[gmx-users] Test-set

Thanks, Justin. Then does it mean I cannot use the program to do simulation at this point? any suggestion on it? Johnny Date: Fri, 08 May 2009 12:31:31 -0400 From: "Justin A. Lemkul" Subject: Re: [gmx-users] Test-set To: Discussion list for GROMACS users Message-ID: <4a045e63.1

Re: [gmx-users] Test-set

s can comment at this point as to the reason for the missing energy term. -Justin Thanks Johnny Message: 1 Date: Thu, 07 May 2009 21:50:45 -0400 From: "Justin A. Lemkul" Subject: Re: [gmx-users] Test-set To: Discussion list for GROMACS users Message-ID: <4a038ff5.3030...@vt

[gmx-users] Test-set

Vir-ZY step 50: -2207.77, step 50: -2608.41 Vir-ZZ step 50: -1482.41, step 50: -680.999 Thanks Johnny Message: 1 Date: Thu, 07 May 2009 21:50:45 -0400 From: "Justin A. Lemkul" Subject: Re: [gmx-users] Test-set To: Discussion list for GRO

RE: [gmx-users] Test-set

Sorry, but I only performed a couple of runs using the test-set, so don't have a lot of experience, but when I did and got some fails all the information was there to help point out what the issue was. Doesn't the files in the subdirectories for each of the tests provide details of why that partic

Re: [gmx-users] Test-set

), hardware, and anything else necessary to diagnose the problem. -Justin -Johnny Message: 1 Date: Thu, 07 May 2009 12:44:23 -0400 From: "Justin A. Lemkul" Subject: Re: [gmx-users] Test-set To: Discussion list for GROMACS users Message-ID: <4a030fe7.2030...@vt.edu> Content-

[gmx-users] Test-set

Vir-ZZ step 50: -1482.41, step 50: -680.999 Files read succesfully -Johnny Message: 1 Date: Thu, 07 May 2009 12:44:23 -0400 From: "Justin A. Lemkul" Subject: Re: [gmx-users] Test-set To: Discussion list for GROMACS users Message-ID: <4a030fe7.2030...@vt

Re: [gmx-users] Test-set

Any clues from any of the other *.out files? -Justin Zhanglin Ni wrote: Thanks for your reply. I checked the checkpot.out file. It didnot show the any energy values but " comparing energy file reference_s.edr and ener.edr There are 30 terms in the energy files There are 3 terms to compare in t

[gmx-users] Test-set

Thanks for your reply. I checked the checkpot.out file. It didnot show the any energy values but " comparing energy file reference_s.edr and ener.edr There are 30 terms in the energy files There are 3 terms to compare in the energy files Files read succesfully " what the problem could be. Thanks.

[gmx-users] Test Set for Gromacs 4?

Is there a test set available for Gromacs 4? I looked here and found 3.3.2 and 3.3.3: ftp://ftp.gromacs.org/pub/tests/ Thanks, Mike ___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the a

Re: [gmx-users] Test-set problem with Gromacs 3.3.3

[EMAIL PROTECTED] wrote: Dear gmx-users, I just updated my operating system to Centos 5.1 and Gromacs to version 3.3.3 and faced some problems with test-set (gmxtest-3.3.2.tgz). I can pass all the double precision tests (./gmxtest.pl -double all), but number of single precision tests are fail

[gmx-users] Test-set problem with Gromacs 3.3.3

Dear gmx-users, I just updated my operating system to Centos 5.1 and Gromacs to version 3.3.3 and faced some problems with test-set (gmxtest-3.3.2.tgz). I can pass all the double precision tests (./gmxtest.pl -double all), but number of single precision tests are failed (./gmxtest.pl all)