Dear Amber users,
I have encounted a problem with sander.MPI procedure. I use ambertools 15 without amber 14, my operate system is Ubuntu 10.10,and I change the parameter of $AMBERHOME/AmberTools/src/sqm/qm2_dftb_module.F90”± from 700 to 1500.
1£©If I conduct a MD simulation of structure A with sander.MPI, and the simulation stoped without any error messages.
=======ended at this place===========
APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
using 5000.0 points per unit in tabled values
TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff
| CHECK switch(x): max rel err = 0.2738E-14 at 2.422500
| CHECK d/dx switch(x): max rel err = 0.8332E-11 at 2.782960
---------------------------- -------------------------------------------------------
| Local SIZE OF NONBOND LIST = 1360159
| TOTAL SIZE OF NONBOND LIST = 16449139
===================================
2£©If I conduct a MD simulation of structure A with sander, and the simulation goes well.
3) If I conduct a minization of structure A with sander, and the simulation goes well.
3£©If I conduct a MD simulation of structure B with sander.MPI, and the simulation goes well.
I cannot think of the reasons with the failure of my MD simulation, can anyone give me some advice.
Best wishes,
Huang jinfeng
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Received on Wed Mar 30 2016 - 08:30:04 PDT
