DFTB NPT_I AIMD Error CPASSERT failed

[Dobromir A Kalchevski]

Hello,

I'm trying a DFTB NPT_I calculation and I used the tutorial (https://www.cp2k.org/exercises:2015_cecam_tutorial:mtd1) to set it up. I get the following error after the 0-th step in the .ener file:

Writing TRAJECTORY 1_0 to QD-pos-1.xyz

 *******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/                             CPASSERT failed                          *
 *    |                                                                        *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                                   pw/pw_grid_info.F:195 *
 *******************************************************************************


 ===== Routine Calling Stack =====

            7 pw_grid_setup
            6 pw_env_rebuild
            5 qs_env_rebuild_pw_env
            4 qs_forces
            3 velocity_verlet
            2 qs_mol_dyn_low
            1 CP2K

Can you please help me out ?

I am attaching the input and the geometry

Thanx in advance,

Dobromir

[Dobromir A Kalchevski]

I guess I had forgotten to include a BAROSTAT (this is my first MD) ... now there is no error. After all an NPT_I must have a barostat. Still, now the system runs on only 1 core after about 50 steps (I think when the temperature starts going up) and the calculation is extremely slow. cp2k never needed OMP_NUM_THREADS before and even after I set it it still runs on 1 core. What settings should I change.

Also, the system exploded (the atoms are all over the place) - wasn't NPT supposed to NOT do that ?

This is what I included:

     &BAROSTAT
       PRESSURE     1.0000000000000000E+00
       TIMECON    100
    &THERMOSTAT
      &NOSE
        LENGTH 3
        YOSHIDA 3
        TIMECON 100.0
        MTS 2
      &END NOSE
    &END
     &END BAROSTAT

Best Regards,

Dobromir

[Dobromir A Kalchevski]

@ 10.0K the program exits with the same error as before. @100.0K with and without TEMP_TOL 10 or 100 the system still explodes and the program runs at 1 core.

[Dobromir A Kalchevski]

NVE with ANNEALING 0.05 @ 100.0 K goes completely haywire with unphysical results in the geometry (atoms clumping together, too close for realistic bonding)

I'm sorry if I'm overlooking general things about MD and this is not the place to ask, but what is going on ?