Dear users.<br><br>greetings. <br><br>after minimization, when I change integrator = md by integrator = nm and adding <br><br>nstvout = 500 and gen_vel = yes I receive the following error:<br><br>###################################################<br>
Back Off! I just backed up md.log to ./#md.log.15#<br>Reading file 3ns.tpr, VERSION 3.3.1 (single precision)<br>NOTE: This version of Gromacs has been compiled in single precision,<br> which MIGHT not be accurate enough for normal mode analysis.<br>
Gromacs now uses sparse matrix storage, so the memory requirements<br> are fairly modest even if you recompile in double precision.<br><br>Non-cutoff electrostatics used, forcing full Hessian format.<br>Allocating Hessian memory...<br>
<br>-------------------------------------------------------<br>Program mdrun, VERSION 3.3.1<br>Source code file: smalloc.c, line: 113<br><br>Fatal error:<br>calloc for full_matrix (nelem=-707915632, elsize=4, file minimize.c, line 1854)<br>
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