Dear CP2K user and developer,
I set up a system with two chloride ions at the air-water interface, with two chloride ions in the QM region, using the GAFF force field.
I tried to optimize the entire system at the QM(XTB)/MM level first, but the calculation was terminated without any useful error message in the log.
I have used CP2K to calculate the QM/MM dynamics of some organic systems before, and I did not encounter any problems. Have been to this situation, may I ask if this is a CP2K bug?
************* ******** ***********
************* **********************
**** **** **** ***********
******** **** ******* ****
******* **** ******* ****
**** **** **** ****
**** **** ********** ****
**** **** ******** ****
FRONTIERS IN SIMULATION TECHNOLOGY
C.J. Mundy, S. Balasubramanian,
Ken Bagchi, J. Hutter, Ari Seitsonen
IFW Kuo, T. Laino, J. VandeVondele
Version 1.0
CELL| Volume [angstrom^3]: 81920.000000
CELL| Vector a [angstrom]: 32.000 0.000 0.000 |a| = 32.000000
CELL| Vector b [angstrom]: 0.000 32.000 0.000 |b| = 32.000000
CELL| Vector c [angstrom]: 0.000 0.000 80.000 |c| = 80.000000
CELL| Angle (b,c), alpha [degree]: 90.000000
CELL| Angle (a,c), beta [degree]: 90.000000
CELL| Angle (a,b), gamma [degree]: 90.000000
CELL| Numerically orthorhombic: YES
CELL_REF| Volume [angstrom^3]: 81920.000000
CELL_REF| Vector a [angstrom 32.000 0.000 0.000 |a| = 32.000000
CELL_REF| Vector b [angstrom 0.000 32.000 0.000 |b| = 32.000000
CELL_REF| Vector c [angstrom 0.000 0.000 80.000 |c| = 80.000000
CELL_REF| Angle (b,c), alpha [degree]: 90.000000
CELL_REF| Angle (a,c), beta [degree]: 90.000000
CELL_REF| Angle (a,b), gamma [degree]: 90.000000
CELL_REF| Numerically orthorhombic: YES
EWALD| Summation is done by: SPME
EWALD| Alpha parameter [ ANGSTROM^-1] 0.4000
EWALD| Real Space Cutoff [ ANGSTROM] 8.4348
EWALD| G-space max. Miller index 80 80 80
EWALD| Spline interpolation order 6
CELL_TOP| Volume [angstrom^3]: 81920.000000