Displaying restart file

[Hasan Al-Mahayni]

Hi,

I am running a simple energy calculation on a slab using ASE, with k-points. Usually, I get the projectname-1.restart file outputted but it doesn't appear here. Is there a tag or something to make it output a .restart file so I can continue the calculations? This is my input file:

!!! Generated by ASE !!! &MOTION &PRINT &TRAJECTORY FORMAT XYZ &END TRAJECTORY &CELL &END CELL &END PRINT &END MOTION &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL &DFT UKS .TRUE. CHARGE 0 MULTIPLICITY 1 WFN_RESTART_FILE_NAME cp2k-RESTART.kp BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL &MGRID NGRIDS 5 RELATIVE_CUTOFF 50 CUTOFF [eV] 8.000000000000000000e+02 &END MGRID &QS EPS_DEFAULT 1.0E-12 METHOD GPW EXTRAPOLATION USE_GUESS &END QS &SCF SCF_GUESS RESTART ADDED_MOS 200 CHOLESKY OFF MAX_SCF 200 &SMEAR T METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 3.0000E+2 &END SMEAR &MIXING T METHOD BROYDEN_MIXING ALPHA 4.0000000000000002E-01 BETA 1.5000000000000000E+00 NMIXING 5 NBUFFER 8 &END MIXING &END SCF &POISSON POISSON_SOLVER PERIODIC PERIODIC XYZ &END POISSON &KPOINTS SCHEME MONKHORST-PACK 8 8 8 FULL_GRID .TRUE. &END KPOINTS &LS_SCF MAX_SCF 200 &END LS_SCF &XC &XC_FUNCTIONAL &PBE &END PBE &END XC_FUNCTIONAL &END XC &END DFT &PRINT &STRESS_TENSOR ON &END STRESS_TENSOR &END PRINT &SUBSYS &COORD Cu 2.683164727356096790e+01 1.647377632857454444e+01 1.500000000000000000e+01 Cu 2.938430275364440547e+01 1.647377632857454444e+01 1.500000000000000000e+01 Cu 3.193695823372784304e+01 1.647377632857454444e+01 1.500000000000000000e+01 Cu 3.448961371381128060e+01 1.647377632857454444e+01 1.500000000000000000e+01 Cu 2.810797501360268669e+01 1.868444082143636109e+01 1.500000000000000000e+01 Cu 3.066063049368612425e+01 1.868444082143636109e+01 1.500000000000000000e+01 Cu 3.321328597376955827e+01 1.868444082143636109e+01 1.500000000000000000e+01 Cu 3.576594145385299583e+01 1.868444082143636109e+01 1.500000000000000000e+01 Cu 2.938430275364440547e+01 2.089510531429818130e+01 1.500000000000000000e+01 Cu 3.193695823372784304e+01 2.089510531429818130e+01 1.500000000000000000e+01 Cu 3.448961371381128060e+01 2.089510531429818130e+01 1.500000000000000000e+01 Cu 3.704226919389471107e+01 2.089510531429818130e+01 1.500000000000000000e+01 Cu 3.066063049368612070e+01 2.310576980716000151e+01 1.500000000000000000e+01 Cu 3.321328597376955827e+01 2.310576980716000151e+01 1.500000000000000000e+01 Cu 3.576594145385299583e+01 2.310576980716000151e+01 1.500000000000000000e+01 Cu 3.831859693393643340e+01 2.310576980716000151e+01 1.500000000000000000e+01 Cu 2.683164727356096790e+01 1.500000000000000000e+01 1.708423447177455046e+01 Cu 2.938430275364440547e+01 1.500000000000000000e+01 1.708423447177455046e+01 Cu 3.193695823372784304e+01 1.500000000000000000e+01 1.708423447177455046e+01 Cu 3.448961371381128060e+01 1.500000000000000000e+01 1.708423447177455046e+01 Cu 2.810797501360268669e+01 1.721066449286181665e+01 1.708423447177455046e+01 Cu 3.066063049368612425e+01 1.721066449286181665e+01 1.708423447177455046e+01 Cu 3.321328597376955827e+01 1.721066449286181665e+01 1.708423447177455046e+01 Cu 3.576594145385299583e+01 1.721066449286181665e+01 1.708423447177455046e+01 Cu 2.938430275364440547e+01 1.942132898572363686e+01 1.708423447177455046e+01 Cu 3.193695823372784304e+01 1.942132898572363686e+01 1.708423447177455046e+01 Cu 3.448961371381128060e+01 1.942132898572363686e+01 1.708423447177455046e+01 Cu 3.704226919389471107e+01 1.942132898572363686e+01 1.708423447177455046e+01 Cu 3.066063049368612425e+01 2.163199347858545352e+01 1.708423447177455046e+01 Cu 3.321328597376955827e+01 2.163199347858545352e+01 1.708423447177455046e+01 Cu 3.576594145385299583e+01 2.163199347858545352e+01 1.708423447177455046e+01 Cu 3.831859693393643340e+01 2.163199347858545352e+01 1.708423447177455046e+01 &END COORD &CELL PERIODIC XY A 4.314986775165566257e+01 0.000000000000000000e+00 0.000000000000000000e+00 B 2.200037645584174584e+01 3.810576980716000151e+01 0.000000000000000000e+00 C 0.000000000000000000e+00 0.000000000000000000e+00 3.208423447177455046e+01 &END CELL &KIND Cu BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE &END KIND &END SUBSYS &END FORCE_EVAL &GLOBAL PROJECT cp2k PRINT_LEVEL MEDIUM &END GLOBAL

Thanks, 

Hasan.

[Fabian Ducry]

Hi Hasan,

You can control the printing of the restart file with the MOTION%PRINT%RESTART section.

Best,

Fabian

[Hasan Al-Mahayni]

Hi,

I tried this:

&MOTION
&PRINT
      &RESTART HIGH
      &END RESTART

      &TRAJECTORY
         FORMAT XYZ
      &END TRAJECTORY
      &CELL

      &END CELL
   &END PRINT
&END MOTION

It still doesn't output anything...

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[Fabian Ducry]

Are you running just an ENERGY_FORCE calculation with CP2K and perform the optimization/MD in ASE? CP2K does not print a restart file for ENERGY_FORCE calculations, because there is no change in the coordinates. ASE should have all the information to restart the simulation.

Fabian

[Hasan Al-Mahayni]

Hi,

I see, thank you. Does this mean that ASE will continue from where it left off always? Like if the job terminates in the middle of the script, will it continue from there?

On Thu, Jun 4, 2020 at 1:44 AM Fabian Ducry <fabia...@gmail.com> wrote:

Are you running just an ENERGY_FORCE calculation with CP2K and perform the optimization/MD in ASE? CP2K does not print a restart file for ENERGY_FORCE calculations, because there is no change in the coordinates. ASE should have all the information to restart the simulation.

Fabian

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[Fabian Ducry]

No, ASE does not automatically restart. The restarting is well documented on the ASE website, e.g for optimization see here: https://wiki.fysik.dtu.dk/ase/ase/optimize.html?highlight=restart

Fabian