#!/bin/sh # ===== H2O_nreac.run ===== # Performs a non-reactive run followed by another non-reactive run with seamless # restart (preserving the bonds from the first run), and finally a reactive run. # The MD is restarted both times, ensuring a continuous trajectory. # ======================== AMS_JOBNAME=nonreactive-1 "$AMSBIN/ams" << EOF Task MolecularDynamics MolecularDynamics nSteps 400 TimeStep 0.25 Thermostat Type=berendsen Tau=100 Temperature=298 Trajectory SamplingFreq=10 Checkpoint Frequency=10 Preserve Momentum=false InitialVelocities Type Input Values -0.0059899739234479 -0.000563982181395221 0.00254653358228794 -0.000431105473401478 -0.0205247966206366 0.0259068399434891 0.00406804923273897 0.0110291345313553 -0.00739097529898254 0.00475565658726746 0.00162149743035691 -0.00137181919285526 0.0105390625227322 -0.00630755336607633 0.0253693939760349 0.000719696895969714 0.0109599612310464 0.0192862310493652 0.0023402800347007 0.000698891322144097 0.00430561833296819 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0.774420182650264 18.0420767550393 8.10847280059931 H -0.225487594040111 19.0843352296383 8.61381728865852 O 17.9481990687121 9.68003824288202 11.0571109552008 H 17.4888885027779 8.96638806434936 11.461185826768 H 18.8914528075 9.60447909497386 11.4758869389139 O 2.26828654780973 6.97637530097545 4.12992139586634 H 2.38516545540896 6.21916262180925 4.78597283740082 H 3.00897112890131 6.89574676413313 3.43948831884857 O 3.060396519791 2.7103712397421 12.9564805526564 H 2.81375873591907 2.64836992701821 13.9135105334626 H 3.49037149884967 3.58016536209759 12.8550557759661 O 13.9557102236056 23.7734759070336 12.5099866940474 H 13.6704314507593 23.8453993726844 13.4121304641479 H 14.9141852060649 23.6793639857439 12.6361434531209 O 9.33624067538513 15.8093516801567 11.4113115771699 H 9.01393593305819 16.4385559763422 12.0541340831743 H 10.2985631697983 15.9743558598379 11.4919008912435 O 19.0123721607196 17.9262754595125 4.20692553570937 H 18.2027155935977 17.6523552984061 4.60401450345876 H 19.0527678957264 18.7775522071305 4.61795716014284 O 21.8033499595358 7.65400131586474 16.8808660175919 H 21.6868561261467 7.22926235371191 17.7471272239381 H 20.901355209095 7.71186269960936 16.5990766831027 O 8.48207168373828 13.1317173562011 22.954915678683 H 7.47314470596222 13.1733436957379 22.9815966370404 H 8.71132115833836 12.1928060203038 23.1634504487795 O 10.2049157457924 7.33457239938852 9.22067706946937 H 10.3895058253218 8.11930619065367 9.76473495954057 H 10.3490911937328 6.55677038114947 9.79400205959616 O 5.90565815690294 22.0792939722276 2.42746295521207 H 6.61705670576304 22.1985620154302 1.75983065305629 H 5.2167656155614 22.6561645502677 2.07483118436487 End Lattice 25.000000 0.000000 0.000000 0.000000 25.000000 0.000000 0.000000 0.000000 25.000000 End End Engine ReaxFF ForceField Al-H2O.ff NonReactive EndEngine EOF AMS_JOBNAME=nonreactive-2 "$AMSBIN/ams" << EOF Task MolecularDynamics MolecularDynamics Restart nonreactive-1.results/ams.rkf nSteps 500 TimeStep 0.25 Thermostat Type=berendsen Tau=100 Temperature=298 Trajectory SamplingFreq=10 Checkpoint Frequency=10 Preserve Momentum=false End LoadSystem File nonreactive-1.results/ams.rkf End EngineRestart nonreactive-1.results/MDStep400.rkf Engine ReaxFF ForceField Al-H2O.ff Torsions 2013 NonReactive EndEngine EOF AMS_JOBNAME=reactive "$AMSBIN/ams" << EOF Task MolecularDynamics MolecularDynamics Restart nonreactive-2.results/ams.rkf nSteps 800 TimeStep 0.25 Thermostat Type=berendsen Tau=100 Temperature=298 Trajectory SamplingFreq=10 Checkpoint Frequency=10 Preserve Momentum=false End LoadSystem File nonreactive-2.results/ams.rkf End EngineRestart nonreactive-2.results/MDStep500.rkf Engine ReaxFF ForceField Al-H2O.ff Torsions 2013 EndEngine EOF echo START OF TEST for f in energylog thermolog; do echo "Contents of $f" for phase in nonreactive-1 nonreactive-2 reactive; do "$AMSBIN/amspython" "$AMSHOME/scripting/standalone/reaxff-ams/$f.py" $phase.results done done echo END OF TEST