Dear all,
But the code only can run 90 step. then the error occurred. and How can I
fix it ?
Thanks
Phil
"
NSTEP = 90 TIME(PS) = 0.090 TEMP(K) = 639.34 PRESS =
0.0
Etot = -95868.8650 EKtot = 7380.9276 EPtot =
-103249.7926
BOND = 0.0000 ANGLE = 0.0000 DIHED =
0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS =
2935.6376
EELEC = -17735.3209 EHBOND = 0.0000 RESTRAINT =
0.0000
EXTERNESCF= -88450.1093
Ewald error estimate: 0.4725E-03
------------------------------------------------------------------------------
CONVERGED AT 0 ITERATIONS
vlimit exceeded for step 90; vmax = 44.7032
CONVERGED AT 0 ITERATIONS
vlimit exceeded for step 91; vmax = 47.1611
CONVERGED AT 0 ITERATIONS
CONVERGED AT 0 ITERATIONS
CONVERGED AT 0 ITERATIONS
CONVERGED AT 0 ITERATIONS
CONVERGED AT 0 ITERATIONS
CONVERGED AT 0 ITERATIONS
CONVERGED AT 0 ITERATIONS
ENERGY CONTRIBUTIONS IN A.U.
ONE ELECTRON COULOMB NUCLEAR
-127.9238335 0.0000000 0.4584624
vlimit exceeded for step 98; vmax = 20.4068
****************************************************
ERROR: QM region + cutoff larger than box dimension:
QM-MM Cutoff = 12.0000
Coord Lower Upper Size Radius of largest sphere inside unit
cell
X -19.717 19.223 38.940 21.604
Y -20.268 23.057 43.325 21.604
Z -20.170 20.263 40.433 21.604
****************************************************
SANDER BOMB in subroutine QM_CHECK_PERIODIC<qm_mm.f>
QM region + cutoff larger than box
cannot continue, need larger box.
2015-08-18 15:59 GMT+08:00 Yeng-Tseng Wang <c00jsw00.gmail.com>:
> Dear All,
> I finish editing the the code (qm2_extern_lio_module.F90), and the sander
> with the MUTI-GPU of LIO can run. The test case is working now.
> How can I update my code ?
> Thanks for your help
> Phil
>
>
>
> 2015-08-18 2:10 GMT+08:00 Adrian Roitberg <roitberg.ufl.edu>:
>
>> Dear Phil
>>
>> You are trying to access a very advanced lio option, not an amber one.
>> This is not the correct place to get your answers. I am copying your email
>> to one of the lio developers in my group that should be able to help you.
>>
>> adrian
>>
>>
>>
>> On 8/17/15 12:21 PM, Yeng-Tseng Wang wrote:
>>
>>> Dear Jason,
>>> Thanks for your help and I have overcome the problem. Then I want to use
>>> the mutiGPU version of lio to run QMMM simulation, but this can't work
>>> now.
>>> How could me modify the sander codes?
>>> Thanks
>>> Phil
>>>
>>> 2015-08-16 1:22 GMT+08:00 Jason Swails <jason.swails.gmail.com>:
>>>
>>> On Sat, Aug 15, 2015 at 12:58 PM, Yeng-Tseng Wang <c00jsw00.gmail.com>
>>>> wrote:
>>>>
>>>> Dear All,
>>>>> I have installed the LIO code, but I can't use the code to run a QMMM
>>>>> simulation.
>>>>> The error message:
>>>>> A_TO_BOHRS = 1.889726132873E+00
>>>>> AU_TO_KCAL = 6.2750946943E+02
>>>>> AU_TO_DEBYE = 2.54174623E+00
>>>>> SANDER BOMB in subroutine qm2_extern_get_qm_forces
>>>>> Lio is not enabled
>>>>> Check your installation or reconfigure with the -lio option.
>>>>>
>>>>>
>>>>> how can I overcome the bug ?
>>>>>
>>>>> ​Follow the instructions. Re-run "configure" with the -lio flag and
>>>> recompile.
>>>>
>>>> HTH,
>>>> Jason
>>>>
>>>> --
>>>> Jason M. Swails
>>>> BioMaPS,
>>>> Rutgers University
>>>> Postdoctoral Researcher
>>>> _______________________________________________
>>>> AMBER mailing list
>>>> AMBER.ambermd.org
>>>> http://lists.ambermd.org/mailman/listinfo/amber
>>>>
>>>> _______________________________________________
>>> AMBER mailing list
>>> AMBER.ambermd.org
>>> http://lists.ambermd.org/mailman/listinfo/amber
>>>
>>
>> --
>> Dr. Adrian E. Roitberg
>> Professor.
>> Department of Chemistry
>> University of Florida
>> roitberg.ufl.edu
>> 352-392-6972
>>
>>
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Aug 18 2015 - 01:30:05 PDT
