Are you running the analyses on your own computer or are you connecting to a shared resource/server/cluster and running the analyses?
Best regards
// Gustaf
> On 22 Mar 2021, at 18:18, MYRIAN TORRES RICO <myriam.torres.iiq.csic.es> wrote:
>
> 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 Tue Mar 23 2021 - 01:00:02 PDT
