Hi all,
I ha dwritten about the protocol regarding the simulated anealling
earlier. I also want to share a problem which i am facing with this
protcol. After running for for about 40 ps it showed the following error:
Frac coord min, max: -1.17673771E-05 0.846951537
The system has extended beyond
the extent of the virtual box.
Restarting sander will recalculate
a new virtual box with 30 Angstroms
extra on each side, if there is a
restart file for this configuration.
EWALD BOMB in subroutine Routine: map_coords (ew_force.f)
Atom out of bounds. If a restart has been written,
restarting should resolve the error
As suggested by the error i restarted the run and it started to run again.
But after for some time it againg showed the same error. This time when i
restarted the run it did not work and the process stopped with this
message in the output file :
1. RESOURCE USE:
--------------------------------------------------------------------------------
| Flags: | NONPERIODIC ntb=0 and igb=0: Setting up nonperiodic simulation
Ewald PARAMETER RANGE CHECKING:
parameter nfft2: (grid size) has value 270
This is outside the legal range
Lower limit: 6 Upper limit: 256
Check ew_legal.h
I made changes in the ew_legal.h file, i.e. i increased the upper limit
from the default value of 256 to 300. even with this it showed the message
again this time saying that the
parameter nfft2: (grid size) has value 360
so i again increased the value to 350. after this the process finished the
required 90 ps succesfully. Now I want to again run the same process for
the second time.
This time again it stopped with the same message to restart the run but
stoppes wiht the message to again increase the grid size.
1. RESOURCE USE:
--------------------------------------------------------------------------------
| Flags: | NONPERIODIC ntb=0 and igb=0: Setting up nonperiodic simulation
Ewald PARAMETER RANGE CHECKING:
parameter nfft2: (grid size) has value 360
This is outside the legal range
Lower limit: 6 Upper limit: 350
Check ew_legal.h
1. I want to know that what should i do?
2. why does it happen again and again, i.e why does the size of the grid
increase when the system is the same with the same parameters.?
3. Should i again increase the grid size form 350 or is there any other
alternative.
Kindly give any suggestins.
With regards
Anshul
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Received on Thu Jun 03 2004 - 05:53:00 PDT
