RE: [gmx-users] Overflow problem with test-particle insertion

40% lower performance. Berk Date: Wed, 8 Sep 2010 21:16:46 -0400 From: kd...@princeton.edu To: gmx-users@gromacs.org Subject: [gmx-users] Overflow problem with test-particle insertion Hello Gromacs users, I sent a message to the list in June describing what appeared

RE: [gmx-users] Overflow problem with test-particle insertion

be removed. Berk Date: Thu, 9 Sep 2010 22:52:28 +0200 From: j...@um.es To: gmx-users@gromacs.org Subject: Re: [gmx-users] Overflow problem with test-particle insertion Hello. Probably that will not be related with the original problem but that's something that came to me when

RE: [gmx-users] Overflow problem with test-particle insertion

could miss LJ and/or Coulomb repulsion at near overlap. But since I fixed this issue in the previous commit, this lower bound check can go out. I removed it for 4.5.2. Berk From: g...@hotmail.com To: gmx-users@gromacs.org Subject: RE: [gmx-users] Overflow problem with test-particle insertion Date

RE: [gmx-users] Overflow problem with test-particle insertion

] Overflow problem with test-particle insertion Hello Gromacs users, I sent a message to the list in June describing what appeared to be a float overflow issue with the energy calculation for test-particle insertions: http://lists.gromacs.org/pipermail/gmx-users/2010-June/052213.html. I have recently

Re: [gmx-users] Overflow problem with test-particle insertion

: g...@hotmail.com To: gmx-users@gromacs.org Subject: RE: [gmx-users] Overflow problem with test-particle insertion Date: Thu, 9 Sep 2010 09:39:42 +0200 Hi, This is an interesting issue. The chance is quite small that this happens, but maybe not negligible. In single precision the maximum a float

RE: [gmx-users] Overflow problem with test-particle insertion

, then what specific lines should I modify? -Kevin Date: Thu, 9 Sep 2010 17:19:36 +0200 From: Berk Hess g...@hotmail.com Subject: RE: [gmx-users] Overflow problem with test-particle insertion To: Discussion list for GROMACS users gmx-users@gromacs.org Message-ID: COL113- w1513821ac701a1763b351b8e

[gmx-users] Overflow problem with test-particle insertion

of version 4.5.1 and test that out. If this would be feasible, then what specific lines should I modify? -Kevin Date: Thu, 9 Sep 2010 17:19:36 +0200 From: Berk Hess g...@hotmail.com Subject: RE: [gmx-users] Overflow problem with test-particle insertion To: Discussion list for GROMACS users gmx

[gmx-users] Overflow problem with test-particle insertion

Hello Gromacs users, I sent a message to the list in June describing what appeared to be a float overflow issue with the energy calculation for test-particle insertions: http://lists.gromacs.org/pipermail/gmx-users/2010-June/052213.html. I have recently tried the test-particle insertion mode in

[gmx-users] Overflow problem with test-particle insertion

Hello Gromacs users, I've been doing some simple NVT simulations of Lennard-Jones particles using the built-in 12-6 potential and a tabulated version (vdwtype=user) of this same potential. Both give practically identical results for the density and pressure, but differ in the chemical potential