Can't post? Read > https://eur01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.gromacs.org%2FSupport%2FMailing_Lists&data=02%7C01%7Cbenjamin.tam.14%40ucl.ac.uk%7C2022b359b3f24cd3d08c08d6df6b00dc%7C1faf88fea9984c5b93c9210a11d9a5c2%7C0%7C0%7C636942048005761630&sdata=oZ7F8v2ixGx2g%2FfVT68BvAx%2BKvqzWUIN3Zs0m4HSaig%3D&reserved=0 > > * For (un)subscribe requests visit > > https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fmaillist.sys.kth.se%2Fmailman%2Flistinfo%2Fgromacs.org_gmx-users&data=02%7C01%7Cbenjamin.tam.14%40ucl.ac.uk%7C2022b359b3f24cd3d08c08d6df6b00dc%7C1faf88fea9984c5b93c9210a11d9a5c2%7C0%7C0%7C636942048005761630&sdata=LuhMwqGuFNA0S7V1JeeuS%2FVWVL45DrOasYO7LSWXwnY%3D&reserved=0 > or send a mail to gmx-users-requ...@gromacs.org. > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
