Hello everyone,
I have a dump file consisting 1000 frames in dump.lammpstrj format,below
ITEM: TIMESTEP
42000000
ITEM: NUMBER OF ATOMS
25470
ITEM: BOX BOUNDS pp pp pp
-3.0000000000000000e+01 9.7920000000000002e+01
-3.0000000000000000e+01 9.7799999999999997e+01
-3.0000000000000000e+01 1.5000000000000000e+02
ITEM: ATOMS id type x y z
6751 13 -28.2925 -29.8285 -10.05
want to calculate the density profile using rerun command by following command
compute zden2 ionic chunk/atom bin/cylinder z -1 0.5 31 31 0 20 2 units box
fix zden4 ionic ave/chunk 10 10000 100000 zden2 density/mass file liq.profile #ave running
rerun dump.lammpstrj dump x y z
using the above command , the data is not printing in the file,whereas when i give the interval ave/chunk 1 1 1 the data are printing,but for getting smooth density profile i need the interval to be more.Is there anyoption so that the data will print after 100000 steps??plpl help
Hello everyone,
I have a dump file consisting 1000 frames in dump.lammpstrj format,below
ITEM: TIMESTEP
42000000
ITEM: NUMBER OF ATOMS
25470
ITEM: BOX BOUNDS pp pp pp
-3.0000000000000000e+01 9.7920000000000002e+01
-3.0000000000000000e+01 9.7799999999999997e+01
-3.0000000000000000e+01 1.5000000000000000e+02
ITEM: ATOMS id type x y z
6751 13 -28.2925 -29.8285 -10.05
want to calculate the density profile using rerun command by following command
compute zden2 ionic chunk/atom bin/cylinder z -1 0.5 31 31 0 20 2 units box
fix zden4 ionic ave/chunk 10 10000 100000 zden2 density/mass file liq.profile #ave running
rerun dump.lammpstrj dump x y z
using the above command , the data is not printing in the file,whereas when i give the interval ave/chunk 1 1 1 the data are printing,but for getting smooth density profile i need the interval to be more.Is there anyoption so that the data will print after 100000 steps??plpl help
Hello everyone,
I have a dump file consisting 1000 frames in dump.lammpstrj format,below
ITEM: TIMESTEP
42000000
ITEM: NUMBER OF ATOMS
25470
ITEM: BOX BOUNDS pp pp pp
-3.0000000000000000e+01 9.7920000000000002e+01
-3.0000000000000000e+01 9.7799999999999997e+01
-3.0000000000000000e+01 1.5000000000000000e+02
ITEM: ATOMS id type x y z
6751 13 -28.2925 -29.8285 -10.05
want to calculate the density profile using rerun command by following command
compute zden2 ionic chunk/atom bin/cylinder z -1 0.5 31 31 0 20 2 units box
fix zden4 ionic ave/chunk 10 10000 100000 zden2 density/mass file liq.profile #ave running
you say you have 1000 frames in your trajectory file, but here you are
asking for 10000 repetitions. that cannot work.
axel.