<html><head><meta http-equiv="Content-Type" content="text/html charset=iso-8859-1"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">no log files? no error files? <div>it's difficult to provide any help..</div><div><br><div><div>On Oct 22, 2013, at 4:37 PM, jacopos <<a href="mailto:sgr...@gmail.com">sgr...@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div dir="ltr">Dear All <div>I'm trying to run QM/MM calculation on FERMI the BlueGeneQ at CINECA (Italy), </div><div>after several tests I'm not able to restart my calculation (they regularly start).</div><div>In particular if I add these lines </div><div><br></div><div><br></div><div>&EXT_RESTART</div><div> EXTERNAL_FILE md2.restart</div><div>&END EXT_RESTART</div><div><br></div><div>in my input file, the calculation usually ands at the beginning of the FIST calculation without errors.</div><div><br></div><div><br></div><div><div> CELL_TOP| Volume [angstrom^3]: 669564.040</div><div> CELL_TOP| Vector a [angstrom 87.140 0.000 0.000 |a| = 87.140</div><div> CELL_TOP| Vector b [angstrom 0.000 97.870 0.000 |b| = 97.870</div><div> CELL_TOP| Vector c [angstrom 0.000 -0.000 78.510 |c| = 78.510</div><div> CELL_TOP| Angle (b,c), alpha [degree]: 90.000</div><div> CELL_TOP| Angle (a,c), beta [degree]: 90.000</div><div> CELL_TOP| Angle (a,b), gamma [degree]: 90.000</div><div> CELL_TOP| Orthorhombic: YES</div><div><br></div><div> *** 16:17:35 WARNING in atoms_input:read_atoms_input :: Overwriting ***</div><div> *** coordinates. Active coordinates read from &COORD section. Active ***</div><div> *** coordinates READ from &COORD section atoms_input.F line 129 ***</div><div><br></div><div><br></div><div> AMBER_INFO| Reading Amber Topology File: cp2k.prmtop</div><div> AMBER_INFO| Amber PrmTop V.8 or greater.</div><div> AMBER_INFO| %VERSION VERSION_STAMP = V0001.000 DATE = 02/22/11 10:48:46</div><div> AMBER_INFO| Information from AMBER topology file:</div><div><br></div><div><br></div><div> NATOM = 64055 NTYPES = 19 NBONH = 60298 MBONA = 3846</div><div> NTHETH = 8585 MTHETA = 5232 NPHIH = 16075 MPHIA = 10244</div><div> NHPARM = 0 NPARM = 0 NNB = 117079 NRES = 19302</div><div> NBONA = 3846 NTHETA = 5232 NPHIA = 10244 NUMBND = 71</div><div> NUMANG = 149 NPTRA = 53 NATYP = 48 NPHB = 1</div></div><div><br></div><div>Do you have advices to overcome this problem?</div><div><br></div><div>Thanks </div><div><br></div><div>Jacopo</div></div><div><br class="webkit-block-placeholder"></div>
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