Hi, everyone,
I use the module Gulp in MS to do simulation, recently i use the function "checkpoint/restart", but experiencing a trouble.
Simply speaking, my simulation experiment is to make two silica nanoparticles move towards each other under the influence of time-dependence external forces. The whole process involved an initial equilibration process and subsequent production process. The external force will be withdrawn after certain simulation time in the production process, then the two silica nanoparticles can further move toward each other, collide with each other followed by a rebound, at last move away from each other. That’s it.
After ruuning a job in gulp for 25000 steps, then extracted the information in the restart file (in my case is SiO2_quartz_10.res) into a new input file (SiO2_quartz_10.gin2) and further modify the input files (correct the problems in the restart files), then use it as new input file to continue running the job, but it stopped just after one step with the error message:
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! ERROR : temperature has exceeded maximum allowed set by mdmaxtemp
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
In order to solve this problem, so i changed the thermostat parameter to a much bigger one (200 times former value) and changed the timestep to a much smaller one(0.1% former value), but the issue still exists. (Even it works, the experimental parameters have changed, and the trajectory files obtained before and after restart are incomparable.)
Have you experienced this similar problem before?
I look forward to receiving any advice on this since i have been stuck for a long time!
Thanks alot in advance!
Best regards,
Weifu
I use the module Gulp in MS to do simulation, recently i use the function "checkpoint/restart", but experiencing a trouble.
Simply speaking, my simulation experiment is to make two silica nanoparticles move towards each other under the influence of time-dependence external forces. The whole process involved an initial equilibration process and subsequent production process. The external force will be withdrawn after certain simulation time in the production process, then the two silica nanoparticles can further move toward each other, collide with each other followed by a rebound, at last move away from each other. That’s it.
After ruuning a job in gulp for 25000 steps, then extracted the information in the restart file (in my case is SiO2_quartz_10.res) into a new input file (SiO2_quartz_10.gin2) and further modify the input files (correct the problems in the restart files), then use it as new input file to continue running the job, but it stopped just after one step with the error message:
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! ERROR : temperature has exceeded maximum allowed set by mdmaxtemp
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
In order to solve this problem, so i changed the thermostat parameter to a much bigger one (200 times former value) and changed the timestep to a much smaller one(0.1% former value), but the issue still exists. (Even it works, the experimental parameters have changed, and the trajectory files obtained before and after restart are incomparable.)
Have you experienced this similar problem before?
I look forward to receiving any advice on this since i have been stuck for a long time!
Thanks alot in advance!
Best regards,
Weifu
