Hi,<br><div class="gmail_quote"><br>I want to add 80000 of a molecule including 6 atoms. But when I run each of the following commands:<br><br>genbox -ci H.gro -nmol 80000 -box 15 15 15 -p topol.top -o H-box.gro <br><br>genbox -ci H.gro -nmol 80000 -box 100 100 100 -p topol.top -o H-box.gro <br>
genbox -ci H.gro -nmol 80000 -box 150 150 150 -p topol.top -o H-box.gro <br>
<br>I receive the following errors or "not allocate memory'<br><br>Would you please guide me?<br><br>Thanks alot<br><br>Regards<br><br> Saly<br><br>System total charge: 0.000<br>Grid: 5 x 5 x 5 cells<br>nri = 1948, nrj = 22927<br>
Try 63309box_margin = 3t overlap:<br>
Neighborsearching with a cut-off of 3<br>Table routines are used for coulomb: FALSE<br>Table routines are used for vdw: FALSE<br>Cut-off's: NS: 3 Coulomb: 3 LJ: 3<br>System total charge: 0.000<br>Grid: 5 x 5 x 5 cells<br>
nri = 1946, nrj = 22921<br>Try 63310box_margin = 3t overlap:<br>Neighborsearching with a cut-off of 3<br>Table routines are used for coulomb: FALSE<br>Table routines are used for vdw: FALSE<br>Cut-off's: NS: 3 Coulomb: 3 LJ: 3<br>
System total charge: 0.000<br>Grid: 5 x 5 x 5 cells<br>nri = 1930, nrj = 22871<br>Try 63311box_margin = 3t overlap:<br>Neighborsearching with a cut-off of 3<br>Table routines are used for coulomb: FALSE<br>Table routines are used for vdw: FALSE<br>
Cut-off's: NS: 3 Coulomb: 3 LJ: 3<br>System total charge: 0.000<br>Grid: 5 x 5 x 5 cells<br>nri = 1930, nrj = 22911<br>Try 63312box_margin = 3t overlap:<br>Neighborsearching with a cut-off of 3<br>Table routines are used for coulomb: FALSE<br>
Table routines are used for vdw: FALSE<br>Cut-off's: NS: 3 Coulomb: 3 LJ: 3<br>System total charge: 0.000<br>Grid: 5 x 5 x 5 cells<br>nri = 1930, nrj = 22885<br>Try 63313box_margin = 3t overlap:<br>Neighborsearching with a cut-off of 3<br>
Table routines are used for coulomb: FALSE<br>Table routines are used for vdw: FALSE<br>Cut-off's: NS: 3 Coulomb: 3 LJ: 3<br>System total charge: 0.000<br>Grid: 5 x 5 x 5 cells<br>nri = 1935, nrj = 22846<br>
Try 63314box_margin = 3t overlap:<br>Neighborsearching with a cut-off of 3<br>Table routines are used for coulomb: FALSE<br>Table routines are used for vdw: FALSE<br>Cut-off's: NS: 3 Coulomb: 3 LJ: 3<br>System total charge: 0.000<br>
Grid: 5 x 5 x 5 cells<br>nri = 1936, nrj = 22827<br>Try 63315box_margin = 3t overlap:<br>Neighborsearching with a cut-off of 3<br>Table routines are used for coulomb: FALSE<br>Table routines are used for vdw: FALSE<br>
Cut-off's: NS: 3 Coulomb: 3 LJ: 3<br>System total charge: 0.000<br>Grid: 5 x 5 x 5 cells<br>nri = 1930, nrj = 22863<br>Try 63316box_margin = 3t overlap:<br>Neighborsearching with a cut-off of 3<br>Table routines are used for coulomb: FALSE<br>
Table routines are used for vdw: FALSE<br>Cut-off's: NS: 3 Coulomb: 3 LJ: 3<br>System total charge: 0.000<br>Killed<br><br>
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