[CP2K-user] [CP2K:16226] Strange shifts in pressure/stresses after restart of NVT simulations
Daniel Arismendi
danielarismendiarrieta at gmail.com
Sat Nov 13 14:39:47 UTC 2021
Dear All,
I have been running AIMD (NVT) simulations for a mixture of organic
solvents. In between the calculations, I had to change to a different HPC
centre to continue with my project.
I have noticed something strange after restarting the simulations (see
figure below).
[image: 05_cluster2_cluster1_stress_box1.png]
So far, T, KE, PE, CQ, etc., look fine for my system, but not the
stresses/pressures. I am not sure what the source of these shifts could be
when I change to a different cluster. Below I include the initial values
taken from the restart file for initializing the MD (I used various
versions of CP2K with the same restart file to check for inconsistencies)
*cluster1 cp2k 6.1*
******************************** GO CP2K GO!
**********************************
INITIAL POTENTIAL ENERGY[hartree] =
-0.349945704231E+04
INITIAL KINETIC ENERGY[hartree] =
0.143942324558E+01
INITIAL TEMPERATURE[K] =
474.213
INITIAL PRESSURE[bar] =
*0.114290175108E+05*
INITIAL VOLUME[bohr^3] =
0.489528592644E+05
INITIAL CELL LNTHS[bohr] = 0.3658132E+02 0.3658132E+02
0.3658132E+02
INITIAL CELL ANGLS[deg] = 0.9000000E+02 0.9000000E+02
0.9000000E+02
******************************** GO CP2K GO!
**********************************
*cluster1 cp2k 7.1*
******************************** GO CP2K GO!
**********************************
INITIAL POTENTIAL ENERGY[hartree] =
-0.349945704231E+04
INITIAL KINETIC ENERGY[hartree] =
0.143942324558E+01
INITIAL TEMPERATURE[K] =
474.213
INITIAL PRESSURE[bar] =
*0.114290175108E+05*
INITIAL VOLUME[bohr^3] =
0.489528592644E+05
INITIAL CELL LNTHS[bohr] = 0.3658132E+02 0.3658132E+02
0.3658132E+02
INITIAL CELL ANGLS[deg] = 0.9000000E+02 0.9000000E+02
0.9000000E+02
******************************** GO CP2K GO!
**********************************
*cluster 1 cp2k 8.2*
******************************** GO CP2K GO!
**********************************
INITIAL POTENTIAL ENERGY[hartree] =
-0.349945704231E+04
INITIAL KINETIC ENERGY[hartree] =
0.143942324558E+01
INITIAL TEMPERATURE[K] =
474.213
INITIAL PRESSURE[bar] =
*0.114290175108E+05*
INITIAL VOLUME[bohr^3] =
0.489528592644E+05
INITIAL CELL LNTHS[bohr] = 0.3658132E+02 0.3658132E+02
0.3658132E+02
INITIAL CELL ANGLS[deg] = 0.9000000E+02 0.9000000E+02
0.9000000E+02
******************************** GO CP2K GO!
**********************************
*cluster 2 cp2k 6.1*
******************************** GO CP2K GO!
**********************************
INITIAL POTENTIAL ENERGY[hartree] =
-0.349945704231E+04
INITIAL KINETIC ENERGY[hartree] =
0.143942324558E+01
INITIAL TEMPERATURE[K] =
474.213
INITIAL PRESSURE[bar] =
*0.264074306288E+05*
INITIAL VOLUME[bohr^3] =
0.489528592644E+05
INITIAL CELL LNTHS[bohr] = 0.3658132E+02 0.3658132E+02
0.3658132E+02
INITIAL CELL ANGLS[deg] = 0.9000000E+02 0.9000000E+02
0.9000000E+02
******************************** GO CP2K GO!
**********************************
*cluster 2 cp2k 7.1*
******************************** GO CP2K GO!
**********************************
INITIAL POTENTIAL ENERGY[hartree] =
-0.349945704231E+04
INITIAL KINETIC ENERGY[hartree] =
0.143942324558E+01
INITIAL TEMPERATURE[K] =
474.213
INITIAL PRESSURE[bar] =
*0.264074306288E+05*
INITIAL VOLUME[bohr^3] =
0.489528592644E+05
INITIAL CELL LNTHS[bohr] = 0.3658132E+02 0.3658132E+02
0.3658132E+02
INITIAL CELL ANGLS[deg] = 0.9000000E+02 0.9000000E+02
0.9000000E+02
******************************** GO CP2K GO!
**********************************
*cluster 2 cp2k 8.1*
******************************** GO CP2K GO!
**********************************
MD_INI| MD initialization
MD_INI| Potential energy [hartree]
-0.349945704231E+04
MD_INI| Kinetic energy [hartree]
0.143942324558E+01
MD_INI| Temperature [K]
474.213217
MD_INI| Pressure [bar]
*2.640743050758E+04*
MD_INI| Cell volume [bohr^3]
4.895285926440E+04
MD_INI| Cell volume [ang^3]
7.254065230712E+03
MD_INI| Cell lengths [bohr] 3.65813185E+01 3.65813185E+01
3.65813185E+01
MD_INI| Cell lengths [ang] 1.93580000E+01 1.93580000E+01
1.93580000E+01
MD_INI| Cell angles [deg] 9.00000000E+01 9.00000000E+01
9.00000000E+01
******************************** GO CP2K GO!
**********************************
*cluster 2 cp2k 8.2*
MD_INI| MD initialization
MD_INI| Potential energy [hartree]
-0.349945704231E+04
MD_INI| Kinetic energy [hartree]
0.143942324558E+01
MD_INI| Temperature [K]
474.213217
MD_INI| Pressure [bar]
*6.455716321082E+03*
MD_INI| Cell volume [bohr^3]
4.895285926440E+04
MD_INI| Cell volume [ang^3]
7.254065230712E+03
MD_INI| Cell lengths [bohr] 3.65813185E+01 3.65813185E+01
3.65813185E+01
MD_INI| Cell lengths [ang] 1.93580000E+01 1.93580000E+01
1.93580000E+01
MD_INI| Cell angles [deg] 9.00000000E+01 9.00000000E+01
9.00000000E+01
I plan to use the energies, forces and stresses for training (virial) and
validating (thermal stresses) a machine learning potential, so I wonder which
of the three possibilities for the stresses/pressures is correct and if you
have any idea about these shifts.
I have also included the restart file in case you want to have a look at
it.
Thanks in advance for your comments.
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