Re: [gmx-users] " X particles communicated to PME node Y are more ... " error in lysozyme tutorial

2013-05-21 Thread Mark Abraham
I've opened http://redmine.gromacs.org/issues/1259 to discuss this issue. All users are warned that such issues are possible, and if you don't run the regression test suite, you can be at the mercy of a buggy compiler! Mark On Tue, May 21, 2013 at 2:35 PM, Mark Abraham wrote: > http://gcc.gnu.o

Re: [gmx-users] " X particles communicated to PME node Y are more ... " error in lysozyme tutorial

2013-05-21 Thread Mark Abraham
http://gcc.gnu.org/bugzilla/show_bug.cgi?id=49002 looks like it might be the issue - fixed between gcc 4.6.1 and 4.6.2. If Vishal would like to update his gcc to the latest version (which we always recommend, because such issues are distressingly frequent), then he should be able to take advantage

Re: [gmx-users] " X particles communicated to PME node Y are more ... " error in lysozyme tutorial

2013-05-21 Thread Justin Lemkul
On 5/21/13 5:41 AM, Vishal Kumar Jaiswal wrote: Following your advice I compiled gromacs with DGMX_CPU_ACCELERATION=SSE4.1 and now it is working :) . Thanks a lot I suggested this as a diagnostic measure (not a fix), and it is good that it is working properly, but is also indicative of a pr

Re: [gmx-users] " X particles communicated to PME node Y are more ... " error in lysozyme tutorial

2013-05-21 Thread Vishal Kumar Jaiswal
Following your advice I compiled gromacs with DGMX_CPU_ACCELERATION=SSE4.1 and now it is working :) . Thanks a lot - Vishal Undergraduate Student Department of Chemistry Indian Institute of Technology Guwahati On Tue, May 21, 2013 at 7:45 AM, Justin Lemkul wrote: > > > On 5/20/13 9:00 AM, Vish

Re: [gmx-users] " X particles communicated to PME node Y are more ... " error in lysozyme tutorial

2013-05-20 Thread Justin Lemkul
On 5/20/13 9:00 AM, Vishal Kumar Jaiswal wrote: LAPTOP- WORKING PC -NOT WORKING Gromacs version:VERSION 4.6.1 VERSION 4.6.1 Precision: single

Re: [gmx-users] " X particles communicated to PME node Y are more ... " error in lysozyme tutorial

2013-05-20 Thread Vishal Kumar Jaiswal
LAPTOP- WORKING PC -NOT WORKING Gromacs version:VERSION 4.6.1 VERSION 4.6.1 Precision: single same Memory model: 32 bit

Re: [gmx-users] " X particles communicated to PME node Y are more ... " error in lysozyme tutorial

2013-05-20 Thread Justin Lemkul
On 5/20/13 2:29 AM, Vishal Kumar Jaiswal wrote: I am trying to complete the lysozyme in water tutorial in gromacs 4.6.1 and i am getting this error in the energy minimization step I was able to complete the entire tutorial on another computer ( my personal laptop) . ( I was getting the same err

[gmx-users] " X particles communicated to PME node Y are more ... " error in lysozyme tutorial

2013-05-19 Thread Vishal Kumar Jaiswal
I am trying to complete the lysozyme in water tutorial in gromacs 4.6.1 and i am getting this error in the energy minimization step I was able to complete the entire tutorial on another computer ( my personal laptop) . ( I was getting the same error while doing energy minimization on another system