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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