<HTML><BODY style="word-wrap: break-word; -khtml-nbsp-mode: space; -khtml-line-break: after-white-space; "><DIV>Hello!</DIV><DIV><BR class="khtml-block-placeholder"></DIV>Are you out of disk-space?<DIV><BR class="khtml-block-placeholder"></DIV><DIV>Cheers</DIV><DIV>/Per</DIV><DIV><BR><DIV><DIV>2 aug 2007 kl. 08.49 skrev aneesh chandran:</DIV><BR class="Apple-interchange-newline"><BLOCKQUOTE type="cite">Hello Users<BR> <BR> I am using gromacs 3.3 with g43a1 force field.<BR> <BR> I am running a MD without any position restraints. <BR> After around 770 ps system stoped running with an error "could not write energies".<BR> what could be the problem?<BR> waiting for an early reply<BR> <BR> Thanks in advance<BR> <BR> with regards<BR> Aneesh<BR> <BR> following is the part of log file<BR> Energies (kJ/mol)<BR> G96Bond G96Angle Proper Dih. Improper Dih. LJ-14<BR> 2.12163e+03 3.41254e+03 1.42482e+03 1.04269e+03 4.50126e+02<BR> Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential<BR> 2.43870e+04 1.06622e+05 -7.33872e+05 -9.53957e+04 -6.89807e+05<BR> Kinetic En. Total Energy Temperature Pressure (bar)<BR> 1.26392e+05 -5.63415e+05 3.00768e+02 1.69426e+02<BR> <BR> Step Time Lambda<BR> 386000 772.00006 0.00000<BR> <BR> Rel. Constraint Deviation: Max between atoms RMS<BR> Before LINCS 0.048496 2033 2034 0.013339<BR> After LINCS 0.000026 269 271 0.000003<BR> Energies (kJ/mol)<BR> G96Bond G96Angle Proper Dih. Improper Dih. LJ-14<BR> 2.21432e+03 3.34757e+03 1.50922e+03 9.45264e+02 4.92081e+02<BR> Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential<BR> 2.46610e+04 1.04777e+05 -7.32472e+05 -9.54459e+04 -6.89972e+05<BR> Kinetic En. Total Energy Temperature Pressure (bar)<BR> 1.26415e+05 -5.63557e+05 3.00823e+02 -3.26087e+01<BR> <BR> Step Time Lambda<BR> 386100 772.20001 0.00000<BR> <BR> Rel. Constraint Deviation: Max between atoms RMS<BR> Before LINCS 0.060718 968 969 0.014659<BR> After LINCS 0.000015 602 605 0.000002<BR> <BR> -------------------------------------------------------<BR> Program mdrun, VERSION 3.3<BR> Source code file: enxio.c, line: 343<BR> <BR> Fatal error:<BR> could not write energies<BR> -------------------------------------------------------<BR> following is my input file<BR> <BR> integrator = md <BR> dt = 0.002 <BR> nsteps = 125000 <BR> nstxout = 100<BR> nstvout = 100<BR> nstlog = 100<BR> nstenergy = 100<BR> nstxtcout = 0<BR> energygrps = protein sol MG2+<BR> nstlist = 10<BR> ns_type = grid<BR> rlist = 1.0<BR> coulombtype = PME<BR> rcoulomb = 1.0<BR> vdwtype = cut-off<BR> rvdw = 1.0<BR> pbc = xyz<BR> tcoupl = berendsen<BR> tc-grps = protein sol MG2+<BR> tau_t = 0.1 0.1 MG2+<BR> ref_t = 300 300 300<BR> Pcoupl = berendsen<BR> Pcoupltype = isotropic<BR> tau_p = 1.0<BR> compressibility = 4.5e-5<BR> ref_p = 1.0<BR> gen_vel = yes<BR> gen_temp = 300<BR> gen_seed = 173529<BR> constraints = hbonds<BR> <BR> <BR> <BR> <BR> <BR><BR><DIV> <BR class="khtml-block-placeholder"></DIV><HR size="1"> Unlimited freedom, unlimited storage. <A href="http://in.rd.yahoo.com/tagline_mail_2/*http://help.yahoo.com/l/in/yahoo/mail/yahoomail/tools/tools-08.html/">Get it now</A><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">_______________________________________________</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">gmx-users mailing list<SPAN class="Apple-converted-space"> </SPAN><A href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</A></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><A href="http://www.gromacs.org/mailman/listinfo/gmx-users">http://www.gromacs.org/mailman/listinfo/gmx-users</A></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Please search the archive at <A href="http://www.gromacs.org/search">http://www.gromacs.org/search</A> before posting!</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Please don't post (un)subscribe requests to the list. Use the<SPAN class="Apple-converted-space"> </SPAN></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">www interface or send it to <A href="mailto:gmx-users-request@gromacs.org">gmx-users-request@gromacs.org</A>.</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Can't post? Read <A href="http://www.gromacs.org/mailing_lists/users.php">http://www.gromacs.org/mailing_lists/users.php</A></DIV> </BLOCKQUOTE></DIV><BR></DIV></BODY></HTML>