# r74086: (April 18th, 2019):AMS2018.106 released

This subrelease of AMS2018 is the last planned release of AMS2018.

### r73926: ReaxFF: Fix PBC handling in CVHD

There was a bug in the way the CVHD bond distance calculation handles periodic boundary conditions. This led to an incorrect periodic image being selected instead of the nearest one when a bond crossed the cell boundary. This was a minor issue for simulations in orthorhombic boxes (only causing many spurious CVHD messages about “waiting ON, waiting OFF”). However, for non-orthorhombic cells it often led to no bias getting deposited at all, effectively disabling CVHD.

### r73733: ADF: metahybrids PW6B95 and PWB6K using XCFUN do not agree with LibXC

The metahybrids PW6B95 PWB6K using XCFUN should not be used.

### r73488: AMS MD: Fix corruption of ConservedEnergy stats in MD restart files

When an ams.rkf file was supplied to the MD driver through the Restart key, the conserved energy statistics on this file would accidentally get overwritten.

### r73344: ADFspectra: fix normal mode display (in case of symmetry the wrong mode would be shown)

The bug was introduced in r72922.

### r72946: ReaxFF: Bugfix in GCMC

Atom names of added molecules should now appear in the geo_MC* files.

### r72922: ADFspectra: reading modes from TAPE21 could fail depending on symmetry

The TAPE21 file was closed too soon, which may lead to trying to read from a closed unit which gives an error.

### r72919: ADFinput: EFG NBO anaylsys atom index issue

The atom index might be wrong if the molecule has been edited (atoms deleted).

### r72907: ADFinput, GUIprefs: avoid crash when mainpages not defined

Fixes the error can't read "mainpages": no such variable

### r72892: Fix GUI update and version dialogs

Giving a new update or version info command (from the Help menu) without closing the dialog first would generate an error (window name "updatedlg"already exists

### r72887: Fix ADFmovie logfile parsing

Should fix the can't read "eprint": no such variable error

### r72858: Try to fix a ‘unmatched close-brace in file name’ error when quitting on mac

Not sure if it is fixed, as the issue (reported by several users) could not be reproduced.

### r72836: Fix rare event where the matching ams.rkf file could not be found

This caused ADFinput not to ask to update coordinates after re-running a job (without closing ADFinput in between) in some cases.

### r72666: ReaxFF: Bugfixes in molecule gun and e-Reaxff

Fixed a bug in the molecule gun that was causing the temperature calculation to be incorrect because the number of degrees of freedom was not updated properly.

Fixed a bug in e-Reaxff that was causing electron-electron interaction to be ignored if there were no electron-atom interactions present in the system.

### r72542: ADF: fix POLTDDFT Ag.4p TZP basis set file

The ZORA/TZP/REDFIT/Ag.4p basis set file was in fact a DZ basis set file. This has been fixed. Note that the basis set files in the REDFIT directories should be used only in POLTDDFT calculations.

The conversion now only happens with pre-2018 files, and when data is converted a message is shown to the user that the options should be checked.

A symptom was that some fields like the charge of the molecule did not stick in non-ADF programs.

### r72341: ReaxFF, AMS MD: Fix shape-changing MTK barostat with some unscaled axes.

The shape-changing MTK barostat produced incorrect results when it wasn’t applied to all coordinate axes (using the Scale input option in AMS or the inpt control parameter for ReaxFF). This mainly led to incorrect equilibrium temperature and compromised energy conservation.

### r71191: Reaxff: Fixed a bug in computation of the CVHD hyper-time.

The hyper-time values should now be more consistent with published data

ADFInput was writing the obsolete keyword ‘AOResponse%NoSymmetry’ to the input file, which triggered an error in the ADF calculation.

### r70952: Band: charge error too serious.

Could happen for some 3D periodic systems. Program would detect the problem and stop with the TOO SERIOUS message.

### r70841: A few Reaxff-related changes:

Reduce the number of VdW and EEM warnings in reaxff. The warnings are now printed only for atom types that are used in the particular simulation.

Add an alternative way of removing molecules. If iremov is negative then the mass of the removed molecules must be within +/-0.5 of vmamin, vmami2 or vmami3. When iremov is positive then any molecule with the mass between vmamin and vmami2 is removed.

# r70630: (November 27th, 2018):AMS2018.105 released

### r70607: ReaxFF: Fix handling vval3 and valf during FF optimization.

ReaxFF normally forces the vval3 parameter to be equal to the valf parameter for elements with atomic mass less than 21. This didn’t work in AMS2018 during force field optimization, so the vval3 parameter was changed separately. The optimized force field would thus behave differently when used after optimization.

### r70481: Improve saving of preferences

This should avoid most cases where quitting a module overwrites prefs saved by another module.

### r70447: ADF: Improved numerical stability of RIHartreeFock for long-range-separated hybrids.

The minimum possible value for the switching distance from range-separated potential to 1/r is now 2 Bohr (before it was 0 Bohr). This seems to fix occasional variational collapses, e.g. for CAMY-B3LYP with very small beta values (\approx 0.001). This fix might lead to small differences in the results of calculations using certain kinds of long-range-separated hybrids.

### r70426: MacOS version: try to avoid that the signature becomes invalid after starting the ADF-GUI application.

This hopefully fixes popups from some virus scanner related to the signature.

### r70262: Reaxff: Make the MINRES-QLP convergence criteria in ACKS2 more strict.

Besides, the min distance cutoff for ACKS2 has been reduced to be in line with the standalone reax.

### r70082: Reaxff: added pdist command to rxffutil.

See User’s Guide for details.

### r70067: ADF: bug fix SM12.

The self-consistent part of the SM12 implementation was incorrect. This has been fixed. The incorrect implementation was very close to only include SM12 as a post-SCF energy correction.

### r70035: ADF: Save electron smearing status and use it upon restart.

In order to avoid conflicts upon restart, the saved data will not be used if the restart calculation has an Occupations key in the input.

### r69981: Reaxff: extended the rxffutil utility with some options

The new options include printing some basic information about known reaxff parameters and preparation of the params file used for reaxff parameter fitting. Some examples:

Prepare params file for optimization of all parameters of the C-O bond block and the first C-O-O-C torsion parameter (both blocks!) in the TiOCHNCl.ff force-field.

$rxffutil.exe params --ff=$ADFRESOURCES/ForceFields/ReaxFF/TiOCHNCl.ff b%CO t%COOC:1
#     Key          delta         min         max     comment
3   4   1    1.017360     95.6228    197.3588     # b%CO:1 E(Sigma)
3   4   2    1.057032     58.4169    164.1201     # b%CO:2 E(Pi)
3   4   3    1.248792      5.5000    130.3792     # b%CO:3 E(Pi2)
3   4   4    0.019273     -1.3755      0.5518     # b%CO:4 p_be1
3   4   5    0.002831     -0.3906     -0.1075     # b%CO:5 p_bo5
3   4   6    0.000000      1.0000      1.0000     # b%CO:6 13corr flag
3   4   7    0.094704     10.2503     19.7207     # b%CO:7 p_bo6
3   4   8    0.007175      0.3796      1.0971     # b%CO:8 p_ovun1
3   4   9    0.037882      0.3211      4.1093     # b%CO:9 p_be2
3   4  10    0.003587     -0.5875     -0.2288     # b%CO:10 p_bo3
3   4  11    0.027827      6.7927      9.5754     # b%CO:11 p_bo4
3   4  12    0.000000      1.0000      1.0000     # b%CO:12
3   4  13    0.001969     -0.2877     -0.0908     # b%CO:13 p_bo1
3   4  14    0.012328      4.5000      5.7328     # b%CO:14 p_bo2
3   4  15    0.010000      0.0000      1.0000     # b%CO:15 ovcoord flag
3   4  16    0.012141      0.0000      1.2141     # b%CO:16 p_xel1 (ereax)
6  16   1    0.055006     -2.0324      3.4682     # t%COOC:1 V1
6  41   1    0.055006     -2.0324      3.4682     # t%COOC:1 V1


Print some basic info about known H-Pt-H angle parameters (use the first parameter only for clarity), list files where this parameter is present:

### r68577: ADFinput: when saving fails, do not set job name in window.

For example, when trying to save your setup in a location where you have no write permission.

### r68502: AMS MD: Rename the “NHC” barostat to MTK.

It should have always been called MTK as it implements the Martyna-Tobias-Klein equations, but it accidentally ended up under the confusing “NHC” name.

### r68497: AMS MD: Disable Preserve CenterOfMass by default.

It only makes sense in rare situations (long free-boundary simulations or 3D periodic inhomogeneous systems with one heavy component surrounded by solvent where the Brownian drift of the CoM may be annoying) and leads to surprising spurious translation of all other systems.

### r68493: ADF: Fixed a bug in RamanRange with hybrid XC functionals.

Before the fix, the Raman intensities were calculated using the Response module, which resulted in incorrect results. With this fix, the AOResponse module is used instead, which does work with hybrids.

### r68487: ADFmovie: converged geometries only for an IRC calculation will show all final IRC geometries.

If not converged, it will be mentioned in the label (if that info is available, ie ADF2018 or later).

### r68433: Velocities from file for AMS MD, fix rare problem of ADFjobs hanging, fix ADFjobs for non-job files

The option to select the file with AMD MD velocities was in expert options, moved to the AMD MD panel.

The scmd daemon could crash when generating the errors file when a job finishes due to a race condition. This lead to ADFjobs hanging.

ADFjobs had visual update issues with jobs that are actually not jobs (like just a .xyz file).

# r68390: AMS2018.101 released

AMS2018 has been released. Please see Release notes for a list of new features and improvements.