Hi Amber users,
I found topic *STOP PMEMD Terminated Abnormally *on the mailing list, but
havent found the solution for my case. Could you please help take a look?
I have run MD simulation (85ns) for my model with an interval of 5ns for
each run.
I got "*STOP PMEMD Terminated Abnormally*!", and the output file gave me an
error:
*ERROR: I could not understand line 29789*
*-327.9383128 54.8526179-268.4522643*
In the rst file, i.e. md80ns.rst, the line 29789 is shown as below:
*line29788: -327.4408536 55.5700723-268.8447251-327.5749078
56.3079440-268.2499086*
*line29789: -327.9383128 54.8526179-268.4522643*
*line29790: -0.1930019 -0.1454533 -0.1407440 -0.0039895 -0.4009776
-2.3164018*
I have no idea what causes the problem here because the format (6 columns
or 3 columns in the line 29789) is similar to other successful files (e.g.
md75ns.rst).
My md.in is as below:
*&cntrl*
* imin=0,*
* irest=1,*
* ntx=7,*
* ntb=2,*
* pres0=1.0,*
* ntp=1,*
* taup=2.0,*
* cut=10.0,*
* ntr=0,*
* ntc=2,*
* ntf=2,*
* tempi=300.0,*
* temp0=300.0,*
* ntt=3,*
* gamma_ln=1.0,*
* nstlim=2500000,*
* dt=0.002,*
* ntpr=2500,*
* ntwx=2500,*
* ntwr=2500*
* /*
By the way, it happened once before (e.g. to the file md70ns.rst), but when
I repeated the run on another machine, it was fine. And with this machine,
it occurs as mentioned above.
Please help.
Thank you very much.
Regards,
Chinh
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Aug 13 2014 - 00:30:02 PDT
