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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Received on Mon Mar 22 2021 - 07:30:04 PDT
