[gmx-users] MD run end abnormally more detailed info

2006-07-02 Thread 主月 ：） 



Hi :
Mark, thanks for your advice.

But i only use the single-processor.And the 
enviourment is RedHat 9.0 with gromacs 3.3.1.

what is other problem of this 
error

Date: Sun, 2 Jul 2006 15:17:53 +1000 (EST)From: "Mark Abraham" [EMAIL PROTECTED]Subject: 
Re: [gmx-users] MD run end abnormallyTo: "Discussion list for GROMACS users" 
gmx-users@gromacs.orgMessage-ID:[EMAIL PROTECTED]Content-Type: 
text/plain;charset=iso-8859-1 Hi: I install GMX FFTW 
MPI in my own folders. And then i used a begin structure which performed 
well at other computers to test the GMX programme. What 
is strange to me is that the job can run well at begginning time but 
after a while the CPU was not still busy, and the output file was not 
change. I chencked the log file. There is no reason. And i used g_energy 
to check the condition of MD.But the "Potential"Kinetic En." 
"Temperature" were all in equilibrium. Every time the error came 
with different step. Some time is 5 step. Some time is 2445001 
. What is the error? How can i fix it.It sounds like you 
are using a Windows MPI environment that isn't workingproperly. Test 
single-processor calculations to see they work OK. If so,try to eliminate 
other processes running on the machines, and turn off anyauto-hibernation 
stuff.Mark


祝 

好

*Ji 
Qing（吉青）Institute of Chemistry, Chinese Academy of 
Sciences（中科院化学所）Tel: 0086-10-62562894 
，82618423*


___
gmx-users mailing listgmx-users@gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
Please don't post (un)subscribe requests to the list. Use the 
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php

Re: [gmx-users] MD run end abnormally more detailed info

2006-07-02 Thread Mark Abraham 
 Hi :
 Mark, thanks for your advice.

 But i only use the single-processor.And the enviourment is RedHat 9.0 with
 gromacs 3.3.1.

OK that should be less problematic. If you are using a single-processor
MPI environment, check that you've configured (and started!) that
correctly. Preferably try a non-MPI single-processor calculation to test.

Mark

___
gmx-users mailing listgmx-users@gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php