|
|
bfd711ad12
|
fixed missing initialization of xpbc as well as deallocation in constructor
|
2018-08-21 17:29:38 -06:00 |
|
|
|
3573970e4a
|
fixed double definition, removed virial check for p3m and removed unused function definition Scafacos::pack...
|
2018-08-21 17:04:52 -06:00 |
|
|
|
fc7d9ff558
|
apply PBC to coords passed to scafacos
|
2018-08-21 11:12:21 -06:00 |
|
|
|
fc93a79fdd
|
updated to support ScaFaCoS 1.0.1
|
2018-08-08 14:05:28 -06:00 |
|
|
|
eb86ec3eea
|
added support for p3m, added check for compatible tolerance / method combinations (should they not be caught by ScaFaCoS itself)
|
2018-08-07 15:03:48 -06:00 |
|
|
|
0a27b7065b
|
bug fixes: ScaFaCoS returns virial as 9-value array, requires copies to Lammps 6-value array; fixed error in compuation of per-atom energy calculation
|
2018-08-06 16:01:39 -06:00 |
|
|
|
94bf221258
|
implemented checks for unsupported solvers
|
2018-08-03 11:31:50 -06:00 |
|
|
|
ae04fd0bea
|
fixed error: if no particles are on a process, the arrays for efield and epot were not allocated, leading to segfaults; shifted the parameter output to after the tuning step, so if the values are changed, the changed values are displayed
|
2018-07-31 09:48:59 -06:00 |
|
|
|
1b7af5d93b
|
added the computation of the global virial by ScaFaCoS
|
2018-07-23 16:24:16 -06:00 |
|
|
|
ef3fd1374a
|
added kspace_style for internal fmm tuning (for inhomogenous systems) and fixed the call to fcs_set_tolerance
|
2018-07-23 16:11:18 -06:00 |
|
|
|
407708dcd2
|
reverted change to kspace call and using domain->boxlo for origin for now
|
2018-07-20 10:38:18 -06:00 |
|
|
|
fba165d6b2
|
changed the files according to remarks by Steve (compare to previous commit)
|
2018-07-19 11:46:56 -06:00 |
|
|
|
a62b65096b
|
more error checks for Scafacos usage
|
2018-07-18 15:48:17 -06:00 |
|
|
|
b0c9fde1dd
|
more changes from Steve
|
2018-07-18 15:32:03 -06:00 |
|
|
|
eebd075a15
|
added scaling for different units (lj, metal, ...) and storage of atom-wise potentials (eatom / eatom_flag)
|
2018-07-18 11:05:54 -06:00 |
|
|
|
e7f4e059cf
|
convert to KSspace style rather than fix
|
2018-07-13 16:46:06 -06:00 |
|
