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re: added lagrange multiplier based optimization for pressure and die…#199
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moradza wants to merge 1 commit intovotca:masterfrom
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re: added lagrange multiplier based optimization for pressure and die…#199moradza wants to merge 1 commit intovotca:masterfrom moradza:master
moradza wants to merge 1 commit intovotca:masterfrom
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…lectric permittivity
junghans
suggested changes
Dec 14, 2016
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You have seemed to use some older version of the source, please merge your changes with latest master first!
| * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. | ||
| * See the License for the specific language governing permissions and | ||
| * limitations under the License. | ||
| * Author: sikandar |
| * See the License for the specific language governing permissions and | ||
| * limitations under the License. | ||
| * | ||
| */ |
| * distributed under the License is distributed on an "AS IS" BASIS, | ||
| * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. | ||
| * See the License for the specific language governing permissions and | ||
| * limitations under the License. |
| die "${0##*/}: Pressure was nan, check your simulation (this usually means system has blow up -> use pre simulation)" | ||
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| echo "Pressure=${p_now}" > "$1" | ||
| echo "${p_now}" > "$1" |
| #! /bin/bash | ||
| # | ||
| # Copyright 2009-2016 The VOTCA Development Team (http://www.votca.org) | ||
| # Copyright 2009-2011 The VOTCA Development Team (http://www.votca.org) |
| #support for older mdp file, cutoff-scheme = Verlet is default for Gromacs 5.0, but does not work with tabulated interactions | ||
| #XXX is returned if cutoff-scheme is not in mdp file | ||
| if [[ $(get_simulation_setting cutoff-scheme XXX) = XXX ]]; then | ||
| if [[ $(critical ${grompp[@]} -h 2>&1) = *"VERSION 5."[01]* && $(get_simulation_setting cutoff-scheme XXX) = XXX ]]; then |
| mdrun_opts+=" -tableb${tables}" | ||
| fi | ||
| fi | ||
|
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| else | ||
| msg --color blue --to-stderr "Appending -nsteps ${CSG_MDRUN_STEPS} to mdrun options" | ||
| mdrun_opts+=" -nsteps $CSG_MDRUN_STEPS" | ||
| fi |
| @@ -1,5 +1,91 @@ | |||
| #! /bin/bash | |||
| # | |||
| # Copyright 2009-2015 The VOTCA Development Team (http://www.votca.org) | |||
| if [[ ${CSG_RUNTEST} ]] && csg_calc "$first_frame" ">" "0"; then | ||
| msg --color blue --to-stderr "Automatically setting first_frame to 0, because CSG_RUNTEST was set" | ||
| first_frame=0 | ||
| fi |
Member
|
To make tests pass:
|
Author
Member
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ping @moradza / @symashayak |
Member
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Closed due to inactivity! |
Member
|
The code is here: https://github.com/moradza/VOTCA_CRE |
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re: added lagrange multiplier based optimization for pressure and dielectric permittivity