Hi Dan,
I have ran this calculation directly and effectively it doesn't
requires very memory...
Thanks in advance,
Myriam
Daniel Roe <daniel.r.roe.gmail.com> escribió:
> Hi,
>
> It doesn't look like you're doing anything very memory intensive; 4
> double precision data sets of length 36842 is like 1 MB worth of data
> total. What version of cpptraj are you using? Are you running this
> directly or via a queuing system (e.g. slurm)?
>
> -Dan
>
> On Mon, Mar 22, 2021 at 5:38 AM MYRIAN TORRES RICO
> <myriam.torres.iiq.csic.es> wrote:
>>
>>
>> Hi alls,
>>
>> I have a problem when I launch cpptraj because the calculation stops at 40%:
>>
>>
>> PARAMETER FILES (1 total):
>> 0: smp-193-ptn3rig.top, 88835 atoms, 28975 res, box: Orthogonal,
>> 28823 mol, 28811 solvent
>>
>> INPUT TRAJECTORIES (1 total):
>> 0: 'smp-193ptn_vcon3.mdcrd' is an AMBER trajectory, Parm
>> smp-193-ptn3rig.top (Orthogonal box) (reading 36842 of 36842)
>> Coordinate processing will occur on 36842 frames.
>>
>> BEGIN TRAJECTORY PROCESSING:
>> .....................................................
>> ACTION SETUP FOR PARM 'smp-193-ptn3rig.top' (4 actions):
>> 0: [pucker p1 .2175 .2190 .2187 .2184 .2178 @2177 out pucker1.dat
>> cremer amplitude theta range360]
>> [.2175](1) [.2190](1) [.2187](1) [.2184](1) [@2178](1) [@2177](1)
>> 1: [pucker p2 .2193 .2207 @2205 @2202 @2196 @2195 out pucker2.dat
>> cremer amplitude theta range360]
>> [.2193](1) [.2207](1) [@2205](1) [@2202](1) [@2196](1) [@2195](1)
>> 2: [pucker p3 @2218 @2233 @2230 @2227 @2221 @2220 out pucker3.dat
>> cremer amplitude theta range360]
>> [.2218](1) [@2233](1) [@2230](1) [@2227](1) [@2221](1) [@2220](1)
>> 3: [pucker p4 .2236 .2250 .2248 .2245 .2239 .2238 out pucker4.dat
>> cremer amplitude theta range360]
>> [@2236](1) [@2250](1) [@2248](1) [@2245](1) [@2239](1) [@2238](1)
>> ----- smp-193ptn_vcon3.mdcrd (1-36842, 1) -----
>> 0% 10% 20% 30% 40% Killed
>>
>>
>>
>> Any idea? Maybe is the cluster's problem?
>>
>> Thanks in advance,
>>
>>
>> Myriam
>>
>>
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>
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Received on Mon Mar 22 2021 - 10:30:02 PDT
