[CP2K-user] [CP2K:18709] question about MD with CP2K

[Jürg Hutter]

Hi
there are several possibilities to optimize your input. However, the most important one is to
delete the line
STRESS_TENSOR NUMERICAL.

Further improvements are: optimize box size and use PERIODIC NONE (CELL and POISSON SOLVER).
Use OT optimizer (DIIS) with Preconditioner.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Lorenzo Niccoli <lore.niccoli at gmail.com>
Sent: Tuesday, April 25, 2023 11:57 AM
To: cp2k
Subject: [CP2K:18707] question about MD with CP2K

Dear CP2K users,
I am a new new user of CP2K and I am trying to run an MD simulation on an organic radical but I am facing a (possible) issue.
I have noticed that the calculation time for each step is on average 460 s, which to me seems to be too much (see table). I am running this calculation on a cluster using 2 nodes with 48 CPU cores.

Is there something in my input file which is not optmized? My input file is attached.

Thank you in advance for your answers.

Best regards,
Lorenzo Niccoli

%%%%
# Step Nr.      Time[fs]              Temp[K]                UsedTime[s]
         0            0.000000        300.000000000      0.000000000
         1            0.400000        300.526617649    875.532656908
         2            0.800000        346.841696276    447.745541096
         3            1.200000        429.822906943    459.337625980
         4            1.600000        534.713771455    466.973836899
         5            2.000000        644.627510605    455.162328959
         6            2.400000        743.855370755    481.569923162
         7            2.800000        820.086739425    483.003165960
         8            3.200000        866.136272267    466.226375103
         9            3.600000        880.063488678    468.681922913
        10            4.000000        864.338503537    477.251532078
        11            4.400000        824.392130735    522.710820913
        12            4.800000        767.158772872    469.580554008
        13            5.200000        699.896492705    454.877584934
        14            5.600000        629.394927206    438.618328094
        15            6.000000        561.248417209    442.264138937



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