Problem on FERMI (BlueGeneQ)

jacopos sgr... at gmail.com
Tue Oct 22 14:37:33 UTC 2013


Dear All 
I'm trying to run QM/MM calculation on FERMI the BlueGeneQ at CINECA 
(Italy), 
after several tests I'm not able to restart my calculation (they regularly 
start).
In particular if I add these lines 


&EXT_RESTART
 EXTERNAL_FILE md2.restart
&END EXT_RESTART

in my input file, the calculation usually ands  at the beginning  of the 
FIST calculation without errors.


 CELL_TOP| Volume [angstrom^3]:                                       
669564.040
 CELL_TOP| Vector a [angstrom    87.140     0.000     0.000    |a| =     
 87.140
 CELL_TOP| Vector b [angstrom     0.000    97.870     0.000    |b| =     
 97.870
 CELL_TOP| Vector c [angstrom     0.000    -0.000    78.510    |c| =     
 78.510
 CELL_TOP| Angle (b,c), alpha [degree]:                                   
90.000
 CELL_TOP| Angle (a,c), beta  [degree]:                                   
90.000
 CELL_TOP| Angle (a,b), gamma [degree]:                                   
90.000
 CELL_TOP| Orthorhombic:                                                   
  YES

 *** 16:17:35 WARNING in atoms_input:read_atoms_input :: Overwriting  ***
 *** coordinates. Active coordinates read from &COORD section. Active ***
 *** coordinates READ from &COORD section atoms_input.F line 129      ***


 AMBER_INFO| Reading Amber Topology File: cp2k.prmtop
 AMBER_INFO| Amber PrmTop V.8 or greater.
 AMBER_INFO| %VERSION  VERSION_STAMP = V0001.000  DATE = 02/22/11  10:48:46
 AMBER_INFO| Information from AMBER topology file:


 NATOM  =   64055 NTYPES =      19 NBONH =   60298 MBONA  =    3846
 NTHETH =    8585 MTHETA =    5232 NPHIH =   16075 MPHIA  =   10244
 NHPARM =       0 NPARM  =       0 NNB   =  117079 NRES   =   19302
 NBONA  =    3846 NTHETA =    5232 NPHIA =   10244 NUMBND =      71
 NUMANG =     149 NPTRA  =      53 NATYP =      48 NPHB   =       1

Do you have advices to overcome this problem?

Thanks 

Jacopo
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