<div dir="ltr">Yes I can restart a water QM run.</div><div class="gmail_extra"> <div class="gmail_quote">2013/10/23 Teodoro Laino <<a href="mailto:teodor...@gmail.com" target="_blank">teodor...@gmail.com</a>> <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">In this case, I would try restarting a simple job.. can you restart just a water QM run? <div><div class="h5"> On Oct 23, 2013, at 10:09 AM, Jacopo Sgrignani <<a href="mailto:sgr...@gmail.com">sgr...@gmail.com</a>> wrote: > Hi > the out and error files are attached. However the error file only > concerns the wall clock limit of the machine. > > Also the submission script is attached. > > Thanks > > Jacopo > > 2013/10/22, Teodoro Laino <<a href="mailto:teodor...@gmail.com">teodor...@gmail.com</a>>: >> no log files? no error files? >> it's difficult to provide any help.. >> >> On Oct 22, 2013, at 4:37 PM, jacopos <<a href="mailto:sgr...@gmail.com">sgr...@gmail.com</a>> wrote: >> >>> 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 >>> >>> -- >>> You received this message because you are subscribed to the Google Groups >>> "cp2k" group. >>> To unsubscribe from this group and stop receiving emails from it, send an >>> email to <a href="mailto:cp2k%2Bun...@googlegroups.com">cp2k+uns...@googlegroups.com</a>. >>> To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>. >>> Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank">http://groups.google.com/group/cp2k</a>. >>> For more options, visit <a href="https://groups.google.com/groups/opt_out" target="_blank">https://groups.google.com/groups/opt_out</a>. >> >> -- >> You received this message because you are subscribed to the Google Groups >> "cp2k" group. >> To unsubscribe from this group and stop receiving emails from it, send an >> email to <a href="mailto:cp2k%2Bun...@googlegroups.com">cp2k+uns...@googlegroups.com</a>. >> To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>. >> Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank">http://groups.google.com/group/cp2k</a>. >> For more options, visit <a href="https://groups.google.com/groups/opt_out" target="_blank">https://groups.google.com/groups/opt_out</a>. >> > > -- > You received this message because you are subscribed to the Google Groups "cp2k" group. > To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k%2Bun...@googlegroups.com">cp2k+uns...@googlegroups.com</a>. > To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>. > Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank">http://groups.google.com/group/cp2k</a>. > For more options, visit <a href="https://groups.google.com/groups/opt_out" target="_blank">https://groups.google.com/groups/opt_out</a>. </div></div>> <cp2k_2.err><cp2k_2.out><qmmm.inp> <div class="HOEnZb"><div class="h5"> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k%2Bun...@googlegroups.com">cp2k+uns...@googlegroups.com</a>. To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>. Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank">http://groups.google.com/group/cp2k</a>. For more options, visit <a href="https://groups.google.com/groups/opt_out" target="_blank">https://groups.google.com/groups/opt_out</a>. </div></div></blockquote></div> </div>