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/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/cgdna/examples/oxDNA/duplex1/
H A D	log.2Jul21.duplex1.g++.1	95 variable etot equal c_erot+c_ekin+c_epot 96 …t ${efreq} "$(step) ekin = ${ekin} \| erot = ${erot} \| epot = ${epot} \| etot = ${etot}" screen yes 97 fix 5 all print 1000 "$(step) ekin = ${ekin} \| erot = ${erot} \| epot = ${epot} \| etot = ${etot}" … 133 0 ekin = 1.10853632272819 \| erot = 2.81573649976629 \| epot = -13.0576219534369 \| etot = -9.133349… 137 1000 ekin = 1.08024346604046 \| erot = 2.90873406534668 \| epot = -13.1223266626202 \| etot = -9.133… 138 2000 ekin = 1.05028450914437 \| erot = 2.98006324808558 \| epot = -13.1636968886591 \| etot = -9.133… 139 3000 ekin = 1.01964458529397 \| erot = 3.02592193798632 \| epot = -13.1789156547658 \| etot = -9.133… 154 18000 ekin = 1.04917923728265 \| erot = 1.993350175781 \| epot = -12.1758785419805 \| etot = -9.1333… 160 24000 ekin = 1.231172496229 \| erot = 1.77451266102193 \| epot = -12.1390342864516 \| etot = -9.1333… 163 27000 ekin = 1.32035987087029 \| erot = 1.72114061671176 \| epot = -12.1748496165411 \| etot = -9.13… [all …]
H A D	log.2Jul21.duplex1.g++.4	95 variable etot equal c_erot+c_ekin+c_epot 96 …t ${efreq} "$(step) ekin = ${ekin} \| erot = ${erot} \| epot = ${epot} \| etot = ${etot}" screen yes 97 fix 5 all print 1000 "$(step) ekin = ${ekin} \| erot = ${erot} \| epot = ${epot} \| etot = ${etot}" … 133 0 ekin = 1.10853632272819 \| erot = 2.81573649976629 \| epot = -13.057621953437 \| etot = -9.1333491… 137 1000 ekin = 1.08024346604046 \| erot = 2.90873406534668 \| epot = -13.1223266626202 \| etot = -9.133… 138 2000 ekin = 1.05028450914436 \| erot = 2.98006324808558 \| epot = -13.1636968886591 \| etot = -9.133… 139 3000 ekin = 1.01964458529397 \| erot = 3.02592193798631 \| epot = -13.1789156547658 \| etot = -9.133… 162 26000 ekin = 1.29063712254627 \| erot = 1.732594283795 \| epot = -12.1565805353676 \| etot = -9.1333… 163 27000 ekin = 1.32035987087023 \| erot = 1.7211406167117 \| epot = -12.174849616541 \| etot = -9.1333… 167 31000 ekin = 1.42915801743393 \| erot = 1.7658325233695 \| epot = -12.3283396701001 \| etot = -9.133… [all …]
/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/cgdna/examples/oxDNA/duplex2/
H A D	log.2Jul21.duplex2.g++.1	97 variable etot equal c_erot+c_ekin+c_epot 98 …t ${efreq} "$(step) ekin = ${ekin} \| erot = ${erot} \| epot = ${epot} \| etot = ${etot}" screen yes 99 fix 5 all print 1000 "$(step) ekin = ${ekin} \| erot = ${erot} \| epot = ${epot} \| etot = ${etot}" … 135 0 ekin = 2.70475393009871 \| erot = 2.80172072918779 \| epot = -21.9967648054699 \| etot = -16.49029… 139 1000 ekin = 2.68462004451395 \| erot = 2.58605420555131 \| epot = -21.8105393794712 \| etot = -16.53… 140 2000 ekin = 2.60963739095655 \| erot = 2.48175619043154 \| epot = -21.6459705488588 \| etot = -16.55… 142 4000 ekin = 2.5752038952926 \| erot = 2.37178501784054 \| epot = -21.4327542438291 \| etot = -16.485… 143 5000 ekin = 2.5044104280733 \| erot = 2.08769632851087 \| epot = -21.3521450303024 \| etot = -16.760… 147 9000 ekin = 2.3142246486707 \| erot = 1.86378622524029 \| epot = -21.2852707364932 \| etot = -17.107… 156 18000 ekin = 2.33279500895535 \| erot = 3.1434171004899 \| epot = -21.574127817026 \| etot = -16.097… [all …]
H A D	log.2Jul21.duplex2.g++.4	97 variable etot equal c_erot+c_ekin+c_epot 98 …t ${efreq} "$(step) ekin = ${ekin} \| erot = ${erot} \| epot = ${epot} \| etot = ${etot}" screen yes 99 fix 5 all print 1000 "$(step) ekin = ${ekin} \| erot = ${erot} \| epot = ${epot} \| etot = ${etot}" … 135 0 ekin = 2.70475393009871 \| erot = 2.80172072918779 \| epot = -21.9967648054699 \| etot = -16.49029… 139 1000 ekin = 2.69992875879531 \| erot = 3.03905971783101 \| epot = -21.7993424099171 \| etot = -16.06… 140 2000 ekin = 2.74236013741186 \| erot = 2.48566425489664 \| epot = -21.5864392778805 \| etot = -16.35… 141 3000 ekin = 2.71406239909253 \| erot = 2.2379964617931 \| epot = -21.4096440189505 \| etot = -16.457… 142 4000 ekin = 2.62654210651837 \| erot = 2.20187014105975 \| epot = -21.2649637920051 \| etot = -16.43… 151 13000 ekin = 2.6003507735884 \| erot = 2.37491144376808 \| epot = -21.501501753381 \| etot = -16.526… 164 26000 ekin = 2.19749762241965 \| erot = 2.2783364703954 \| epot = -21.263472573334 \| etot = -16.787… [all …]
/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/cgdna/examples/oxDNA2/duplex1/
H A D	log.2Jul21.duplex1.g++.1	99 variable etot equal c_erot+c_ekin+c_epot 100 …t ${efreq} "$(step) ekin = ${ekin} \| erot = ${erot} \| epot = ${epot} \| etot = ${etot}" screen yes 101 fix 5 all print 1000 "$(step) ekin = ${ekin} \| erot = ${erot} \| epot = ${epot} \| etot = ${etot}" … 143 0 ekin = 1.10853632272819 \| erot = 2.81573649976629 \| epot = -12.298895791142 \| etot = -8.3746229… 147 1000 ekin = 1.07640077431763 \| erot = 2.90684392233817 \| epot = -12.357867665527 \| etot = -8.3746… 148 2000 ekin = 1.05363107794411 \| erot = 2.99414178935849 \| epot = -12.4223958364622 \| etot = -8.374… 149 3000 ekin = 1.04083382823095 \| erot = 3.07274362339771 \| epot = -12.4882004210899 \| etot = -8.374… 150 4000 ekin = 1.03780093165924 \| erot = 3.13815143503914 \| epot = -12.550575336422 \| etot = -8.3746… 151 5000 ekin = 1.04371581655899 \| erot = 3.18681185449856 \| epot = -12.6051506409707 \| etot = -8.374… 153 7000 ekin = 1.07739394884042 \| erot = 3.22597832036696 \| epot = -12.677995239256 \| etot = -8.3746… [all …]
H A D	log.2Jul21.duplex1.g++.4	99 variable etot equal c_erot+c_ekin+c_epot 100 …t ${efreq} "$(step) ekin = ${ekin} \| erot = ${erot} \| epot = ${epot} \| etot = ${etot}" screen yes 101 fix 5 all print 1000 "$(step) ekin = ${ekin} \| erot = ${erot} \| epot = ${epot} \| etot = ${etot}" … 143 0 ekin = 1.10853632272819 \| erot = 2.81573649976629 \| epot = -12.298895791142 \| etot = -8.3746229… 147 1000 ekin = 1.07640077431763 \| erot = 2.90684392233818 \| epot = -12.357867665527 \| etot = -8.3746… 148 2000 ekin = 1.05363107794411 \| erot = 2.99414178935848 \| epot = -12.4223958364623 \| etot = -8.374… 149 3000 ekin = 1.04083382823095 \| erot = 3.07274362339768 \| epot = -12.4882004210899 \| etot = -8.374… 154 8000 ekin = 1.1022663747209 \| erot = 3.21563966301724 \| epot = -12.6925290077504 \| etot = -8.3746… 159 13000 ekin = 1.25192691881491 \| erot = 2.9323026187282 \| epot = -12.558852506718 \| etot = -8.3746… 162 16000 ekin = 1.32709913751465 \| erot = 2.6811818478553 \| epot = -12.3829039541517 \| etot = -8.374… [all …]
/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/cgdna/examples/oxDNA2/duplex2/
H A D	log.2Jul21.duplex2.g++.1	101 variable etot equal c_erot+c_ekin+c_epot 102 …t ${efreq} "$(step) ekin = ${ekin} \| erot = ${erot} \| epot = ${epot} \| etot = ${etot}" screen yes 103 fix 5 all print 1000 "$(step) ekin = ${ekin} \| erot = ${erot} \| epot = ${epot} \| etot = ${etot}" … 145 0 ekin = 2.70475393009871 \| erot = 2.80172072918779 \| epot = -21.0482852787267 \| etot = -15.54181… 149 1000 ekin = 2.70391570439002 \| erot = 2.60396138194761 \| epot = -20.892587006041 \| etot = -15.584… 152 4000 ekin = 2.6538821444735 \| erot = 2.47641299322465 \| epot = -20.679411997643 \| etot = -15.5491… 153 5000 ekin = 2.60025466050757 \| erot = 2.2039059393524 \| epot = -20.6560408696723 \| etot = -15.851… 155 7000 ekin = 2.51574664182366 \| erot = 2.31213437386206 \| epot = -20.6631357493118 \| etot = -15.83… 166 18000 ekin = 2.48912656009906 \| erot = 3.305144217587 \| epot = -21.185496468772 \| etot = -15.3912… 169 21000 ekin = 2.7400837598076 \| erot = 3.493409766499 \| epot = -20.8605728519254 \| etot = -14.6270… [all …]
H A D	log.2Jul21.duplex2.g++.4	101 variable etot equal c_erot+c_ekin+c_epot 102 …t ${efreq} "$(step) ekin = ${ekin} \| erot = ${erot} \| epot = ${epot} \| etot = ${etot}" screen yes 103 fix 5 all print 1000 "$(step) ekin = ${ekin} \| erot = ${erot} \| epot = ${epot} \| etot = ${etot}" … 145 0 ekin = 2.70475393009871 \| erot = 2.80172072918779 \| epot = -21.0482852787267 \| etot = -15.54181… 149 1000 ekin = 2.72013629959678 \| erot = 3.04690178503881 \| epot = -20.8790776967073 \| etot = -15.11… 150 2000 ekin = 2.78009554567455 \| erot = 2.50647079931992 \| epot = -20.701004729611 \| etot = -15.414… 151 3000 ekin = 2.76688166744693 \| erot = 2.2821949377072 \| epot = -20.5676929006559 \| etot = -15.518… 156 8000 ekin = 2.59120591314502 \| erot = 2.05477906678441 \| epot = -20.5631212612485 \| etot = -15.91… 175 27000 ekin = 1.93524632585278 \| erot = 2.346503038014 \| epot = -20.8326435236231 \| etot = -16.550… 176 28000 ekin = 1.7694332444345 \| erot = 2.4135367579459 \| epot = -20.8217433644358 \| etot = -16.638… [all …]
/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/
H A D	log.2Jul21.duplex4.4type.g++.1	148 variable etot equal c_erot+c_ekin+c_epot 149 …t ${efreq} "$(step) ekin = ${ekin} \| erot = ${erot} \| epot = ${epot} \| etot = ${etot}" screen yes 150 fix 5 all print 1000 "$(step) ekin = ${ekin} \| erot = ${erot} \| epot = ${epot} \| etot = ${etot}" … 192 0 ekin = 3.74991604702378 \| erot = 3.45272678980464 \| epot = -37.374200901142 \| etot = -30.171558… 197 2000 ekin = 3.82227374831519 \| erot = 3.79878100905234 \| epot = -37.616191007464 \| etot = -29.995… 198 3000 ekin = 3.90938932030971 \| erot = 4.1584025695072 \| epot = -37.7430329723255 \| etot = -29.675… 200 5000 ekin = 3.7245469506492 \| erot = 4.29953523687407 \| epot = -37.8617217220934 \| etot = -29.837… 201 6000 ekin = 3.75585156536887 \| erot = 4.31270713695362 \| epot = -37.8280629310505 \| etot = -29.75… 202 7000 ekin = 3.7932674084105 \| erot = 4.16508360466875 \| epot = -37.7640947397913 \| etot = -29.805… 204 9000 ekin = 3.70802697723781 \| erot = 4.00193184819411 \| epot = -37.5899388200959 \| etot = -29.87… [all …]
H A D	log.2Jul21.duplex4.4type.g++.4	148 variable etot equal c_erot+c_ekin+c_epot 149 …t ${efreq} "$(step) ekin = ${ekin} \| erot = ${erot} \| epot = ${epot} \| etot = ${etot}" screen yes 150 fix 5 all print 1000 "$(step) ekin = ${ekin} \| erot = ${erot} \| epot = ${epot} \| etot = ${etot}" … 192 0 ekin = 3.74991604702378 \| erot = 3.45272678980464 \| epot = -37.3742009011421 \| etot = -30.17155… 198 3000 ekin = 3.90603224055461 \| erot = 3.7820605745286 \| epot = -37.7021302921285 \| etot = -30.014… 202 7000 ekin = 4.08584129662811 \| erot = 3.9850289293034 \| epot = -37.7447761711061 \| etot = -29.673… 204 9000 ekin = 3.97040375513034 \| erot = 3.89171847539017 \| epot = -37.4779912856655 \| etot = -29.61… 209 14000 ekin = 3.72114827358807 \| erot = 3.8386275531307 \| epot = -37.053932608354 \| etot = -29.494… 213 18000 ekin = 3.81685915102047 \| erot = 3.82235577807973 \| epot = -37.4876996492703 \| etot = -29.8… 216 21000 ekin = 3.75594248876353 \| erot = 3.9040052393667 \| epot = -37.9165000666023 \| etot = -30.25… [all …]
H A D	log.2Jul21.duplex4.8type.g++.4	190 variable etot equal c_erot+c_ekin+c_epot 191 …t ${efreq} "$(step) ekin = ${ekin} \| erot = ${erot} \| epot = ${epot} \| etot = ${etot}" screen yes 192 fix 5 all print 1000 "$(step) ekin = ${ekin} \| erot = ${erot} \| epot = ${epot} \| etot = ${etot}" … 234 0 ekin = 3.74991604702378 \| erot = 3.45272678980464 \| epot = -37.3742009011421 \| etot = -30.17155… 240 3000 ekin = 3.90603224055461 \| erot = 3.7820605745286 \| epot = -37.7021302921285 \| etot = -30.014… 244 7000 ekin = 4.08584129662811 \| erot = 3.9850289293034 \| epot = -37.7447761711061 \| etot = -29.673… 246 9000 ekin = 3.97040375513034 \| erot = 3.89171847539017 \| epot = -37.4779912856655 \| etot = -29.61… 251 14000 ekin = 3.72114827358807 \| erot = 3.8386275531307 \| epot = -37.053932608354 \| etot = -29.494… 255 18000 ekin = 3.81685915102047 \| erot = 3.82235577807973 \| epot = -37.4876996492703 \| etot = -29.8… 258 21000 ekin = 3.75594248876353 \| erot = 3.9040052393667 \| epot = -37.9165000666023 \| etot = -30.25… [all …]
H A D	log.2Jul21.duplex4.8type.g++.1	190 variable etot equal c_erot+c_ekin+c_epot 191 …t ${efreq} "$(step) ekin = ${ekin} \| erot = ${erot} \| epot = ${epot} \| etot = ${etot}" screen yes 192 fix 5 all print 1000 "$(step) ekin = ${ekin} \| erot = ${erot} \| epot = ${epot} \| etot = ${etot}" … 234 0 ekin = 3.74991604702378 \| erot = 3.45272678980464 \| epot = -37.374200901142 \| etot = -30.171558… 239 2000 ekin = 3.82227374831519 \| erot = 3.79878100905234 \| epot = -37.616191007464 \| etot = -29.995… 240 3000 ekin = 3.90938932030971 \| erot = 4.1584025695072 \| epot = -37.7430329723255 \| etot = -29.675… 242 5000 ekin = 3.7245469506492 \| erot = 4.29953523687407 \| epot = -37.8617217220934 \| etot = -29.837… 243 6000 ekin = 3.75585156536887 \| erot = 4.31270713695362 \| epot = -37.8280629310505 \| etot = -29.75… 244 7000 ekin = 3.7932674084105 \| erot = 4.16508360466875 \| epot = -37.7640947397913 \| etot = -29.805… 246 9000 ekin = 3.70802697723781 \| erot = 4.00193184819411 \| epot = -37.5899388200959 \| etot = -29.87… [all …]
/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/cgdna/examples/oxDNA2/duplex3/
H A D	log.2Jul21.duplex3.g++.1	99 variable etot equal c_erot+c_ekin+c_epot 100 …t ${efreq} "$(step) ekin = ${ekin} \| erot = ${erot} \| epot = ${epot} \| etot = ${etot}" screen yes 101 fix 5 all print 1000 "$(step) ekin = ${ekin} \| erot = ${erot} \| epot = ${epot} \| etot = ${etot}" … 143 0 ekin = 1.18025158324274 \| erot = 2.17908479136507 \| epot = -11.4931199991265 \| etot = -8.133783… 147 1000 ekin = 1.08696491147664 \| erot = 2.23197650714075 \| epot = -11.4527250425129 \| etot = -8.133… 148 2000 ekin = 1.01265115460252 \| erot = 2.29132031278141 \| epot = -11.4377550908151 \| etot = -8.133… 150 4000 ekin = 0.945861179227109 \| erot = 2.42482489276794 \| epot = -11.504469695762 \| etot = -8.133… 153 7000 ekin = 1.01151727363105 \| erot = 2.63034980765842 \| epot = -11.7756507069156 \| etot = -8.133… 166 20000 ekin = 1.56841348053791 \| erot = 2.9073514731296 \| epot = -12.6095485824455 \| etot = -8.133… 168 22000 ekin = 1.46209217703489 \| erot = 2.774783976472 \| epot = -12.3706597813886 \| etot = -8.1337… [all …]
H A D	log.2Jul21.duplex3.g++.4	99 variable etot equal c_erot+c_ekin+c_epot 100 …t ${efreq} "$(step) ekin = ${ekin} \| erot = ${erot} \| epot = ${epot} \| etot = ${etot}" screen yes 101 fix 5 all print 1000 "$(step) ekin = ${ekin} \| erot = ${erot} \| epot = ${epot} \| etot = ${etot}" … 143 0 ekin = 1.18025158324274 \| erot = 2.17908479136507 \| epot = -11.4931199991265 \| etot = -8.133783… 147 1000 ekin = 1.08696491147664 \| erot = 2.23197650714075 \| epot = -11.452725042513 \| etot = -8.1337… 148 2000 ekin = 1.01265115460251 \| erot = 2.29132031278141 \| epot = -11.4377550908153 \| etot = -8.133… 153 7000 ekin = 1.01151727363089 \| erot = 2.63034980765841 \| epot = -11.7756507069157 \| etot = -8.133… 154 8000 ekin = 1.04963768886881 \| erot = 2.69159648304403 \| epot = -11.8750177977506 \| etot = -8.133… 155 9000 ekin = 1.08831406483909 \| erot = 2.7476875765064 \| epot = -11.9697852671577 \| etot = -8.1337… 169 23000 ekin = 1.37376733102671 \| erot = 2.69155728313726 \| epot = -12.19910824124 \| etot = -8.1337… [all …]
/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/cgdna/examples/oxRNA2/duplex2/
H A D	log.2Jul21.duplex2.g++.1	100 variable etot equal c_erot+c_ekin+c_epot 101 …t ${efreq} "$(step) ekin = ${ekin} \| erot = ${erot} \| epot = ${epot} \| etot = ${etot}" screen yes 102 fix 5 all print 1000 "$(step) ekin = ${ekin} \| erot = ${erot} \| epot = ${epot} \| etot = ${etot}" … 144 0 ekin = 2.70475393009871 \| erot = 2.80172072918779 \| epot = -11.1349465280231 \| etot = -5.628471… 148 1000 ekin = 2.74425239815418 \| erot = 2.79065458610894 \| epot = -11.163378852689 \| etot = -5.6284… 149 2000 ekin = 2.78841691867037 \| erot = 2.77992540099535 \| epot = -11.1968141877249 \| etot = -5.628… 151 4000 ekin = 2.89876217830266 \| erot = 2.76816783884241 \| epot = -11.295401884792 \| etot = -5.6284… 155 8000 ekin = 3.23400863287747 \| erot = 2.78938863934855 \| epot = -11.651869139893 \| etot = -5.6284… 161 14000 ekin = 4.1273074489676 \| erot = 2.95952862137382 \| epot = -12.7153079373022 \| etot = -5.628… 164 17000 ekin = 4.76575661763827 \| erot = 3.20604355373095 \| epot = -13.60027203892 \| etot = -5.6284… [all …]
H A D	log.2Jul21.duplex2.g++.4	100 variable etot equal c_erot+c_ekin+c_epot 101 …t ${efreq} "$(step) ekin = ${ekin} \| erot = ${erot} \| epot = ${epot} \| etot = ${etot}" screen yes 102 fix 5 all print 1000 "$(step) ekin = ${ekin} \| erot = ${erot} \| epot = ${epot} \| etot = ${etot}" … 144 0 ekin = 2.70475393009871 \| erot = 2.80172072918779 \| epot = -11.1349465280232 \| etot = -5.628471… 149 2000 ekin = 2.78841691867035 \| erot = 2.77992540099535 \| epot = -11.196814187725 \| etot = -5.6284… 151 4000 ekin = 2.89876217830263 \| erot = 2.76816783884241 \| epot = -11.295401884792 \| etot = -5.6284… 153 6000 ekin = 3.0456300737104 \| erot = 2.77376672268248 \| epot = -11.4478686641706 \| etot = -5.6284… 155 8000 ekin = 3.23400863287743 \| erot = 2.78938863934858 \| epot = -11.651869139893 \| etot = -5.6284… 159 12000 ekin = 3.76971728921063 \| erot = 2.8651661044909 \| epot = -12.26335526073 \| etot = -5.62847… 167 20000 ekin = 5.46074742513054 \| erot = 3.564631560864 \| epot = -14.6538508556015 \| etot = -5.6284… [all …]
/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/cgdna/examples/oxDNA2/dsring/
H A D	log.2Jul21.dsring.g++.4	99 variable etot equal c_erot+c_ekin+c_epot 100 …t ${efreq} "$(step) ekin = ${ekin} \| erot = ${erot} \| epot = ${epot} \| etot = ${etot}" screen yes 101 fix 5 all print 1000 "$(step) ekin = ${ekin} \| erot = ${erot} \| epot = ${epot} \| etot = ${etot}" … 143 0 ekin = 20.4724634226502 \| erot = 21.0406985312466 \| epot = -222.283862600785 \| etot = -180.7707… 147 1000 ekin = 20.531989141805 \| erot = 21.2158633183735 \| epot = -222.518553109361 \| etot = -180.77… 148 2000 ekin = 20.585620972069 \| erot = 21.391859435226 \| epot = -222.748181058335 \| etot = -180.770… 149 3000 ekin = 20.6239332104643 \| erot = 21.5529389082727 \| epot = -222.947572771312 \| etot = -180.7… 150 4000 ekin = 20.6395549184482 \| erot = 21.6854113323894 \| epot = -223.095666904229 \| etot = -180.7… 154 8000 ekin = 20.4774701419093 \| erot = 21.8437134145373 \| epot = -223.09188420739 \| etot = -180.77… 171 25000 ekin = 22.756606454822 \| erot = 19.5464828008836 \| epot = -223.073789902976 \| etot = -180.7… [all …]
H A D	log.2Jul21.dsring.g++.1	99 variable etot equal c_erot+c_ekin+c_epot 100 …t ${efreq} "$(step) ekin = ${ekin} \| erot = ${erot} \| epot = ${epot} \| etot = ${etot}" screen yes 101 fix 5 all print 1000 "$(step) ekin = ${ekin} \| erot = ${erot} \| epot = ${epot} \| etot = ${etot}" … 143 0 ekin = 20.4724634226502 \| erot = 21.0406985312466 \| epot = -222.283862600785 \| etot = -180.7707… 147 1000 ekin = 20.531989141805 \| erot = 21.2158633183735 \| epot = -222.518553109361 \| etot = -180.77… 148 2000 ekin = 20.585620972069 \| erot = 21.391859435226 \| epot = -222.748181058335 \| etot = -180.770… 149 3000 ekin = 20.6239332104642 \| erot = 21.5529389082728 \| epot = -222.947572771312 \| etot = -180.7… 160 14000 ekin = 20.319652478907 \| erot = 21.558663097499 \| epot = -222.649016222075 \| etot = -180.77… 167 21000 ekin = 21.6968513751 \| erot = 20.6066744652581 \| epot = -223.074226489837 \| etot = -180.770… 209 63000 ekin = 22.450080073992 \| erot = 21.28155214409 \| epot = -224.502332851296 \| etot = -180.770… [all …]
/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/cgdna/examples/
H A D	test.sh	`28 grep etot ../log1 > e_old.dat 34 grep etot ../log4 > e_old.dat 51 grep etot ../log1 > e_old.dat 57 grep etot ../log4 > e_old.dat 74 grep etot ../log1 > e_old.dat 80 grep etot ../log4 > e_old.dat 97 grep etot ../log1 > e_old.dat 103 grep etot ../log4 > e_old.dat 120 grep etot ../log1 > e_old.dat 126 grep etot ../log4 > e_old.dat [all …]`
/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/tools/
H A D	ev.f90	`125 READ(2,,err=10,END=20) v0(npt), etot(npt) 128 READ(2,,err=10,END=20) a, etot(npt) 132 IF(etot(npt)<emin) THEN 134 emin = etot(npt) 226 emin = emin + etot(i)-efit(i) 233 chisq = chisq + (etot(i)-efit(i))*2 302 epv(i) = etot(i) + p(i)v0(i) / ry_kbar 358 ( v0(i), etot(i), efit(i), & 526 alldata (2,i) = etot(i) 528 alldata (4,i) = etot(i) - efit(i) [all …]`
/dports/science/xtb/xtb-6.4.1/src/
H A D	scan_driver.f90	49 real(wp) :: etot,efix local 90 & egap,etemp,maxiter,maxcycle,etot,g,sigma,optlevel,pr,.true.,fail) 94 write(env%unit,'(" current energy:",1x,f20.8)') etot 96 write(env%unit,'("unbiased energy:",1x,f20.8)') etot-efix 98 call writeMolecule(mol, ilog, fileType%xyz, energy=etot-efix) 121 & egap,etemp,maxiter,maxcycle,etot,g,sigma,optlevel,pr,.true.,fail) 125 write(env%unit,'(" current energy:",1x,f20.8)') etot 127 write(env%unit,'("unbiased energy:",1x,f20.8)') etot-efix 129 call writeMolecule(mol, ilog, fileType%xyz, energy=etot-efix)
H A D	geoopt_driver.f90	`22 & (env,mol,wfn,calc,egap,et,maxiter,maxcycle_in,etot,g,sigma, & 51 real(wp),intent(inout) :: etot 91 & egap,et,maxiter,printlevel-1,.false.,.false.,1.0_wp,etot,g,sigma,res) 98 & egap,et,maxiter,maxcycle_in,etot,g,sigma,tight,pr,fail) 104 & tight,maxcycle_in,etot,egap,g,sigma,printlevel,fail) 108 & tight,maxcycle_in,etot,egap,g,sigma,printlevel,fail) 138 & egap,et,maxiter,printlevel,.false.,.false.,1.0_wp,etot,g,sigma,res)`
/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/
H A D	electrons.f90	`199 etot = etot - etxc 206 etot = etot + etxc + exxen 905 etot = etot - exxen 908 IF (okpaw) etot = etot + epaw 915 etot = etot + eext 919 etot = etot + elondon 925 etot = etot + edftd3 932 etot = etot + exdm 937 etot = etot + 2.0d0*EtsvdW 942 etot = etot + etotefield [all …]`
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/rdmft/recycling/wfn1/
H A D	wfn1_nxt_min_energy.F	`14 & state,etot) 30 double precision etot !< [Output] The total energy 90 & dbl_mb(k_grad),etot) 92 write(,)'*** Initial energy = ',etot 119 & dbl_mb(k_grad),etot) 121 write(,)'*** 2nd energy = ',etot 144 & state,dbl_mb(k_grad),etot) 156 & state,dbl_mb(k_grad),etot,tol_conv) 163 write(,)'wfn1 it: ',it,etot,dd,step 169 write(,)'*** last energy = ',etot`
/dports/science/nwchem-data/nwchem-7.0.2-release/src/rdmft/recycling/wfn1/
H A D	wfn1_nxt_min_energy.F	`14 & state,etot) 30 double precision etot !< [Output] The total energy 90 & dbl_mb(k_grad),etot) 92 write(,)'*** Initial energy = ',etot 119 & dbl_mb(k_grad),etot) 121 write(,)'*** 2nd energy = ',etot 144 & state,dbl_mb(k_grad),etot) 156 & state,dbl_mb(k_grad),etot,tol_conv) 163 write(,)'wfn1 it: ',it,etot,dd,step 169 write(,)'*** last energy = ',etot`

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