Re: [gmx-users] gmxtest failures OK?

I could only find the 4.0.4 tests, which are what I ran. Where would I find the latest tests? Warren Gallin On 28-Aug-09, at 3:42 PM, Justin A. Lemkul wrote: Which test set are you using? These failures are to be expected for earlier versions in the 4.0.x series, but were fixed in a 4.0.5

Re: [gmx-users] gmxtest failures OK?

Warren Gallin wrote: I could only find the 4.0.4 tests, which are what I ran. Where would I find the latest tests? It used to be linked from the wiki, but the site is still down and I can't find it on the main page. I imagine you could pull down the latest development version (which shou

Re: [gmx-users] gmxtest failures OK?

Which test set are you using? These failures are to be expected for earlier versions in the 4.0.x series, but were fixed in a 4.0.5-compatible version. I don't believe these failures ever indicated anything truly wrong, but the newest version has different (clearer and more detailed) output

[gmx-users] gmxtest failures OK?

Hi, I just installed v. 4.0.5 Wen I ran the gmxtests I got the following output: All 16 simple tests PASSED All 14 complex tests PASSED FAILED. Check files in kernel020 FAILED. Check files in kernel120 FAILED. Check files in kernel121 FAILED. Check files in kernel122 FAILED. Ch

Re: [gmx-users] gmxtest

Jones de Andrade wrote: Hi all. Sorry for waking up this subject again. But it rise a question for me: Is gmx 4 or gmx 3.3 that has a bug so? And, what is the bug concerned exactly? Buckingham interaction, 1-4 interactions, or buckingham 1-4 interactions? http://bugzilla.gromacs.org/sho

Re: [gmx-users] gmxtest

Hi all. Sorry for waking up this subject again. But it rise a question for me: Is gmx 4 or gmx 3.3 that has a bug so? And, what is the bug concerned exactly? Buckingham interaction, 1-4 interactions, or buckingham 1-4 interactions? Thanks a lot in advance, Sincerally yours, Jones On Wed, May

Re: [gmx-users] gmxtest

Hi Mark, Thanks! S. On Wed, May 27, 2009 at 12:03 PM, Mark Abraham wrote: > Mark Abraham wrote: > >> Simba Xiao wrote: >> >>> Dear all, >>> >>> Does your GMX 4 past the gmxtest package in the gmx wiki ? >>> >>> My Gromacs 4.0.4 can not pass all the test. The test tip4p, ti4pflex and >>> some k

Re: [gmx-users] gmxtest

Mark Abraham wrote: Simba Xiao wrote: Dear all, Does your GMX 4 past the gmxtest package in the gmx wiki ? My Gromacs 4.0.4 can not pass all the test. The test tip4p, ti4pflex and some kernel issues failed. That's normal at the moment, unfortunately. Future releases of gmxtest will probab

Re: [gmx-users] gmxtest

Simba Xiao wrote: Dear all, Does your GMX 4 past the gmxtest package in the gmx wiki ? My Gromacs 4.0.4 can not pass all the test. The test tip4p, ti4pflex and some kernel issues failed. That's normal at the moment, unfortunately. Future releases of gmxtest will probably fix the non-kernel

[gmx-users] gmxtest

Dear all, Does your GMX 4 past the gmxtest package in the gmx wiki ? My Gromacs 4.0.4 can not pass all the test. The test tip4p, ti4pflex and some kernel issues failed. I use standard packages and everything looks find. The simulation result are good and identical to gromacs 3.3.3. But, still

[gmx-users] gmxtest error: Only 44 energies in the log file

Hello, I`ve been using gromacs 4 since the release and have experienced no problems or artifacts during simulations. When I ran gmxtest-3.3.3 (./gmxtest.pl all) I`ve received the following error message: = START = All 16 simple tests PASSED All 14 complex tests PASSED All 6

Re: [gmx-users] gmxtest rb1

Hi,   I will to upgrade to 4.0 Thanks,   Juliana. --- Em qua, 15/10/08, David van der Spoel <[EMAIL PROTECTED]> escreveu: De: David van der Spoel <[EMAIL PROTECTED]> Assunto: Re: [gmx-users] gmxtest rb1 Para: "Discussion list for GROMACS users" Data: Quarta-feira, 15 de

Re: [gmx-users] gmxtest rb1

Juliana Angeiras wrote: Hi all, I'm still having problems with the simple test in the directory rb1. I have used gromacs 3.3.3 and gmxtest 3.3.3. The simple test in the directory simple/rb1/ crashed. The complex test dec+water too, but the problem seems not too serious as the related in the

[gmx-users] gmxtest rb1

Hi all,   I'm still having problems with the simple test in the directory rb1. I have used gromacs 3.3.3 and gmxtest 3.3.3. The simple test in the directory simple/rb1/ crashed. The complex test dec+water too, but the problem seems not too serious as the related in the wiki. The configuration a

Re: [gmx-users] gmxtest

creveu: De: David van der Spoel <[EMAIL PROTECTED]> Assunto: Re: [gmx-users] gmxtest Para: "Discussion list for GROMACS users" Data: Segunda-feira, 13 de Outubro de 2008, 16:02 Juliana Angeiras wrote: > > Hi, > > I have installed in my pc centOS 5.2 with gcc 4.1.2

Re: [gmx-users] gmxtest

creveu: De: David van der Spoel <[EMAIL PROTECTED]> Assunto: Re: [gmx-users] gmxtest Para: "Discussion list for GROMACS users" Data: Segunda-feira, 13 de Outubro de 2008, 16:02 Juliana Angeiras wrote: > > Hi, > > I have installed in my pc centOS 5.2 with gcc 4.1.2

Re: [gmx-users] gmxtest

Juliana Angeiras wrote: Hi, I have installed in my pc centOS 5.2 with gcc 4.1.2 and i had some problems when i had ran the gmxtest. The output is posted below: ./gmxtest.pl all *** glibc detected *** mdrun: realloc(): invalid next size: 0x09e070d0 *** === Backtrace: = /lib/libc.s

[gmx-users] gmxtest

Hi,   I have installed in my pc centOS 5.2 with gcc 4.1.2 and i had some problems when i had ran the gmxtest. The output is posted below: ./gmxtest.pl all *** glibc detected *** mdrun: realloc(): invalid next size: 0x09e070d0 *** === Backtrace: = /lib/libc.so.6[0xb0d440] /lib/libc.so.6

[gmx-users] gmxtest, error during pdb2gmx step.

Dear gmx-users, Recently I installed Gromacs to a new cluster, SUN X4100, Dual Core AMD Opteron (tm) Processor. However during the test step, errors occur. The following is the entire output of the "*$./gmxtest.pl -double all*" command All 16 simple tests PASSED All 14 complex tests PASSE

[gmx-users] gmxtest failure on a phenom machine

I am testing gromacs 3.3 with lam 7.1.1 on a phenom box with fedora core 8 (old code version of gromacs and lam needed to preserve homogeneity with the other older opteron boxes in a pc cluster). gmxtest (for 3.3.2) passes almost all tests when run on 1 to 3 cores (with -np 1-3 option) (failure on

Re: [gmx-users] gmxtest seems to have missing files

Amin Astaneh wrote: Hello gmx-users list: I downloaded the gmxtest tarball to test my installation. When I ran it, I get these errors: probably meant that you haven't run source GMXRC test it using the command: luck 69:0 gmxtest # ./gmxtest.pl simple No topol.tpr file in angles1. grompp fai

[gmx-users] gmxtest seems to have missing files

Hello gmx-users list: I downloaded the gmxtest tarball to test my installation. When I ran it, I get these errors: 69:0 gmxtest # ./gmxtest.pl simple No topol.tpr file in angles1. grompp failed FAILED. Check files in angles1 No topol.tpr file in angles125. grompp failed FAILED. Check files in

[gmx-users] gmxtest results: improper call in complex/acetonitrileRF

I compiled gromacs 3.3.2 under Mac OS X 10.3.9 with gcc version 3.3. I ran the gromacs tests for both single and double precision and got the following results: %./gmxtest.pl all All 16 simple tests PASSED FAILED. Check files in acetonitrilRF FAILED. Check files in dec+water 2 out o