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Message-ID: <20060920133044.16493.qmail@web15614.mail.cnb.yahoo.com>
Date: Wed, 20 Sep 2006 21:30:44 +0800 (CST)
From: jifeng liu <liujf2004jfliu@yahoo.com.cn>
Subject: [NWCHEM] parellel problem for TDDFT calculation
To: nwchem-users@emsl.pnl.gov
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Hi, all
   
  I compiled the NWChem source code on our workstation(linux ia64) at mpich1.2.4 parellel enviroment, using mpif90 for the last linking. When I run a test job using mpirun command, the optimze module runs well, but when coming to the tddft module, the job becomes sleeping status soon sometimes after scf calculation, even sometimes after basis analysis. 
  Does anyone know the reason? Any suggestion would be appreciated.
   
  Best wishes.
   


Jifeng Liu
State Key Lab. of Molecular Reaction  Dynamics
Dalian Institute of Chemical Physics, Chinese Academy of Sciences
Dalian 116023, P. R.  China
 		
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<div>Hi, all</div>  <div>&nbsp;</div>  <div>I compiled the NWChem source code on our workstation(linux ia64)&nbsp;at mpich1.2.4 parellel enviroment, using mpif90 for the last linking. When I run a test job using mpirun command, the optimze&nbsp;module runs well, but when coming to the tddft module, the job becomes sleeping status soon sometimes after scf calculation, even sometimes after basis analysis. </div>  <div>Does anyone know the reason? Any suggestion would be appreciated.</div>  <div>&nbsp;</div>  <div>Best wishes.</div>  <div>&nbsp;</div><BR><BR>Jifeng Liu<br>State Key Lab. of Molecular Reaction  Dynamics<br>Dalian Institute of Chemical Physics, Chinese Academy of Sciences<br>Dalian 116023, P. R.  China<p>&#32;
		<hr size=1><a href="http://cn.mail.yahoo.com" target=blank>抢注雅虎免费邮箱-3.5G容量，20M附件！</a> 
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