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