Your script is long and complicated and requires a data file
I don't have. I'm asking you to simplify it to something
small and concise that illustrates where LAMMPS is
having a problem, eliminating the extraneous stuff.
Steve
On Mon, May 3, 2010 at 4:11 PM, YiDong <yidong80@...> wrote:
> Sorry for the confusion,
>
> Here is the input script
>
> ===============
>
> dimension 3
> boundary p p p
> atom_style atomic
>
> read_data Al_CLJ.dat
> mass * 26.982
>
> pair_style eam/alloy
> pair_coeff * * /usr4/dong/Atomic_Junctions/potentials/Al-LEA.eam.alloy Al
> Al
>
> neighbor 0.3 bin
> neigh_modify delay 5
>
> region r_uppf block INF INF INF INF 100 INF units box
> region r_lowf block INF INF INF INF INF -100 units box
> group g_uppf region r_uppf
> group g_lowf region r_lowf
>
> group g_fix union g_uppf g_lowf
> group g_free subtract all g_fix
>
> compute Ctemp all temp
> compute Cpress all pressure Ctemp
> compute CEpat all pe/atom
> compute CNAat all cna/atom 3.45689
>
> compute Cpressfat g_free stress/atom
> compute Cpressf g_free reduce sum c_Cpressfat[5]
> variable Vsigmaxz equal -c_Cpressf/vol
>
> dump 1 all custom 50 dump_min id type x y z c_CEpat c_CNAat
> c_Cpressfat[1] c_Cpressfat[2] c_Cpressfat[3] c_Cpressfat[5] fx fy fz
>
> # ###########
> # Relax the system
>
> minimize 1e-10 0.0 1000 100000
> undump 1
>
>
> # ###########
> # Start Loading ...
>
> reset_timestep 0
>
>
> fix hold g_fix setforce 0.0 0.0 0.0
> velocity g_fix set 0.0 0.0 0.0 sum no units box
>
> fix 2 all nve
> timestep 0.01
>
> dump 2 all custom 20000 dump_shear_* id type x y z c_CEpat c_CNAat fx
> fy fz
>
>
> variable s equal lz*5e-5
> variable N equal count(g_free)
> variable c atom sqrt(fx*fx+fy*fy+fz*fz)
> compute Cmf g_free reduce sum v_c
>
> displace_atoms g_uppf move $s 0.0 0.0 units box
> minimize 1.0e-12 1.0e-10 1000 100000
> variable m equal c_Cmf/$N ( or 'variable m equal c_Cmf/v_N', I tried
> both, doesn't work....)
>
> variable l1 loop 20
> label loop2
> run 0
> print " mean_gradient_force = $m at loop = $l1"
> run 100
> if $m < 1e-10 then "jump in_test-shear_displace break"
> next l1
> jump in_test-shear_displace loop2
> label break
>
>
> =====================================
>
> Thanks a lot!
>
>
> Best
> yi
>
> Steve Plimpton wrote:
>>
>> Your script doesn't define the variable "c". Please
>> post as simple as possible a script which reproduces
>> the problem.
>>
>> Steve
>>
>> On Fri, Apr 30, 2010 at 9:36 AM, YiDong <yidong80@...> wrote:
>>
>>>
>>> Hi, Steve,
>>>
>>> Suggested by the variable doc page, I've tried to put 'run 0' before
>>> using the variable, but still no luck with error msg "/Compute used in
>>> variable between runs is not current/". Maybe I misunderstood the doc
>>> page.... Could you please give me some advices? Attached is the input
>>> file
>>> where I introduced the variable and compute
>>>
>>> Thanks a lot!
>>>
>>>
>>> ==================
>>>
>>> displace_atoms g_uppf move $s 0.0 0.0 units box
>>> minimize 1.0e-12 1.0e-10 1000 100000
>>>
>>> compute Cmf g_free reduce sum v_c
>>> variable m equal c_Cmf/$N
>>> variable l1 loop 2
>>> label loop2
>>> run 0
>>> print " mean_gradient_force = $m at loop = $l1"
>>> run 10
>>> if $m < 1e-10 then "jump in_test-shear_displace break"
>>> next l1
>>> jump in_test-shear_displace loop2
>>> label break
>>> ===================
>>>
>>> Best
>>> yi
>>>
>>>
>>>
>>> Steve Plimpton wrote:
>>>
>>>>
>>>> The variable doc page discusses this, at the bottom,
>>>> in the section on Variable Accuracy.
>>>>
>>>> Steve
>>>>
>>>> On Thu, Apr 29, 2010 at 11:41 AM, YiDong <yidong80@...> wrote:
>>>>
>>>>
>>>>>
>>>>> Dear all,
>>>>>
>>>>> i have an another question about using compute in loops...
>>>>> Now I tried to calculate a variable inside the loop using some computed
>>>>> value. Following is the part of the input including the loop part
>>>>>
>>>>> I got error msg as /" Compute used in variable between runs is not
>>>>> current "/
>>>>>
>>>>> Could you suggest me how to resolve this ?
>>>>>
>>>>> Thanks a lot
>>>>>
>>>>>
>>>>> Best
>>>>> yi
>>>>>
>>>>> =============== input file ====================
>>>>>
>>>>> # ###########
>>>>> # Relax the system
>>>>>
>>>>> minimize 1e-10 0.0 1000 100000
>>>>>
>>>>>
>>>>> # ###########
>>>>> # Start Loading ...
>>>>>
>>>>>
>>>>> dump 2 all custom 1 dump_shear_* id type x y z c_CEpat c_CNAat
>>>>> fx
>>>>> fy fz
>>>>>
>>>>> displace_atoms g_uppf move 1.0 0.0 0.0 units box
>>>>>
>>>>> variable N equal count(g_free)
>>>>> variable f atom sqrt(fx*fx+fy*fy+fz*fz)
>>>>> compute Cmf g_free reduce sum v_f
>>>>> variable m equal c_Cmf/N
>>>>>
>>>>> minimize 1.0e-12 1.0e-10 1000 100000
>>>>>
>>>>> # do the quasidynamics relaxaton
>>>>>
>>>>> variable l loop 2
>>>>> label loop
>>>>> run 20
>>>>>
>>>>> print " mean_gradient_force = $m at loop = $l"
>>>>> if $m < 1e-10 then "jump in_test-shear_displace break"
>>>>> next l
>>>>> jump in_test-shear_displace loop
>>>>>
>>>>> label break
>>>>>
>>>>> ================= end of the input file ===========================
>>>>>
>>>>>
>>>>>
>>>>> ------------------------------------------------------------------------------
>>>>> _______________________________________________
>>>>> lammps-users mailing list
>>>>> lammps-users@...
>>>>> https://lists.sourceforge.net/lists/listinfo/lammps-users
>>>>>
>>>>>
>>>>>
>>>>
>>>>
>>>
>>>
>>
>>
>
>
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