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Exercises/Exercise-4/Analysis_solutions/production_150-pos-1.xyz diff --git a/Exercises/Exercise-4/Analysis/production_38-1.ener b/Exercises/Exercise-4/Analysis_solutions/production_38-1.ener similarity index 100% rename from Exercises/Exercise-4/Analysis/production_38-1.ener rename to Exercises/Exercise-4/Analysis_solutions/production_38-1.ener diff --git a/Exercises/Exercise-4/Analysis/production_38-pos-1.xyz b/Exercises/Exercise-4/Analysis_solutions/production_38-pos-1.xyz similarity index 100% rename from Exercises/Exercise-4/Analysis/production_38-pos-1.xyz rename to Exercises/Exercise-4/Analysis_solutions/production_38-pos-1.xyz diff --git a/Exercises/Exercise-4/Analysis/production_450-1.ener b/Exercises/Exercise-4/Analysis_solutions/production_450-1.ener similarity index 100% rename from Exercises/Exercise-4/Analysis/production_450-1.ener rename to Exercises/Exercise-4/Analysis_solutions/production_450-1.ener diff --git a/Exercises/Exercise-4/Analysis/production_450-pos-1.xyz b/Exercises/Exercise-4/Analysis_solutions/production_450-pos-1.xyz similarity index 100% rename from Exercises/Exercise-4/Analysis/production_450-pos-1.xyz rename to Exercises/Exercise-4/Analysis_solutions/production_450-pos-1.xyz diff --git a/Exercises/Exercise-4/Analysis/production_817-1.ener b/Exercises/Exercise-4/Analysis_solutions/production_817-1.ener similarity index 100% rename from Exercises/Exercise-4/Analysis/production_817-1.ener rename to Exercises/Exercise-4/Analysis_solutions/production_817-1.ener diff --git a/Exercises/Exercise-4/Analysis/production_817-pos-1.xyz b/Exercises/Exercise-4/Analysis_solutions/production_817-pos-1.xyz similarity index 100% rename from Exercises/Exercise-4/Analysis/production_817-pos-1.xyz rename to Exercises/Exercise-4/Analysis_solutions/production_817-pos-1.xyz diff --git a/Exercises/Exercise-4/Analysis/production_bulk_20-1.ener b/Exercises/Exercise-4/Analysis_solutions/production_bulk_20-1.ener similarity index 100% rename from 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to Exercises/Exercise-4/Analysis_solutions/production_bulk_400-pos-1.xyz diff --git a/Exercises/Exercise-4/Analysis/thermalization_150-1.ener b/Exercises/Exercise-4/Analysis_solutions/thermalization_150-1.ener similarity index 100% rename from Exercises/Exercise-4/Analysis/thermalization_150-1.ener rename to Exercises/Exercise-4/Analysis_solutions/thermalization_150-1.ener diff --git a/Exercises/Exercise-4/Analysis/thermalization_150-pos-1.xyz b/Exercises/Exercise-4/Analysis_solutions/thermalization_150-pos-1.xyz similarity index 100% rename from Exercises/Exercise-4/Analysis/thermalization_150-pos-1.xyz rename to Exercises/Exercise-4/Analysis_solutions/thermalization_150-pos-1.xyz diff --git a/Exercises/Exercise-4/Analysis/thermalization_38-1.ener b/Exercises/Exercise-4/Analysis_solutions/thermalization_38-1.ener similarity index 100% rename from Exercises/Exercise-4/Analysis/thermalization_38-1.ener rename to Exercises/Exercise-4/Analysis_solutions/thermalization_38-1.ener diff --git a/Exercises/Exercise-4/Analysis/thermalization_38-pos-1.xyz b/Exercises/Exercise-4/Analysis_solutions/thermalization_38-pos-1.xyz similarity index 100% rename from Exercises/Exercise-4/Analysis/thermalization_38-pos-1.xyz rename to Exercises/Exercise-4/Analysis_solutions/thermalization_38-pos-1.xyz diff --git a/Exercises/Exercise-4/Analysis/thermalization_450-1.ener b/Exercises/Exercise-4/Analysis_solutions/thermalization_450-1.ener similarity index 100% rename from Exercises/Exercise-4/Analysis/thermalization_450-1.ener rename to Exercises/Exercise-4/Analysis_solutions/thermalization_450-1.ener diff --git a/Exercises/Exercise-4/Analysis/thermalization_450-pos-1.xyz b/Exercises/Exercise-4/Analysis_solutions/thermalization_450-pos-1.xyz similarity index 100% rename from Exercises/Exercise-4/Analysis/thermalization_450-pos-1.xyz rename to Exercises/Exercise-4/Analysis_solutions/thermalization_450-pos-1.xyz diff --git a/Exercises/Exercise-4/Analysis/thermalization_817-1.ener b/Exercises/Exercise-4/Analysis_solutions/thermalization_817-1.ener similarity index 100% rename from Exercises/Exercise-4/Analysis/thermalization_817-1.ener rename to Exercises/Exercise-4/Analysis_solutions/thermalization_817-1.ener diff --git a/Exercises/Exercise-4/Analysis/thermalization_817-pos-1.xyz b/Exercises/Exercise-4/Analysis_solutions/thermalization_817-pos-1.xyz similarity index 100% rename from Exercises/Exercise-4/Analysis/thermalization_817-pos-1.xyz rename to Exercises/Exercise-4/Analysis_solutions/thermalization_817-pos-1.xyz diff --git a/Exercises/Exercise-4/Analysis/thermalization_bulk_20-1.ener b/Exercises/Exercise-4/Analysis_solutions/thermalization_bulk_20-1.ener similarity index 100% rename from Exercises/Exercise-4/Analysis/thermalization_bulk_20-1.ener rename to Exercises/Exercise-4/Analysis_solutions/thermalization_bulk_20-1.ener diff --git a/Exercises/Exercise-4/Analysis/thermalization_bulk_20-pos-1.xyz b/Exercises/Exercise-4/Analysis_solutions/thermalization_bulk_20-pos-1.xyz similarity index 100% rename from Exercises/Exercise-4/Analysis/thermalization_bulk_20-pos-1.xyz rename to Exercises/Exercise-4/Analysis_solutions/thermalization_bulk_20-pos-1.xyz diff --git a/Exercises/Exercise-4/Analysis/thermalization_bulk_400-1.ener b/Exercises/Exercise-4/Analysis_solutions/thermalization_bulk_400-1.ener similarity index 100% rename from Exercises/Exercise-4/Analysis/thermalization_bulk_400-1.ener rename to Exercises/Exercise-4/Analysis_solutions/thermalization_bulk_400-1.ener diff --git a/Exercises/Exercise-4/Analysis/thermalization_bulk_400-pos-1.xyz b/Exercises/Exercise-4/Analysis_solutions/thermalization_bulk_400-pos-1.xyz similarity index 100% rename from Exercises/Exercise-4/Analysis/thermalization_bulk_400-pos-1.xyz rename to Exercises/Exercise-4/Analysis_solutions/thermalization_bulk_400-pos-1.xyz diff --git a/Exercises/Exercise-4/Exercise-4-cluster/150atoms.xyz b/Exercises/Exercise-4/Exercise-4-cluster/150atoms.xyz deleted file mode 100644 index 576ad9218f543dba1a16ded69ca231b40ad5a3b3..0000000000000000000000000000000000000000 --- a/Exercises/Exercise-4/Exercise-4-cluster/150atoms.xyz +++ /dev/null @@ -1,152 +0,0 @@ -150 -optimized -Ar 0.145255 -5.37377e-07 -0.190435 -Ar 0.153937 9.5964e-06 3.3332 -Ar 1.1194 -3.00016 1.38854 -Ar -2.40298 -1.85665 1.3829 -Ar -2.40298 1.85666 1.38289 -Ar 1.1194 3.00017 1.38853 -Ar 3.29927 4.2234e-06 1.38749 -Ar -0.832984 -3.00056 -1.7644 -Ar -3.01232 -5.28286e-06 -1.76296 -Ar -0.832984 3.00055 -1.76442 -Ar 2.69371 1.85454 -1.76606 -Ar 2.69371 -1.85455 -1.76605 -Ar 0.139693 -1.06711e-05 -3.71414 -Ar 0.141042 1.99928e-05 6.94868 -Ar 1.14785 -3.07014 5.03427 -Ar -2.44391 -1.90547 5.01805 -Ar -2.44391 1.9055 5.01804 -Ar 1.14785 3.07017 5.03425 -Ar 3.37355 1.47215e-05 5.0362 -Ar 4.369 -3.06888 3.03937 -Ar 2.11766 -6.07445 3.00647 -Ar -1.46793 -4.96955 3.03907 -Ar -5.01877 -3.74669 3.01301 -Ar -5.06808 8.31626e-06 3.01645 -Ar -5.01877 3.74671 3.01299 -Ar -1.46793 4.96957 3.03904 -Ar 2.11766 6.07446 3.00644 -Ar 4.369 3.0689 3.03935 -Ar 6.53025 9.105e-06 3.00554 -Ar 3.75034 -4.96685 -0.18846 -Ar 0.140694 -6.13919 -0.185784 -Ar -3.4683 -4.96808 -0.182442 -Ar -5.69604 -1.8994 -0.185953 -Ar -5.69604 1.8994 -0.185964 -Ar -3.4683 4.96807 -0.182471 -Ar 0.140693 6.13919 -0.185819 -Ar 3.75034 4.96685 -0.188488 -Ar 5.98059 1.89732 -0.189687 -Ar 5.98059 -1.89733 -0.189676 -Ar 1.75292 -4.96717 -3.41434 -Ar -1.83626 -6.07519 -3.37605 -Ar -4.08566 -3.07031 -3.40947 -Ar -6.24786 -1.01457e-05 -3.37439 -Ar -4.08567 3.07029 -3.40949 -Ar -1.83626 6.07517 -3.37608 -Ar 1.75292 4.96715 -3.41437 -Ar 5.30677 3.75465 -3.383 -Ar 5.36187 -9.4473e-06 -3.41697 -Ar 5.30677 -3.75467 -3.38298 -Ar -0.860003 -3.06985 -5.40737 -Ar -3.08982 -1.57645e-05 -5.40585 -Ar -0.860003 3.06982 -5.40739 -Ar 2.7488 1.89741 -5.41011 -Ar 2.7488 -1.89744 -5.4101 -Ar 0.135986 -2.10613e-05 -7.32703 -Ar 0.0909943 3.07294e-05 10.6834 -Ar 1.15073 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1.45932 -Ar -8.40339 -3.82827 1.45278 -Ar -8.4719 3.59214e-06 1.45741 -Ar -8.40339 3.82827 1.45276 -Ar -6.1493 6.93568 1.45928 -Ar -2.52336 8.19325 1.46438 -Ar 1.14466 9.3133 1.4385 -Ar 4.80477 8.12504 1.43565 -Ar 7.11173 5.06349 1.45589 -Ar 9.30993 1.92346 1.43409 -Ar 9.30993 -1.92345 1.4341 -Ar 6.42669 -6.94551 -1.81359 -Ar 2.8013 -8.19343 -1.83188 -Ar -0.866243 -9.31395 -1.8062 -Ar -4.52678 -8.12488 -1.79994 -Ar -6.83143 -5.06504 -1.82158 -Ar -9.02857 -1.92511 -1.80272 -Ar -9.02857 1.9251 -1.80273 -Ar -6.83143 5.06502 -1.82161 -Ar -4.52678 8.12486 -1.79999 -Ar -0.866244 9.31394 -1.80626 -Ar 2.80129 8.19342 -1.83192 -Ar 6.42668 6.9455 -1.81363 -Ar 8.68823 3.83296 -1.81488 -Ar 8.75526 -4.66125e-06 -1.83614 -Ar 8.68823 -3.83297 -1.81486 -Ar 4.4013 -6.94584 -5.08473 -Ar 0.768581 -8.1256 -5.08085 -Ar -2.87137 -9.2519 -5.04313 -Ar -5.15174 -6.20213 -5.07499 -Ar -7.39428 -3.11293 -5.07459 -Ar -9.58998 -1.51754e-05 -5.04118 -Ar -7.39428 3.1129 -5.0746 -Ar -5.15174 6.2021 -5.07503 -Ar -2.87137 9.25187 -5.04319 -Ar 0.76858 8.12558 -5.08089 -Ar 4.4013 6.94582 -5.08477 -Ar 8.00771 5.71823 -5.05474 -Ar 8.06093 1.90928 -5.08753 -Ar 8.06093 -1.90931 -5.08752 -Ar 8.00771 -5.71826 -5.05471 -Ar 1.78085 -5.06436 -7.1559 -Ar -1.88033 -6.20216 -7.10132 -Ar -4.17194 -3.12996 -7.15077 -Ar -6.38473 -2.08671e-05 -7.09918 -Ar -4.17194 3.12992 -7.15079 -Ar -1.88033 6.20211 -7.10136 -Ar 1.78084 5.06432 -7.15593 -Ar 5.41142 3.83317 -7.10847 -Ar 5.46041 -2.0201e-05 -7.15879 -Ar 5.41142 -3.83321 -7.10845 -Ar -0.877312 -3.1129 -9.11103 -Ar -3.13841 -2.64186e-05 -9.10944 -Ar -0.877313 3.11284 -9.11105 -Ar 2.782 1.92387 -9.11407 -Ar 2.782 -1.92392 -9.11405 -Ar 0.132753 -3.18006e-05 -11.0614 -Ar -5.20814 2.9699e-05 10.4554 -Ar -7.83183 1.90516 8.45414 -Ar -7.83183 -1.90511 8.45416 diff --git a/Exercises/Exercise-4/Exercise-4-cluster/38atoms.xyz b/Exercises/Exercise-4/Exercise-4-cluster/38atoms.xyz deleted file mode 100644 index 82faf95178e59cef23493ed7c45cf3051871a017..0000000000000000000000000000000000000000 --- a/Exercises/Exercise-4/Exercise-4-cluster/38atoms.xyz +++ /dev/null @@ -1,40 +0,0 @@ - 38 - i = 28, E = -0.0621020546 - Ar 4.5837264705 -2.5298506230 2.8419660895 - Ar -5.0883572196 1.9357723701 2.4184523727 - Ar -3.2418290672 -0.9829937359 -3.1034656658 - Ar 1.5707910149 -3.2049904251 -2.8927286085 - Ar 0.5840025577 1.8005740161 5.6483922753 - Ar -2.4373564514 -5.1009421235 1.8780648647 - Ar -4.5837253441 2.5298503599 -2.8419663316 - Ar 2.9180022935 -0.5181600301 -5.1676140994 - Ar -1.5707898886 3.2049901620 2.8927283664 - Ar 4.5971833659 3.6902063075 0.8577619876 - Ar -0.5840014314 -1.8005742793 -5.6483925174 - Ar -1.9062811555 1.7092250875 -5.3788535870 - Ar -3.7461702873 4.6289241801 0.1633966928 - Ar 1.9327257081 4.5068538706 3.3823535937 - Ar 5.0883583459 -1.9357726333 -2.4184526148 - Ar 5.9259034057 0.1633001792 0.5869154140 - Ar 2.4373575777 5.1009418603 -1.8780651068 - Ar 1.5957315683 2.9916413419 -4.8980751725 - Ar -0.2271030843 5.9175894252 0.6465175007 - Ar -1.0673712050 3.7976425265 -2.3549703161 - Ar 3.7452488788 1.5756428373 -2.1442332599 - Ar -2.9180011672 0.5181597669 5.1676138573 - Ar -1.9327245817 -4.5068541338 -3.3823538358 - Ar -5.9259022794 -0.1633004424 -0.5869156561 - Ar 1.9062822818 -1.7092253506 5.3788533449 - Ar 3.7461714136 -4.6289244433 -0.1633969349 - Ar -3.7452477525 -1.5756431005 2.1442330178 - Ar -4.5971822395 -3.6902065706 -0.8577622297 - Ar 0.2271042106 -5.9175896884 -0.6465177428 - Ar 1.0673723313 -3.7976427897 2.3549700740 - Ar -1.5957304419 -2.9916416051 4.8980749304 - Ar 1.0829442695 2.3808945811 0.3727739264 - Ar 3.2418301935 0.9829934728 3.1034654237 - Ar 0.2507144477 0.2951564708 -2.6135044442 - Ar 2.3968228644 -1.1066203188 0.1049515634 - Ar -2.3968217381 1.1066200557 -0.1049518055 - Ar -0.2507133214 -0.2951567339 2.6135042021 - Ar -1.0829431432 -2.3808948442 -0.3727741686 diff --git a/Exercises/Exercise-4/Exercise-4-cluster/450atoms.xyz b/Exercises/Exercise-4/Exercise-4-cluster/450atoms.xyz deleted file mode 100644 index e5080b516f8a038a9fef614e3b6b749586dd1380..0000000000000000000000000000000000000000 --- a/Exercises/Exercise-4/Exercise-4-cluster/450atoms.xyz +++ /dev/null @@ -1,452 +0,0 @@ -450 -optimized -Ar -0.252293 -0.526764 1.93083 -Ar -0.25007 -0.522344 5.41833 -Ar 0.707031 -3.49103 3.48031 -Ar -2.7739 -2.36244 3.4795 -Ar -2.76434 1.30868 3.48377 -Ar 0.713099 2.43908 3.48333 -Ar 2.86043 -0.518166 3.48295 -Ar -1.21368 -3.48796 0.363218 -Ar -3.35039 -0.524247 0.355557 -Ar -1.20368 2.42802 0.355404 -Ar 2.25693 1.30453 0.355628 -Ar 2.25673 -2.3406 0.352329 -Ar -0.25068 -0.523641 -1.56206 -Ar -0.246096 -0.514959 8.98137 -Ar 1.7033 5.48219 5.05128 -Ar 6.05824 -0.50772 5.04895 -Ar 1.70567 -6.52886 5.0431 -Ar -5.37162 -4.23535 5.04085 -Ar -5.34152 3.1997 5.04909 -Ar 4.81777 3.17145 -1.26438 -Ar 4.82239 -4.18633 -1.27039 -Ar -2.19258 -6.51195 -1.25371 -Ar -6.50948 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a/Exercises/Exercise-4/Exercise-4-cluster/templ_production.inp b/Exercises/Exercise-4/Exercise-4-cluster/templ_production.inp deleted file mode 100644 index fb012676342b011d0cadf67eedddeb30cd5373e1..0000000000000000000000000000000000000000 --- a/Exercises/Exercise-4/Exercise-4-cluster/templ_production.inp +++ /dev/null @@ -1,94 +0,0 @@ -@SET SIZE _MYSIZE_ -&GLOBAL - PRINT_LEVEL SILENT - PROJECT production_${SIZE} - RUN_TYPE MD -&END GLOBAL - - -&EXT_RESTART - RESTART_FILE_NAME thermalization_${SIZE}-1.restart -&END - -&MOTION - &MD - ENSEMBLE NVE - STEPS 10000 - &PRINT - &ENERGY SILENT - &EACH - MD 10 - &END - &END - &END - - &END MD - - &PRINT - &RESTART - &EACH - MD 0 - &END - &END - &RESTART_HISTORY OFF - &END - &TRAJECTORY on - FORMAT xyz - &EACH - MD 100 - &END EACH - &END TRAJECTORY - &END PRINT -&END MOTION - - -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM Ar - CHARGE 0.0 - &END - &NONBONDED - &LENNARD-JONES - atoms Ar Ar - EPSILON 119.8 - SIGMA 3.405 - RCUT 8.4 - &END LENNARD-JONES - &END NONBONDED - &END FORCEFIELD - &POISSON - PERIODIC NONE - &EWALD - EWALD_TYPE none - &END EWALD - &END POISSON - &PRINT - &FF_INFO OFF - SPLINE_DATA - SPLINE_INFO - &END FF_INFO - &END PRINT - &END MM - &PRINT - &FORCES off - &END FORCES - &GRID_INFORMATION - &END GRID_INFORMATION - &END PRINT - &SUBSYS - &CELL - ABC 150 150 150 - PERIODIC NONE - &END CELL - &TOPOLOGY - COORD_FILE_NAME ${SIZE}atoms.xyz - COORDINATE xyz - &CENTER_COORDINATES - &END - &END - &END SUBSYS -&END FORCE_EVAL diff --git a/Exercises/Exercise-4/Exercise-4-cluster/templ_thermalization.inp b/Exercises/Exercise-4/Exercise-4-cluster/templ_thermalization.inp deleted file mode 100644 index 7a92bcb22c5697256ea069208b39841e586e51cd..0000000000000000000000000000000000000000 --- a/Exercises/Exercise-4/Exercise-4-cluster/templ_thermalization.inp +++ /dev/null @@ -1,99 +0,0 @@ -@SET SIZE _MYSIZE_ -&GLOBAL - PRINT_LEVEL SILENT - PROJECT thermalization_${SIZE} - RUN_TYPE MD -&END GLOBAL - - - -&MOTION - &MD - ENSEMBLE NVT - STEPS 100000 - TIMESTEP 0.5 !fs - TEMPERATURE 20.0 ! K - &PRINT - &ENERGY SILENT - &EACH - MD 10 - &END - &END - &END - - &THERMOSTAT - TYPE CSVR - &CSVR - TIMECON 5000 - &END - &END THERMOSTAT - &END MD - - &PRINT - &RESTART - &EACH - MD 0 - &END - &END - &RESTART_HISTORY OFF - &END - &TRAJECTORY on - FORMAT xyz - &EACH - MD 1000 - &END EACH - &END TRAJECTORY - &END PRINT -&END MOTION - - -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM Ar - CHARGE 0.0 - &END - &NONBONDED - &LENNARD-JONES - atoms Ar Ar - EPSILON 119.8 - SIGMA 3.405 - RCUT 8.4 - &END LENNARD-JONES - &END NONBONDED - &END FORCEFIELD - &POISSON - PERIODIC NONE - &EWALD - EWALD_TYPE none - &END EWALD - &END POISSON - &PRINT - &FF_INFO OFF - SPLINE_DATA - SPLINE_INFO - &END FF_INFO - &END PRINT - &END MM - &PRINT - &FORCES off - &END FORCES - &GRID_INFORMATION - &END GRID_INFORMATION - &END PRINT - &SUBSYS - &CELL - ABC 150 150 150 - PERIODIC NONE - &END CELL - &TOPOLOGY - COORD_FILE_NAME ${SIZE}atoms.xyz - COORDINATE xyz - 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26.34500000 -Ar 18.44150000 23.71050000 26.34500000 -Ar 18.44150000 21.07600000 28.97950000 -Ar 15.80700000 23.71050000 28.97950000 -Ar 21.07600000 21.07600000 26.34500000 -Ar 23.71050000 23.71050000 26.34500000 -Ar 23.71050000 21.07600000 28.97950000 -Ar 21.07600000 23.71050000 28.97950000 -Ar 26.34500000 21.07600000 26.34500000 -Ar 28.97950000 23.71050000 26.34500000 -Ar 28.97950000 21.07600000 28.97950000 -Ar 26.34500000 23.71050000 28.97950000 -Ar 0.00000000 26.34500000 26.34500000 -Ar 2.63450000 28.97950000 26.34500000 -Ar 2.63450000 26.34500000 28.97950000 -Ar 0.00000000 28.97950000 28.97950000 -Ar 5.26900000 26.34500000 26.34500000 -Ar 7.90350000 28.97950000 26.34500000 -Ar 7.90350000 26.34500000 28.97950000 -Ar 5.26900000 28.97950000 28.97950000 -Ar 10.53800000 26.34500000 26.34500000 -Ar 13.17250000 28.97950000 26.34500000 -Ar 13.17250000 26.34500000 28.97950000 -Ar 10.53800000 28.97950000 28.97950000 -Ar 15.80700000 26.34500000 26.34500000 -Ar 18.44150000 28.97950000 26.34500000 -Ar 18.44150000 26.34500000 28.97950000 -Ar 15.80700000 28.97950000 28.97950000 -Ar 21.07600000 26.34500000 26.34500000 -Ar 23.71050000 28.97950000 26.34500000 -Ar 23.71050000 26.34500000 28.97950000 -Ar 21.07600000 28.97950000 28.97950000 -Ar 26.34500000 26.34500000 26.34500000 -Ar 28.97950000 28.97950000 26.34500000 -Ar 28.97950000 26.34500000 28.97950000 -Ar 26.34500000 28.97950000 28.97950000 diff --git a/Exercises/Exercise-4/Exercise-4-crystal/jobs_production_bulk b/Exercises/Exercise-4/Exercise-4-crystal/jobs_production_bulk deleted file mode 100644 index d5af97d173ac7d16d648123b17083143ff53772b..0000000000000000000000000000000000000000 --- a/Exercises/Exercise-4/Exercise-4-crystal/jobs_production_bulk +++ /dev/null @@ -1 +0,0 @@ -for i in 400; do sed "s/_MYTEMP_/$i/g" < templ_production_bulk.inp > production_bulk_${i}.inp ; bsub -W 10 -R light cp2k.popt -o production_bulk_${i}.out -i production_bulk_${i}.inp; done diff --git a/Exercises/Exercise-4/Exercise-4-crystal/jobs_thermalization_bulk b/Exercises/Exercise-4/Exercise-4-crystal/jobs_thermalization_bulk deleted file mode 100644 index 59cf2bb0e90e7a0e7a15b757209d6057890d5f32..0000000000000000000000000000000000000000 --- a/Exercises/Exercise-4/Exercise-4-crystal/jobs_thermalization_bulk +++ /dev/null @@ -1 +0,0 @@ -for i in 400; do sed "s/_MYTEMP_/$i/g" < templ_thermalization_bulk.inp > thermalization_bulk_${i}.inp ; bsub -W 10 -R light cp2k.popt -o thermalization_bulk_${i}.out -i thermalization_bulk_${i}.inp; done diff --git a/Exercises/Exercise-4/Exercise-4-crystal/templ_production_bulk.inp b/Exercises/Exercise-4/Exercise-4-crystal/templ_production_bulk.inp deleted file mode 100644 index 40ca536ad527dd789ffbc5694ff5c0f94a3a46da..0000000000000000000000000000000000000000 --- a/Exercises/Exercise-4/Exercise-4-crystal/templ_production_bulk.inp +++ /dev/null @@ -1,93 +0,0 @@ -@SET TEMP _MYTEMP_ -&GLOBAL - PRINT_LEVEL SILENT - PROJECT production_bulk_${TEMP} - RUN_TYPE MD -&END GLOBAL - -&EXT_RESTART - RESTART_FILE_NAME thermalization_bulk_${TEMP}-1.restart -&END - -&MOTION - &MD - &PRINT - &ENERGY SILENT - &EACH - MD 10 - &END - &END - &END - ENSEMBLE NVE - STEPS 10000 - TIMESTEP 0.5 !fs - &END MD - - &PRINT - - &RESTART - &EACH - MD 0 - &END - &END - &RESTART_HISTORY OFF - &END - &TRAJECTORY on - FORMAT xyz - &EACH - MD 100 - &END EACH - &END TRAJECTORY - &END PRINT -&END MOTION - - -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM Ar - CHARGE 0.0 - &END - &NONBONDED - &LENNARD-JONES - atoms Ar Ar - EPSILON 119.8 - SIGMA 3.405 - RCUT 8.4 - &END LENNARD-JONES - &END NONBONDED - &END FORCEFIELD - &POISSON - PERIODIC NONE - &EWALD - EWALD_TYPE none - &END EWALD - &END POISSON - &PRINT - &FF_INFO OFF - SPLINE_DATA - SPLINE_INFO - &END FF_INFO - &END PRINT - &END MM - &PRINT - &FORCES off - &END FORCES - &GRID_INFORMATION - &END GRID_INFORMATION - &END PRINT - &SUBSYS - &CELL - ABC 31.614 31.614 31.614 - &END CELL - &TOPOLOGY - COORD_FILE_NAME crystal_6x6.xyz - COORDINATE xyz - &CENTER_COORDINATES - &END - &END - &END SUBSYS -&END FORCE_EVAL diff --git a/Exercises/Exercise-4/Exercise-4-crystal/templ_thermalization_bulk.inp b/Exercises/Exercise-4/Exercise-4-crystal/templ_thermalization_bulk.inp deleted file mode 100644 index 8ddf500e7f998f050f29102aaae6a03f06fd5a59..0000000000000000000000000000000000000000 --- a/Exercises/Exercise-4/Exercise-4-crystal/templ_thermalization_bulk.inp +++ /dev/null @@ -1,99 +0,0 @@ -@SET TEMP _MYTEMP_ -&GLOBAL - PRINT_LEVEL SILENT - PROJECT thermalization_bulk_${TEMP} - RUN_TYPE MD -&END GLOBAL - - -&MOTION - &MD - - &PRINT - &ENERGY SILENT - &EACH - MD 10 - &END - &END - &END - - ENSEMBLE NVT - STEPS 100000 - TIMESTEP 0.5 !fs - TEMPERATURE ${TEMP} !K - - &THERMOSTAT - TYPE CSVR - &CSVR - TIMECON 2000 - &END - &END THERMOSTAT - &END MD - - &PRINT - &RESTART - &EACH - MD 0 - &END - &END - &RESTART_HISTORY OFF - &END - &TRAJECTORY on - FORMAT xyz - &EACH - MD 1000 - &END EACH - &END TRAJECTORY - &END PRINT -&END MOTION - - -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM Ar - CHARGE 0.0 - &END - &NONBONDED - &LENNARD-JONES - atoms Ar Ar - EPSILON 119.8 - SIGMA 3.405 - RCUT 8.4 - &END LENNARD-JONES - &END NONBONDED - &END FORCEFIELD - &POISSON - PERIODIC NONE - &EWALD - EWALD_TYPE none - &END EWALD - &END POISSON - &PRINT - &FF_INFO OFF - SPLINE_DATA - SPLINE_INFO - &END FF_INFO - &END PRINT - &END MM - &PRINT - &FORCES off - &END FORCES - &GRID_INFORMATION - &END GRID_INFORMATION - &END PRINT - &SUBSYS - &CELL - ABC 31.614 31.614 31.614 - &END CELL - &TOPOLOGY - COORD_FILE_NAME crystal_6x6.xyz - COORDINATE xyz - &CENTER_COORDINATES - &END - &END - &END SUBSYS -&END FORCE_EVAL diff --git a/Exercises/Exercise-4/Exercise_4.pdf b/Exercises/Exercise-4/Exercise_4.pdf deleted file mode 100644 index 03182c7682ab33b062acc6c9d6019ceac23b3d69..0000000000000000000000000000000000000000 Binary files a/Exercises/Exercise-4/Exercise_4.pdf and /dev/null differ