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Add fixed reference values to all stable regtests
svn-origin-rev: 15422
This commit is contained in:
Ole Schütt
parent
33c76af0ca
commit
b5f3e387bc
140 changed files with 1325 additions and 1325 deletions
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@ -4,43 +4,43 @@
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# e.g. # 46 compares final value of Powell optimization
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# for details see cp2k/tools/do_regtest
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# tests ATOMIC code LSD version
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H.inp 35 1e-12
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He_1.inp 35 1e-12
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He_2.inp 35 1e-12
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He_3.inp 35 1e-12
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He_4.inp 35 1e-12
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He_5.inp 35 1e-12
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F_1.inp 35 1e-12
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F_2.inp 35 1e-12
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F_3.inp 35 1e-12
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F_4.inp 35 1e-12
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F_5.inp 35 1e-12
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U.inp 35 1e-12
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Ru.inp 46 1e-12
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Ru_basis.inp 35 1e-12
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Ru_conf.inp 46 1e-12
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H.inp 35 1e-12 -0.499999999830
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He_1.inp 35 1e-12 -1.399307796698
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He_2.inp 35 1e-12 -1.336212351224
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He_3.inp 35 1e-12 -1.416270865184
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He_4.inp 35 1e-12 -1.344280962964
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He_5.inp 35 1e-12 -1.408879880895
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F_1.inp 35 1e-12 -24.171954774816
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F_2.inp 35 1e-12 -24.171954774816
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F_3.inp 35 1e-12 -24.171954774816
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F_4.inp 35 1e-12 -23.517790822114
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F_5.inp 35 1e-12 -23.437623684262
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U.inp 35 1e-12 -25598.253318868672
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Ru.inp 46 1e-12 -15.9518066199
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Ru_basis.inp 35 1e-12 -15.951806619855
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Ru_conf.inp 46 1e-12 -15.9897774741
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#
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atom_1.inp 35 1e-12
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atom_2.inp 35 1e-12
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atom_3.inp 35 1e-12
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atom_4.inp 35 1e-12
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atom_5.inp 35 1e-12
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atom_c1.inp 35 1e-12
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atom_c2.inp 35 1e-12
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atom_c3.inp 35 1e-12
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atom_c4.inp 35 1e-12
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atom_c5.inp 35 1e-12
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atom_1.inp 35 1e-12 -0.462506882641
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atom_2.inp 35 1e-12 -0.356859139125
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atom_3.inp 35 1e-12 -0.462506882641
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atom_4.inp 35 1e-12 -0.146531730136
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atom_5.inp 35 1e-12 -0.462506882641
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atom_c1.inp 35 1e-12 -0.460470116001
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atom_c2.inp 35 1e-12 -0.348633649362
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atom_c3.inp 35 1e-12 -0.460470116001
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atom_c4.inp 35 1e-12 -0.038182392054
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atom_c5.inp 35 1e-12 -0.460470116001
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#
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slater_0.inp 35 1e-12
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slater_1.inp 35 1e-12
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slater_0.inp 35 1e-12 -2.847630187388
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slater_1.inp 35 1e-12 -526.292493965897
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slater_2.inp 35 7e-13
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slater_3.inp 35 1e-12
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slater_4.inp 35 1e-12
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slater_5.inp 46 1e-12
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slater_3.inp 35 1e-12 -2.838751324071
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slater_4.inp 35 1e-12 8.063992740899
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slater_5.inp 46 1e-12 0.0022120170
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slater_6.inp 46 2e-10
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slater_7.inp 46 1e-12
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slater_8.inp 46 1e-12
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slater_9.inp 46 1e-12
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slater_10.inp 35 1e-12
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slater_7.inp 46 1e-12 -2.8616551247
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slater_8.inp 46 1e-12 -0.1875976021
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slater_9.inp 46 1e-12 -525.7615443522
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slater_10.inp 35 1e-12 -2.841058209720
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#
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Hg.inp 35 1e-12
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Hg.inp 35 1e-12 -19602.261685089714
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@ -1,5 +1,5 @@
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C-HF-q4.inp 56 1.e-12
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H-B3LYP-q1.inp 56 1.e-12
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O-B97-q6.inp 56 1.e-12
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C-HF-q4.inp 56 1.e-12 0.0000000340
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H-B3LYP-q1.inp 56 1.e-12 0.0000002103
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O-B97-q6.inp 56 1.e-12 0.0000000028
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O-PBE0-q6.inp 56 1e-06
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O_KG.inp 61 5e-04
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@ -1,25 +1,25 @@
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# runs are executed in the same order as in this file
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# the second field tells which test should be run in order to compare with the last available output
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# see regtest/TEST_FILES
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ch2o-1.inp 1
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ch2o-2.inp 1
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ch2o-3.inp 1
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ch2o-r.inp 1
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h2-1.inp 1
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h2-2.inp 1
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h2-3.inp 1
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ch2o-1.inp 1 1.0E-14 -5.82072731467941
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ch2o-2.inp 1 1.0E-14 -5.82159061359821
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ch2o-3.inp 1 1.0E-14 -5.81373413468792
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ch2o-r.inp 1 1.0E-14 -5.81373413468792
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h2-1.inp 1 1.0E-14 -0.70875565358819
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h2-2.inp 1 1.0E-14 -0.70875565358819
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h2-3.inp 1 1.0E-14 -0.70875565358819
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h2-4.inp 1 3e-14
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h2o-32_1.inp 1
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h2o-32_2.inp 1
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h2o-32_3.inp 1
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h2o-32_4.inp 1
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MoS.inp 1
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n2.inp 1
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s2.inp 1
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h2o-32_1.inp 1 1.0E-14 -131.08636569540289
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h2o-32_2.inp 1 1.0E-14 -131.07999322329658
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h2o-32_3.inp 1 1.0E-14 -131.07520539767836
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h2o-32_4.inp 1 1.0E-14 -131.07520539722631
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MoS.inp 1 1.0E-14 -2.99616182900092
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n2.inp 1 1.0E-14 -4.86560729572791
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s2.inp 1 1.0E-14 -4.83731808711857
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# atomic properties
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ch2o_atprop.inp 1
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MoS_atprop.inp 1
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h2o-32_atprop.inp 1
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ch2o_atprop.inp 1 1.0E-14 -5.81281420275335
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MoS_atprop.inp 1 1.0E-14 -2.99616182900092
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h2o-32_atprop.inp 1 1.0E-14 -131.08636569540289
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#
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co2_1.inp 1
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co2_2.inp 1
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co2_1.inp 1 1.0E-14 -8.55586246566686
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co2_2.inp 1 1.0E-14 -8.55586246566686
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@ -1,54 +1,54 @@
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# runs are executed in the same order as in this file
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# the second field tells which test should be run in order to compare with the last available output
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# see regtest/TEST_FILES
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ch2o-1.inp 1
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ch2o-1.inp 1 1.0E-14 -5.76250962732554
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# not yet implemented
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# isolated system..
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ch2o-2.inp 1
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ch2o-3.inp 1
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H+.inp 1
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ch2o-4.inp 1 3e-14
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ch2o-5.inp 1 6e-14
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ch2o.inp 1
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ch2o-r.inp 1
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ch2o-p.inp 1
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co.inp 1
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h2o-1.inp 1
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h2o-2.inp 1
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h2o-3.inp 1
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h2o-4.inp 1
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h2o.inp 1
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h2o_hb_corr.inp 1
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ch2o-2.inp 1 1.0E-14 -5.75087368892706
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ch2o-3.inp 1 1.0E-14 -5.75463060809440
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H+.inp 1 1.0E-14 0.23499952947293
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ch2o-4.inp 1 3e-14 -5.75087369849484
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ch2o-5.inp 1 6e-14 -5.75463063389089
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ch2o.inp 1 1.0E-14 -5.75087391751536
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ch2o-r.inp 1 1.0E-14 -5.75087391754637
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ch2o-p.inp 1 1.0E-14 -5.75087391754637
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co.inp 1 1.0E-14 -5.04980895105760
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h2o-1.inp 1 1.0E-14 -130.55615201450678
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h2o-2.inp 1 1.0E-14 -130.54584722120117
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h2o-3.inp 1 1.0E-14 -130.53037829229433
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h2o-4.inp 1 1.0E-14 -130.55615287555833
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h2o.inp 1 1.0E-14 -130.41283728026696
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h2o_hb_corr.inp 1 1.0E-14 -12.21999177950558
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ch2o-ot1.inp 1
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ch2o-ot2.inp 1
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ch2o-ot3.inp 1
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ch2o-ot4.inp 1
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ch2o-ot6.inp 1
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ch2o-ot2.inp 1 1.0E-14 -5.60300975790435
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ch2o-ot3.inp 1 1.0E-14 -5.74238713882779
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ch2o-ot4.inp 1 1.0E-14 -5.71482283252281
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ch2o-ot6.inp 1 1.0E-14 -5.72519022607777
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# bug fix for neighborlists
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h2o-5.inp 1
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h2o-5.inp 1 1.0E-14 -130.55615201450678
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# first check for LSD
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test-lsd.inp 1 4e-14
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test-lsd.inp 1 4e-14 -5.75878702495205
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# atomic properties
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fa_atprop.inp 1
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fa2_atprop.inp 1
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h2o_atprop.inp 1
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fa_atprop.inp 1 1.0E-14 -5.75463073188988
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fa2_atprop.inp 1 1.0E-14 -5.75087391754637
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h2o_atprop.inp 1 1.0E-14 -130.55524725908725
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# MD properties
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h2o_md.inp 1
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h2o_md.inp 1 1.0E-14 -130.43412437998944
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# Ehrenfest and RTP
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h2o_emd.inp 1
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h2o_rtp.inp 1
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h2o_rtp.inp 1 1.0E-14 -4.0655286107
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c2h2_emd_mix.inp 1 5e-11
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# HB correction parameter
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h2o_hb_corr_1.inp 1
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h2o_hb_corr_2.inp 1
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h2o_hb_corr_1.inp 1 1.0E-14 -12.21999177950558
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h2o_hb_corr_2.inp 1 1.0E-14 -12.22941399481958
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# Dispersion
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h2o_disp1.inp 1
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h2o_disp2.inp 1
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h2o_disp3.inp 1
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h2o_disp1.inp 1 1.0E-14 -130.41283728026696
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h2o_disp2.inp 1 1.0E-14 -130.75741209724970
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h2o_disp3.inp 1 1.0E-14 -130.76472793745498
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# DFTB3
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h2o-6.inp 1
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h2o-7.inp 1
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h2o-6.inp 1 1.0E-14 -131.25213795632621
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h2o-7.inp 1 1.0E-14 -131.26425805025826
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# Properties stress
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h2o-atprop1.inp 1
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h2o-atprop2.inp 1
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h2o-atprop3.inp 1
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h2o-atprop1.inp 1 1.0E-14 -130.77689031535715
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h2o-atprop2.inp 1 1.0E-14 -131.67997131801212
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h2o-atprop3.inp 1 1.0E-14 -131.33363546896408
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@ -4,6 +4,6 @@
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# 1 compares the last total energy in the file
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# for details see cp2k/tools/do_regtest
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#
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Solv_alch_chng.inp 2
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Solv_alch_chng_dist.inp 2
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Solv_alch_chng_simpl.inp 2
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Solv_alch_chng.inp 2 1.0E-14 -0.736767743388E+01
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Solv_alch_chng_dist.inp 2 1.0E-14 -0.736767743388E+01
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Solv_alch_chng_simpl.inp 2 1.0E-14 -0.736767743388E+01
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@ -4,4 +4,4 @@
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# 1 compares the last total energy in the file
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# for details see cp2k/tools/do_regtest
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#
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Solv_alch_chng.inp 2
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Solv_alch_chng.inp 2 1.0E-14 -0.732003926645E+01
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@ -4,5 +4,5 @@
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# 1 compares the last total energy in the file
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# for details see cp2k/tools/do_regtest
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#
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Solv_alch_chng.inp 2
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Solv_alch_chng_res.inp 2
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Solv_alch_chng.inp 2 1.0E-14 -0.729721409708E+01
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Solv_alch_chng_res.inp 2 1.0E-14 -0.714137181196E+01
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@ -5,27 +5,27 @@
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# for details see cp2k/tools/do_regtest
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#
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# EIP
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Si_1000.inp 2
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Si_1000.inp 2 1.0E-14 -0.170183162315E+03
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# CHARMM INTRA Forces Test
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pot_input.inp 2
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pot_bond.inp 2
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pot_bend.inp 2
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pot_input.inp 2 1.0E-14 0.427871243040E-01
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pot_bond.inp 2 1.0E-14 0.183201063777E-01
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pot_bend.inp 2 1.0E-14 0.639901811696E-02
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pot_ub.inp 2
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pot_tor.inp 2
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pot_tor.inp 2 1.0E-14 0.118778830725E-01
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pot_onfo.inp 2
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pot_onfo_elec.inp 2
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# EWALD test
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gmax.inp 2
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gmax.inp 2 1.0E-14 -0.108299222629E+01
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#
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# Example system test
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argon_wildcard.inp 2
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argon_muc.inp 2
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argon_muc-r.inp 2
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argon.inp 2
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argon_npt.inp 2
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water_1.inp 2
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water_1_res_1.inp 2
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water_1_res_2.inp 2
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water_1_res_3.inp 2
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water_2.inp 2
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water_2_rescaleF.inp 2
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argon_wildcard.inp 2 1.0E-14 -0.209634929499E+00
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argon_muc.inp 2 1.0E-14 -0.417066334171E+00
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argon_muc-r.inp 2 1.0E-14 -0.419092358902E+00
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argon.inp 2 1.0E-14 -0.211229963864E+00
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argon_npt.inp 2 1.0E-14 -0.205974024480E+00
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water_1.inp 2 1.0E-14 0.374760458659E-02
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water_1_res_1.inp 2 1.0E-14 0.280676726224E-02
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water_1_res_2.inp 2 1.0E-14 0.906352439916E-02
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water_1_res_3.inp 2 1.0E-14 0.801094550498E-02
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water_2.inp 2 1.0E-14 0.268336530288E-02
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water_2_rescaleF.inp 2 1.0E-14 0.938701018854E+00
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@ -1,8 +1,8 @@
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water_3.inp 2
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water_3_g3x3.inp 2
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water_3_dist.inp 2
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water32_hbonds_2.inp 2
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water_hbonds_dist.inp 2 3e-12
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water_3.inp 2 1.0E-14 0.247694666375E-02
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water_3_g3x3.inp 2 1.0E-14 -0.146091283588E-03
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water_3_dist.inp 2 1.0E-14 -0.146090953012E-03
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water32_hbonds_2.inp 2 1.0E-14 -0.110790662421E+01
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water_hbonds_dist.inp 2 3e-12 0.757996144597E-04
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ethene.inp 2 1e-09
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butane.inp 2
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deca_ala.inp 2
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@ -15,17 +15,17 @@ deca_ala4.inp 2 2e-12
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deca_ala_reftraj2.inp 2 2e-12
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deca_ala_reftraj3.inp 2
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deca_ala5.inp 2
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h2po4.inp 2
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h2po4.inp 2 1.0E-14 -0.793833783008E+01
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#MOL_SET
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multi_psf.inp 2
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multi_frag.inp 2
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multi_frag_check.inp 2
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multi_psf.inp 2 1.0E-14 -0.379512460146E+01
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multi_frag.inp 2 1.0E-14 -0.417322869047E+01
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multi_frag_check.inp 2 1.0E-14 -0.417322869047E+01
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#only internal force field
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deca_ala_intern.inp 2
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water_intern.inp 2
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water_intern.inp 2 1.0E-14 0.326709021725E-02
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#integrators for shocks
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argon_msst.inp 2 3e-11
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argon_msst_damped.inp 2 3e-11
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h2.inp 7
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argon_msst.inp 2 3e-11 0.400621469680E+03
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argon_msst_damped.inp 2 3e-11 0.393987889378E+03
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h2.inp 7 1.0E-14 0.0031286159
|
||||
# parser test
|
||||
h2_parse.inp 7
|
||||
h2_parse.inp 7 1.0E-14 0.0031286159
|
||||
|
|
|
|||
|
|
@ -1,31 +1,31 @@
|
|||
# complex torsion potential
|
||||
TNF2.inp 7
|
||||
TNF2.inp 7 1.0E-14 -0.0277253995
|
||||
# isolated system
|
||||
H+.inp 11 3e-11
|
||||
ef.inp 11
|
||||
h2o-32-g3x3-mult.inp 2
|
||||
H+.inp 11 3e-11 0.016349647995117
|
||||
ef.inp 11 1.0E-14 0.000237442973528
|
||||
h2o-32-g3x3-mult.inp 2 1.0E-14 -0.610881161775E+00
|
||||
# multipoles
|
||||
1atom_multipole.inp 11
|
||||
multipole_charge.inp 11
|
||||
1atom_multipole.inp 11 1.0E-14 0.000000342644949
|
||||
multipole_charge.inp 11 1.0E-14 -15.287642442896628
|
||||
multipole_charge_check.inp 11
|
||||
multipole_charge2.inp 11
|
||||
multipole_charge3.inp 11
|
||||
multipole_charge_dipole.inp 11
|
||||
multipole_charge_quadrupole.inp 11
|
||||
multipole_dipole.inp 11
|
||||
multipole_dipole_quadrupole.inp 11
|
||||
multipole_quadrupole.inp 11
|
||||
multipole_charge2.inp 11 1.0E-14 6.596674009793624
|
||||
multipole_charge3.inp 11 1.0E-14 2.733060249900690
|
||||
multipole_charge_dipole.inp 11 1.0E-14 -0.075070707584016
|
||||
multipole_charge_quadrupole.inp 11 1.0E-14 -0.075069611498002
|
||||
multipole_dipole.inp 11 1.0E-14 -0.010818588952921
|
||||
multipole_dipole_quadrupole.inp 11 1.0E-14 -0.002019442612467
|
||||
multipole_quadrupole.inp 11 1.0E-14 -0.001005395772078
|
||||
multipole_zero.inp 11
|
||||
# @INCLUDE regtest
|
||||
deca_ala_include.inp 2
|
||||
# multipoles forces
|
||||
multipole_ch_dip.dbg_f.inp 11
|
||||
multipole_ch_dip.dbg_f.inp 11 1.0E-14 -1.244734914782993
|
||||
multipole_ch_dip.dbg_f_real.inp 11
|
||||
multipole_ch_dip.dbg_f_rec.inp 11 4e-14
|
||||
multipole_ch_dip_qu.dbg_f.inp 11
|
||||
multipole_ch_qu.dbg_f.inp 11
|
||||
multipole_ch_dip_qu.dbg_f.inp 11 1.0E-14 -0.425959838400946
|
||||
multipole_ch_qu.dbg_f.inp 11 1.0E-14 -1.023163612537030
|
||||
multipole_ch_qu.dbg_f_real.inp 11
|
||||
multipole_ch_qu.dbg_f_rec.inp 11 2e-13
|
||||
multipole_charge.dbg_f.inp 11
|
||||
multipole_charge.dbg_f.inp 11 1.0E-14 -0.448601140084368
|
||||
multipole_charge.dbg_f_real.inp 11 8e-14
|
||||
multipole_charge.dbg_f_rec.inp 11
|
||||
multipole_charge.dbg_f_rec.inp 11 1.0E-14 -0.448621623307337
|
||||
|
|
|
|||
|
|
@ -1,32 +1,32 @@
|
|||
multipole_dip_qu.dbg_f.inp 11 9e-14
|
||||
multipole_dip_qu.dbg_f.inp 11 9e-14 0.045112539846754
|
||||
multipole_dip_qu.dbg_f_real.inp 11 9e-14
|
||||
multipole_dip_qu.dbg_f_rec.inp 11 2e-13
|
||||
multipole_dipole.dbg_f.inp 11
|
||||
multipole_dipole.dbg_f.inp 11 1.0E-14 -0.386352316921446
|
||||
multipole_dipole.dbg_f_real.inp 11
|
||||
multipole_dipole.dbg_f_rec.inp 11 1e-13
|
||||
multipole_quadrupole.dbg_f.inp 11
|
||||
multipole_quadrupole.dbg_f_real.inp 11 4e-14
|
||||
multipole_quadrupole.dbg_f.inp 11 1.0E-14 -0.964925621204285
|
||||
multipole_quadrupole.dbg_f_real.inp 11 4e-14 -0.964925621217121
|
||||
multipole_quadrupole.dbg_f_rec.inp 11 2e-13
|
||||
#
|
||||
deca_ala_avg2.inp 2
|
||||
deca_ala_noavg.inp 2
|
||||
# multipole stress tensor
|
||||
multipole_ch_dip.dbg_st.inp 42
|
||||
multipole_ch_dip.dbg_st.inp 42 1.0E-14 0.0000000140
|
||||
multipole_ch_dip_qu.dbg_st.inp 42
|
||||
multipole_ch_qu.dbg_st.inp 42 4e-03
|
||||
multipole_charge.dbg_st.inp 42
|
||||
multipole_dip_qu.dbg_st.inp 42
|
||||
multipole_dipole.dbg_st.inp 42
|
||||
multipole_charge.dbg_st.inp 42 1.0E-14 0.0000000017
|
||||
multipole_dip_qu.dbg_st.inp 42 1.0E-14 0.0000000326
|
||||
multipole_dipole.dbg_st.inp 42 1.0E-14 0.0000000107
|
||||
multipole_quadrupole.dbg_st.inp 42 7e-03
|
||||
# charge array
|
||||
water_charge_no_array.inp 2 5e-12
|
||||
water_charge_array.inp 2 5e-12
|
||||
water_charge_no_array_ewald.inp 2 5e-12
|
||||
water_charge_array_ewald.inp 2 1e-11
|
||||
water_charge_array_ewald.inp 2 1e-11 -0.396497432806E-03
|
||||
water_charge_no_array_pme.inp 2 5e-12
|
||||
water_charge_array_pme.inp 2 5e-12
|
||||
# atomic properties
|
||||
argon_atprop.inp 2
|
||||
water_atprop_spme.inp 2
|
||||
water_atprop_pme.inp 2 5e-12
|
||||
water_atprop_ewald.inp 2
|
||||
argon_atprop.inp 2 1.0E-14 -0.211229963864E+00
|
||||
water_atprop_spme.inp 2 1.0E-14 0.374760458659E-02
|
||||
water_atprop_pme.inp 2 5e-12 0.375555760821E-02
|
||||
water_atprop_ewald.inp 2 1.0E-14 0.375664704477E-02
|
||||
|
|
|
|||
|
|
@ -1,22 +1,22 @@
|
|||
# ANGULAR VELOCITY
|
||||
ar3_angvel_zero_000.inp 2
|
||||
ar3_angvel_zero_001.inp 2
|
||||
ar3_angvel_zero_002.inp 2
|
||||
water_2_angvel_zero_000.inp 2
|
||||
water_2_angvel_zero_001.inp 2
|
||||
water_2_angvel_zero_002.inp 2
|
||||
ar3_angvel_zero_000.inp 2 1.0E-14 -0.189300330270E-03
|
||||
ar3_angvel_zero_001.inp 2 1.0E-14 -0.281894421237E-03
|
||||
ar3_angvel_zero_002.inp 2 1.0E-14 -0.187969911467E-03
|
||||
water_2_angvel_zero_000.inp 2 1.0E-14 0.419276310080E-02
|
||||
water_2_angvel_zero_001.inp 2 1.0E-14 0.434526284501E-02
|
||||
water_2_angvel_zero_002.inp 2 1.0E-14 0.654998307196E-03
|
||||
#walls for metadynamics
|
||||
nh3-meta-0.inp 2
|
||||
nh3-meta-1.inp 2
|
||||
nh3-meta-0.inp 2 1.0E-14 0.110355972496E+00
|
||||
nh3-meta-1.inp 2 1.0E-14 0.239548069118E-01
|
||||
nh3-meta-2.inp 2 2e-10
|
||||
nh3-meta-3.inp 2 8e-12
|
||||
nh3-meta-3.inp 2 8e-12 0.256487807803E-02
|
||||
nh3-meta-4.inp 2 1e-11
|
||||
#new colvar
|
||||
c60_pl_pl_angl1_restr.inp 2
|
||||
c60_pl_pl_angl2_restr.inp 2
|
||||
c60_pl_pl_angl1_restr.inp 2 1.0E-14 -0.148068455776E+02
|
||||
c60_pl_pl_angl2_restr.inp 2 1.0E-14 -0.147676373113E+02
|
||||
#METADYN LANGEVIN ON COLVARS
|
||||
c60_meta_lagr.inp 2
|
||||
c60_meta_lagr.inp 2 1.0E-14 -0.146982914564E+02
|
||||
#Reaction path Colvar
|
||||
2gly_mtd_rp_dp_rmsd.inp 2 7e-12
|
||||
2gly_mtd_rp_dp_rmsd.inp 2 7e-12 -0.286918916536E+00
|
||||
2gly_mtd_rprmsd.inp 2 7e-12
|
||||
2gly_mtd_dprmsd.inp 2 7e-12
|
||||
2gly_mtd_dprmsd.inp 2 7e-12 -0.287254064957E+00
|
||||
|
|
|
|||
|
|
@ -1,14 +1,14 @@
|
|||
# USER DEFINED REGION
|
||||
H2O-32_NVT_CSVR_gen1.inp 2
|
||||
H2O-32_NVT_CSVR_gen2.inp 2
|
||||
H2O-32_NVT_CSVR_gen3.inp 2
|
||||
H2O-32_NVT_NOSE_gen_noCNS0.inp 2
|
||||
H2O-32_NVT_CSVR_gen_noCNS1.inp 2
|
||||
H2O-32_NVT_CSVR_gen_noCNS1_R.inp 2
|
||||
H2O-32_NVT_CSVR_gen_noCNS2.inp 2
|
||||
H2O-32_NVT_CSVR_gen_noCNS2_R.inp 2
|
||||
H2O-32_NVT_NOSE_gen_noCNS1.inp 2
|
||||
H2O-32_NVT_NOSE_gen_noCNS1_R.inp 2
|
||||
H2O-32_NVT_NOSE_gen_noCNS2.inp 2
|
||||
H2O-32_NVT_NOSE_gen_noCNS2_R.inp 2
|
||||
H2O-32_NVT_CSVR_gen_noCNS3.inp 2
|
||||
H2O-32_NVT_CSVR_gen1.inp 2 1.0E-14 -0.609208076083E+00
|
||||
H2O-32_NVT_CSVR_gen2.inp 2 1.0E-14 -0.532133592588E+00
|
||||
H2O-32_NVT_CSVR_gen3.inp 2 1.0E-14 -0.500113893497E+00
|
||||
H2O-32_NVT_NOSE_gen_noCNS0.inp 2 1.0E-14 -0.492823650978E+00
|
||||
H2O-32_NVT_CSVR_gen_noCNS1.inp 2 1.0E-14 -0.509272888286E+00
|
||||
H2O-32_NVT_CSVR_gen_noCNS1_R.inp 2 1.0E-14 -0.458244617541E+00
|
||||
H2O-32_NVT_CSVR_gen_noCNS2.inp 2 1.0E-14 -0.505086327342E+00
|
||||
H2O-32_NVT_CSVR_gen_noCNS2_R.inp 2 1.0E-14 -0.448996689945E+00
|
||||
H2O-32_NVT_NOSE_gen_noCNS1.inp 2 1.0E-14 -0.495791635301E+00
|
||||
H2O-32_NVT_NOSE_gen_noCNS1_R.inp 2 1.0E-14 -0.494111874054E+00
|
||||
H2O-32_NVT_NOSE_gen_noCNS2.inp 2 1.0E-14 -0.484511068410E+00
|
||||
H2O-32_NVT_NOSE_gen_noCNS2_R.inp 2 1.0E-14 -0.470407397710E+00
|
||||
H2O-32_NVT_CSVR_gen_noCNS3.inp 2 1.0E-14 -0.505086327342E+00
|
||||
|
|
|
|||
|
|
@ -1,72 +1,72 @@
|
|||
# molname constraints
|
||||
water_3_dist_2.inp 2
|
||||
water_3_dist_3.inp 2
|
||||
water32_hbonds_3.inp 2
|
||||
water32_hbonds_4.inp 2
|
||||
water_3_dist_2.inp 2 1.0E-14 -0.146090953012E-03
|
||||
water_3_dist_3.inp 2 1.0E-14 0.125671951245E-02
|
||||
water32_hbonds_3.inp 2 1.0E-14 -0.153983716098E-01
|
||||
water32_hbonds_4.inp 2 1.0E-14 -0.306067373566E-01
|
||||
water_massive.inp 2 2e-09
|
||||
# applying constraint to the 0 step of MD
|
||||
water_3_dist_startC.inp 2
|
||||
water_3_dist_startC.inp 2 1.0E-14 -0.145189973904E-03
|
||||
# just keep echo_input alive
|
||||
acn-3.inp 0
|
||||
# Restart of restraints
|
||||
H2O-fixd-rest.inp 2
|
||||
H2O-fixd-rest-2.inp 2
|
||||
H2O-restraint_1.inp 2
|
||||
H2O-restraint_2.inp 2
|
||||
H2O-fixd-rest.inp 2 1.0E-14 0.270339895452E-02
|
||||
H2O-fixd-rest-2.inp 2 1.0E-14 0.113616767819E-02
|
||||
H2O-restraint_1.inp 2 1.0E-14 0.302410439733E-02
|
||||
H2O-restraint_2.inp 2 1.0E-14 0.549027732099E-02
|
||||
# Constrained FIXED_ATOMS + other kinds of contraints
|
||||
ethene_colv3.inp 2 8e-10
|
||||
nh3_4x6_fixd.inp 2
|
||||
water_3_g3x3_fxd.inp 2
|
||||
nh3_4x6_fixd.inp 2 1.0E-14 -0.614486476805E+00
|
||||
water_3_g3x3_fxd.inp 2 1.0E-14 -0.151680542408E-03
|
||||
#bug fix for nonbonded14
|
||||
test_pair.inp 11
|
||||
test_ub1.inp 11
|
||||
test_ub2.inp 11
|
||||
mfi.inp 2
|
||||
test_pair.inp 11 1.0E-14 -0.138093943980071
|
||||
test_ub1.inp 11 1.0E-14 3.217393655177664
|
||||
test_ub2.inp 11 1.0E-14 2.580760859555949
|
||||
mfi.inp 2 1.0E-14 0.433855168086E+00
|
||||
# Intermolecular constraints
|
||||
water_3_dist_inter.inp 2
|
||||
water_3_dist_inter.inp 2 1.0E-14 0.313590831335E-02
|
||||
water_3_dist_inter2.inp 2 1e-11
|
||||
water_3_dist_mix.inp 2
|
||||
water_3_dist_mix.inp 2 1.0E-14 0.237036295788E-02
|
||||
# Intermolecular restraints
|
||||
H2O-constr_1_ext.inp 2 1e-11
|
||||
H2O-restraint_1_ext.inp 2
|
||||
nh3_4x6_ext.inp 2
|
||||
nh3_r4x6_ext.inp 2
|
||||
water_3_g3x3_ext.inp 2
|
||||
water_3_rg3x3_ext.inp 2
|
||||
H2O-constr_1_ext.inp 2 1e-11 -0.215250233163E-04
|
||||
H2O-restraint_1_ext.inp 2 1.0E-14 0.302410439733E-02
|
||||
nh3_4x6_ext.inp 2 1.0E-14 -0.448911308961E+00
|
||||
nh3_r4x6_ext.inp 2 1.0E-14 -0.448319509376E+00
|
||||
water_3_g3x3_ext.inp 2 1.0E-14 0.385661810330E-02
|
||||
water_3_rg3x3_ext.inp 2 1.0E-14 0.113447756830E-02
|
||||
# more mixing
|
||||
H2OFe-5_75-3.inp 2
|
||||
H2OFe-5_75-4.inp 2
|
||||
H2OFe-5_75-3.inp 2 1.0E-14 -0.468442186412E+01
|
||||
H2OFe-5_75-4.inp 2 1.0E-14 -0.463709905128E+01
|
||||
#general mixing
|
||||
H2OFe-5_75-5.inp 2
|
||||
H2OFe-5_75-5.inp 2 1.0E-14 -0.463709905128E+01
|
||||
#restart mix_env
|
||||
H2OFe-5_75-6.inp 2
|
||||
H2OFe-5_75-6.inp 2 1.0E-14 -0.484120270229E+01
|
||||
#general mapping
|
||||
H2OFe-5_75-7.inp 2
|
||||
H2OFe-5_75-7.inp 2 1.0E-14 -0.506501402353E+01
|
||||
#target two different molecule name (same nature)
|
||||
water_3_dist_2_restr.inp 2
|
||||
water_3_dist_2_restr.inp 2 1.0E-14 0.705966204146E-03
|
||||
# check charges of Ti in the dumped topology
|
||||
interface.inp 2
|
||||
interface.inp 2 1.0E-14 -0.582242994901E+00
|
||||
# silent in parallel
|
||||
interface-2.inp 0
|
||||
# geo_opt with save_mem.. bug fix
|
||||
mfi_geo.inp 7
|
||||
mfi_geo2.inp 7
|
||||
mfi_geo3.inp 7
|
||||
mfi_geo.inp 7 1.0E-14 0.1229559807
|
||||
mfi_geo2.inp 7 1.0E-14 0.0119785072
|
||||
mfi_geo3.inp 7 1.0E-14 0.0000039863
|
||||
# fixed atoms with only partial components
|
||||
nh3_fixd_x.inp 2
|
||||
nh3_fixd_xy.inp 2
|
||||
nh3_fixd_y.inp 2
|
||||
nh3_fixd_z.inp 2
|
||||
nh3_fixd_x.inp 2 1.0E-14 -0.551955955308E+00
|
||||
nh3_fixd_xy.inp 2 1.0E-14 -0.558215902527E+00
|
||||
nh3_fixd_y.inp 2 1.0E-14 -0.546765909699E+00
|
||||
nh3_fixd_z.inp 2 1.0E-14 -0.558873806830E+00
|
||||
#Cell opt
|
||||
argon_opt_cell.inp 7 2e-04
|
||||
argon_opt_cell_ks.inp 7 3e-05
|
||||
argon_opt_cell_md.inp 7
|
||||
Si_tersoff.inp 7
|
||||
argon_opt_cell_md.inp 7 1.0E-14 0.1617110873
|
||||
Si_tersoff.inp 7 1.0E-14 -4.9278652447
|
||||
#initial orthorombic cells under npt_f dynamics
|
||||
nptf_ortho.inp 2 4e-09
|
||||
nptf_ortho_screen.inp 2 3e-09
|
||||
# morse and cubic bonded potentials
|
||||
bonded-1.inp 2
|
||||
bonded-2.inp 2
|
||||
bonded-1.inp 2 1.0E-14 0.163326996014E-02
|
||||
bonded-2.inp 2 1.0E-14 -0.321706670827E+00
|
||||
# mixed stretch-bend form
|
||||
bonded-3.inp 2
|
||||
bonded-3.inp 2 1.0E-14 0.168535489010E-02
|
||||
|
|
|
|||
|
|
@ -1,10 +1,10 @@
|
|||
# multiple_unit_cell with AMBER connectivity
|
||||
pc-222.inp 2
|
||||
check_ex_14.inp 11
|
||||
test_ex_14.inp 11
|
||||
si_muc_cell_opt.inp 7
|
||||
H2O2_auto_excl.inp 11
|
||||
H2O2_topo_excl.inp 11
|
||||
SF6_auto_excl.inp 11
|
||||
SF6_topo_excl.inp 11
|
||||
Pt_1H2O_eam_tersoff.inp 11
|
||||
pc-222.inp 2 1.0E-14 -0.105177118522E+02
|
||||
check_ex_14.inp 11 1.0E-14 0.005020140884419
|
||||
test_ex_14.inp 11 1.0E-14 0.005020140884419
|
||||
si_muc_cell_opt.inp 7 1.0E-14 -2.7222286209
|
||||
H2O2_auto_excl.inp 11 1.0E-14 1.344430914415782
|
||||
H2O2_topo_excl.inp 11 1.0E-14 1.351188670996930
|
||||
SF6_auto_excl.inp 11 1.0E-14 0.036554090374405
|
||||
SF6_topo_excl.inp 11 1.0E-14 0.050504879801888
|
||||
Pt_1H2O_eam_tersoff.inp 11 1.0E-14 -0.323317211983553
|
||||
|
|
|
|||
|
|
@ -1,28 +1,28 @@
|
|||
# test of gle thermostat
|
||||
argon-nve.inp 2
|
||||
argon-nose.inp 2
|
||||
argon-csvr.inp 2
|
||||
argon-gle.inp 2
|
||||
argon-gle_r.inp 2
|
||||
argon-nve.inp 2 1.0E-14 -0.174623742212E+00
|
||||
argon-nose.inp 2 1.0E-14 -0.169562375558E+00
|
||||
argon-csvr.inp 2 1.0E-14 -0.170032262039E+00
|
||||
argon-gle.inp 2 1.0E-14 -0.178882251343E+00
|
||||
argon-gle_r.inp 2 1.0E-14 -0.170320310331E+00
|
||||
#new FF
|
||||
water_mm3.inp 11
|
||||
water_mm3.inp 11 1.0E-14 0.003534941656640
|
||||
#mol_set + amber
|
||||
lamol.inp 2
|
||||
lamol.inp 2 1.0E-14 0.734695738723E+00
|
||||
#impropers read from input file section
|
||||
imp_test_11.inp 11
|
||||
imp_test_12.inp 11
|
||||
imp_test_21.inp 11
|
||||
imp_test_22.inp 11
|
||||
opbend_test.inp 11
|
||||
imp_test_11.inp 11 1.0E-14 0.804574647188983
|
||||
imp_test_12.inp 11 1.0E-14 0.804574647188983
|
||||
imp_test_21.inp 11 1.0E-14 0.804574647188983
|
||||
imp_test_22.inp 11 1.0E-14 0.804574647188983
|
||||
opbend_test.inp 11 1.0E-14 3.691532536434223
|
||||
# new exclusions
|
||||
11_exvdw_12_exei.inp 11
|
||||
11_exvdw_11_exei.inp 11
|
||||
12_exvdw_12_exei.inp 11
|
||||
12_exvdw_12_exei_list_1.inp 11
|
||||
12_exvdw_12_exei_list_1_check.inp 11
|
||||
12_exvdw_12_exei_list_2.inp 11
|
||||
12_exvdw_12_exei_list_2_c.inp 11
|
||||
12_exvdw_12_exei_list_empty.inp 11
|
||||
11_exvdw_12_exei.inp 11 1.0E-14 1.750198649929873
|
||||
11_exvdw_11_exei.inp 11 1.0E-14 -3.230293212724743
|
||||
12_exvdw_12_exei.inp 11 1.0E-14 1.313453412771051
|
||||
12_exvdw_12_exei_list_1.inp 11 1.0E-14 -3.667038449883563
|
||||
12_exvdw_12_exei_list_1_check.inp 11 1.0E-14 -3.667038449883563
|
||||
12_exvdw_12_exei_list_2.inp 11 1.0E-14 1.750198649929873
|
||||
12_exvdw_12_exei_list_2_c.inp 11 1.0E-14 1.750198649929873
|
||||
12_exvdw_12_exei_list_empty.inp 11 1.0E-14 -3.230293212724743
|
||||
#fues
|
||||
H2O-1-fues.inp 11
|
||||
ignore.inp 2
|
||||
H2O-1-fues.inp 11 1.0E-14 0.015367750775911
|
||||
ignore.inp 2 1.0E-14 -0.911636536623E-06
|
||||
|
|
|
|||
|
|
@ -1,16 +1,16 @@
|
|||
# metadyn
|
||||
metadyn1.inp 2
|
||||
metadyn2.inp 2
|
||||
metadyn3.inp 2
|
||||
metadyn4.inp 2
|
||||
metadyn5.inp 2
|
||||
metadyn1.inp 2 1.0E-14 -0.465672945738E-02
|
||||
metadyn2.inp 2 1.0E-14 -0.146726946152E-02
|
||||
metadyn3.inp 2 1.0E-14 -0.465614912423E-02
|
||||
metadyn4.inp 2 1.0E-14 -0.465636428374E-02
|
||||
metadyn5.inp 2 1.0E-14 0.260815657919E-02
|
||||
metadyn6.inp 2 1e-11
|
||||
metadyn7.inp 2
|
||||
metadyn8.inp 2
|
||||
fixed_points.inp 11
|
||||
metadyn7.inp 2 1.0E-14 -0.339349055640E-03
|
||||
metadyn8.inp 2 1.0E-14 0.980940093151E-02
|
||||
fixed_points.inp 11 1.0E-14 17.200199874623529
|
||||
# changing the hills shape
|
||||
mtd_test0.inp 2 2e-10
|
||||
mtd_test0_hill.inp 2 1E-11
|
||||
mtd_test0_hill.inp 2 1E-11 -0.827793953456E-02
|
||||
mtd_test0_cuthill.inp 2 8e-10
|
||||
mtd_test0_hillslow.inp 2 1E-11
|
||||
mtd_test0_cuthillslow.inp 2 1E-11
|
||||
|
|
|
|||
|
|
@ -1,27 +1,27 @@
|
|||
H2O-32_ewald.inp 2
|
||||
H2O-32_PME.inp 2
|
||||
H2O-32_SPME.inp 2
|
||||
H2O-32_SPME_avg2.inp 32
|
||||
H2O-32_SPME_res_1.inp 2
|
||||
H2O-32_ewald.inp 2 1.0E-14 -0.611543935804E+00
|
||||
H2O-32_PME.inp 2 1.0E-14 -0.611544181350E+00
|
||||
H2O-32_SPME.inp 2 1.0E-14 -0.611545021294E+00
|
||||
H2O-32_SPME_avg2.inp 32 1.0E-14 -0.605273198468E+00
|
||||
H2O-32_SPME_res_1.inp 2 1.0E-14 -0.600749554011E+00
|
||||
H2O-32_SPME_res_2.inp 2
|
||||
H2O-32_SPME_res_3.inp 2
|
||||
H2O-32_SPME_res_4.inp 2
|
||||
H2O-32_NPT.inp 2
|
||||
H2O-32_NPT_res_1.inp 2
|
||||
H2O-32_NPT_res_2.inp 2
|
||||
H2O-32_NPT_res_3.inp 2
|
||||
H2O-32_NPT_res_4.inp 2
|
||||
H2O-32_NPT_res_5.inp 2
|
||||
H2O-32_SPME_res_3.inp 2 1.0E-14 -0.595881653299E+00
|
||||
H2O-32_SPME_res_4.inp 2 1.0E-14 -0.608953026888E+00
|
||||
H2O-32_NPT.inp 2 1.0E-14 -0.614523994245E+00
|
||||
H2O-32_NPT_res_1.inp 2 1.0E-14 -0.597314905695E+00
|
||||
H2O-32_NPT_res_2.inp 2 1.0E-14 -0.588376552563E+00
|
||||
H2O-32_NPT_res_3.inp 2 1.0E-14 -0.601709162862E+00
|
||||
H2O-32_NPT_res_4.inp 2 1.0E-14 -0.617383381810E+00
|
||||
H2O-32_NPT_res_5.inp 2 1.0E-14 -0.614523994245E+00
|
||||
water_IPBV.inp 2 4e-10
|
||||
water_IPBV_flex.inp 2 7e-10
|
||||
sod.inp 2
|
||||
sod2.inp 2
|
||||
sod.inp 2 1.0E-14 0.119421504330E+02
|
||||
sod2.inp 2 1.0E-14 0.119421504330E+02
|
||||
#Nose with constraints
|
||||
H2O-32_SPME_fixed.inp 2
|
||||
H2O-32_SPME_fixed_mol.inp 2
|
||||
nacl_wat.inp 2
|
||||
H2O-32_SPME_fixed.inp 2 1.0E-14 -0.624623885392E+00
|
||||
H2O-32_SPME_fixed_mol.inp 2 1.0E-14 -0.629346529701E+00
|
||||
nacl_wat.inp 2 1.0E-14 -0.911029622425E+01
|
||||
#Stress Tensor automatic debug
|
||||
H2O-ST_debug.inp 42 2e-03
|
||||
#new colvars (position diagonal and cross term)
|
||||
H2O-32_SPME_fixed_clv.inp 2 2e-12
|
||||
H2O-32_SPME_fixed_cross_clv.inp 2
|
||||
H2O-32_SPME_fixed_cross_clv.inp 2 1.0E-14 -0.452324222648E-02
|
||||
|
|
|
|||
|
|
@ -1,37 +1,37 @@
|
|||
silicon_cluster.inp 7
|
||||
silicon_cluster_2.inp 2
|
||||
silicon_cluster_3.inp 7
|
||||
silicon_cluster_4.inp 7
|
||||
silicon_cluster_5.inp 7
|
||||
silicon_cluster.inp 7 1.0E-14 -14.0002460043
|
||||
silicon_cluster_2.inp 2 1.0E-14 -0.141634971034E+02
|
||||
silicon_cluster_3.inp 7 1.0E-14 -14.5034022524
|
||||
silicon_cluster_4.inp 7 1.0E-14 -14.5520435455
|
||||
silicon_cluster_5.inp 7 1.0E-14 -14.5662767168
|
||||
# this depends on the previous runs and provides a quick check
|
||||
silicon_cluster_6.inp 2
|
||||
al2o3.inp 2
|
||||
silicon_cluster_6.inp 2 1.0E-14 -0.145636857875E+02
|
||||
al2o3.inp 2 1.0E-14 -0.281494799779E+03
|
||||
# NPT_F restart
|
||||
al2o3-res.inp 2
|
||||
nh3_4x6.inp 2
|
||||
al2o3-res.inp 2 1.0E-14 -0.281518554272E+03
|
||||
nh3_4x6.inp 2 1.0E-14 -0.609069034682E+00
|
||||
nh3_4x6_npt.inp 2 3e-12
|
||||
nh3_dist.inp 2
|
||||
nh3_dist.inp 2 1.0E-14 -0.609068776607E+00
|
||||
nh3_dist_npt.inp 2 3e-12
|
||||
cu_eam_0.inp 11
|
||||
cu_eam_1.inp 2
|
||||
cu_eam_2.inp 2
|
||||
cu_eam_3.inp 11
|
||||
cu_eam_0.inp 11 1.0E-14 0.165412608009751
|
||||
cu_eam_1.inp 2 1.0E-14 -0.409714991820E+01
|
||||
cu_eam_2.inp 2 1.0E-14 -0.409677836585E+01
|
||||
cu_eam_3.inp 11 1.0E-14 -0.089118611086518
|
||||
# Fumi-Tosi Potential
|
||||
NaCl.inp 2
|
||||
NaCl-H2O.inp 2
|
||||
NaCl.inp 2 1.0E-14 -0.754271873807E+02
|
||||
NaCl-H2O.inp 2 1.0E-14 -0.848001875280E+01
|
||||
#Dimer Method
|
||||
water_2_TS.inp 25
|
||||
water_2_TS_CG.inp 25
|
||||
argon.inp 25
|
||||
water_2_TS.inp 25 1.0E-14 -0.0007023080
|
||||
water_2_TS_CG.inp 25 1.0E-14 -0.0034700359
|
||||
argon.inp 25 1.0E-14 -0.0001787063
|
||||
2d_pot.inp 25 5e-06
|
||||
#amber files
|
||||
ace_ala_nme.inp 7
|
||||
ace_ala_nme-ambconn.inp 7
|
||||
ace_ala_nme-amber.inp 7
|
||||
ace_ala_nme.inp 7 1.0E-14 -0.1185300854
|
||||
ace_ala_nme-ambconn.inp 7 1.0E-14 -0.1185300850
|
||||
ace_ala_nme-amber.inp 7 1.0E-14 -0.1257394724
|
||||
#EAM alloys
|
||||
agpt.inp 2
|
||||
agpt.inp 2 1.0E-14 -0.292077327941E+01
|
||||
#BMHFTD
|
||||
flibe_nopol.inp 2
|
||||
fli_nopol_small1.inp 11
|
||||
fli_nopol_small2.inp 11
|
||||
fli_nopol_small3.inp 11
|
||||
flibe_nopol.inp 2 1.0E-14 0.112600280917E-01
|
||||
fli_nopol_small1.inp 11 1.0E-14 2.935980450547099
|
||||
fli_nopol_small2.inp 11 1.0E-14 0.008731955712438
|
||||
fli_nopol_small3.inp 11 1.0E-14 0.000003641354401
|
||||
|
|
|
|||
|
|
@ -1,10 +1,10 @@
|
|||
# test topology generate/dump feature
|
||||
acn.inp 2
|
||||
acn.inp 2 1.0E-14 -0.188181595734E+00
|
||||
#metadynamics distance_point_plane and angle
|
||||
nh3-meta-1.inp 2
|
||||
nh3-meta-1.inp 2 1.0E-14 0.110355972496E+00
|
||||
nh3-meta-ref.inp 0
|
||||
nh3-meta-ref2.inp 0
|
||||
nh3-meta-2.inp 2
|
||||
nh3-meta-2.inp 2 1.0E-14 0.103662033913E+00
|
||||
#collective constraint both for nve and npt
|
||||
ethene_colv0.inp 2 8e-10
|
||||
ethene_colv1.inp 2 8e-10
|
||||
|
|
@ -14,58 +14,58 @@ ethene_colv2_npt.inp 2 5e-11
|
|||
#
|
||||
# test restraints here
|
||||
# flexible partitioning
|
||||
H2O-32_SPME_fp.inp 2
|
||||
H2O-32_SPME_fp.inp 2 1.0E-14 -0.573500908078E+00
|
||||
# dist and bend
|
||||
H2O-restraint.inp 2
|
||||
H2O-restraint.inp 2 1.0E-14 0.160734238008E-02
|
||||
# torsion
|
||||
ethene-restraint.inp 2
|
||||
ethene-restraint2.inp 2 5e-11
|
||||
ethene-restraint2.inp 2 5e-11 0.813931133125E-03
|
||||
#next two are a double crossed check
|
||||
ethene-no-restraint.inp 2
|
||||
ethene-ck-restraint.inp 2
|
||||
#restraint 3x3
|
||||
H2O-restraint_3x3.inp 2 3e-12
|
||||
H2O-restraint_3x3.inp 2 3e-12 0.769155421056E-03
|
||||
#restraint 4x6
|
||||
nh3-restraint4x6.inp 2
|
||||
nh3-restraint4x6.inp 2 1.0E-14 0.503664372190E-02
|
||||
#restraint fixed_atoms
|
||||
nh3-restraint-fixd.inp 2
|
||||
nh3-restraint-fixd.inp 2 1.0E-14 0.276479131856E-02
|
||||
#
|
||||
# testing loops in topology
|
||||
loop.inp 2
|
||||
pentadiene.inp 2 6e-12
|
||||
cyhex.inp 2
|
||||
cycbut.inp 2
|
||||
loop.inp 2 1.0E-14 -0.110975214201E+01
|
||||
pentadiene.inp 2 6e-12 0.347129306924E-01
|
||||
cyhex.inp 2 1.0E-14 0.334467445119E-01
|
||||
cycbut.inp 2 1.0E-14 0.146699955633E+00
|
||||
# testing cp_units
|
||||
H2O-1.inp 2
|
||||
H2O-1.inp 2 1.0E-14 -0.170754712777E-03
|
||||
# Testing multiple potential
|
||||
H2O-2-mul0.inp 2
|
||||
H2O-2-ovwr.inp 2
|
||||
H2O-2-multi.inp 2
|
||||
H2O-2-multi-pw.inp 2
|
||||
H2O-2-mul0.inp 2 1.0E-14 -0.170754712777E-03
|
||||
H2O-2-ovwr.inp 2 1.0E-14 -0.170754712777E-03
|
||||
H2O-2-multi.inp 2 1.0E-14 -0.170754712777E-03
|
||||
H2O-2-multi-pw.inp 2 1.0E-14 -0.170754712777E-03
|
||||
# AMBER tests comparing energies w.r.t. AMBER.. differences of the order of 10^-6-10^-7 Hartree
|
||||
# see the h2o2_amber.inp for comments
|
||||
h2o2_amber.inp 2
|
||||
gly_amber.inp 2 3e-12
|
||||
mol_amber.inp 2
|
||||
h2o2_amber.inp 2 1.0E-14 0.379102174525E-01
|
||||
gly_amber.inp 2 3e-12 -0.734794690516E-02
|
||||
mol_amber.inp 2 1.0E-14 -0.785339124023E-02
|
||||
#RESPA_TEST
|
||||
acn_respa.inp 2
|
||||
acn_respa.inp 2 1.0E-14 -0.161228239673E+00
|
||||
#BFGS optimizer with restraints
|
||||
nh3-restraint-fixd-2.inp 7
|
||||
nh3-restraint-fixd-2.inp 7 1.0E-14 0.0010863072
|
||||
#Restart fixed on different molecules..
|
||||
nh3_wat-restraint-fixd-3.inp 7
|
||||
nh3_wat-restraint-fixd-4.inp 7
|
||||
nh3_wat-restraint-fixd-3.inp 7 1.0E-14 -0.0061030813
|
||||
nh3_wat-restraint-fixd-4.inp 7 1.0E-14 -0.0061030820
|
||||
#BFGS - Restart Hessian
|
||||
nh3_bfgs.inp 7
|
||||
nh3_bfgs_r.inp 7
|
||||
nh3_bfgs.inp 7 1.0E-14 -0.0000637288
|
||||
nh3_bfgs_r.inp 7 1.0E-14 -0.0000637306
|
||||
#Growth constraints
|
||||
ethene_colv1_growth.inp 2 7e-10
|
||||
ethene_colv1_growth_lim.inp 2 8e-10
|
||||
#combo restraint/constraint
|
||||
H2O-restraint_2.inp 2
|
||||
H2O-restraint_2r.inp 2 9e-12
|
||||
H2O-restraint_2.inp 2 1.0E-14 0.200251478411E-03
|
||||
H2O-restraint_2r.inp 2 9e-12 0.232271778520E-03
|
||||
#Multiple Walkers
|
||||
nh3-meta-walks_1.inp 2
|
||||
nh3-meta-walks_2.inp 2
|
||||
nh3-meta-walks_1.inp 2 1.0E-14 0.709668226001E-03
|
||||
nh3-meta-walks_2.inp 2 1.0E-14 0.116427166940E-01
|
||||
nh3-meta-walks_1r.inp 2 4e-12
|
||||
nh3-meta-walks_2r.inp 2 7e-10
|
||||
#Combine_colvar
|
||||
|
|
|
|||
|
|
@ -2,43 +2,43 @@
|
|||
JAC.inp 2
|
||||
JAC_us.inp 2 2e-11
|
||||
#vibrational analysis
|
||||
wat_freq.inp 8
|
||||
wat_freq_norot.inp 8
|
||||
wat_freq_freeze.inp 8
|
||||
wat_freq.inp 8 1.0E-14 1736.710173
|
||||
wat_freq_norot.inp 8 1.0E-14 1736.710173
|
||||
wat_freq_freeze.inp 8 1.0E-14 -37.593284
|
||||
wat_mode_sel.inp 18
|
||||
wat_mode_sel_range.inp 18
|
||||
ethene-vib-mode-sel-int.inp 21
|
||||
ethene-vib-mode-sel-int.inp 21 1.0E-14 0.005710
|
||||
# new mode_selective tests for several restart types
|
||||
N3dye_geoopt.inp 7
|
||||
N3dye_geoopt.inp 7 1.0E-14 0.5616272352
|
||||
N3dye_vib_bfgs.inp 18 1e-05
|
||||
N3dye_vib_bfgs2.inp 18 2e-08
|
||||
N3dye_vib_inv_atoms.inp 18
|
||||
N3dye_vib_restart_vec3.inp 18
|
||||
N3dye_vib_restart_vec2.inp 18
|
||||
N3dye_vib_restart_vec.inp 18
|
||||
N3dye_vib_restart_vec4.inp 18
|
||||
N3dye_vib_inv_atoms.inp 18 1.0E-14 1434.154489
|
||||
N3dye_vib_restart_vec3.inp 18 1.0E-14 1720.504985
|
||||
N3dye_vib_restart_vec2.inp 18 1.0E-14 1434.156631
|
||||
N3dye_vib_restart_vec.inp 18 1.0E-14 1720.504999
|
||||
N3dye_vib_restart_vec4.inp 18 1.0E-14 1720.506967
|
||||
#new linear scaling/fastest/more robust topology generator
|
||||
JAC_gen.inp 2
|
||||
arginine.inp 2 4e-11
|
||||
arginine0.inp 2
|
||||
arginine_crossC.inp 2
|
||||
arginine0.inp 2 1.0E-14 0.115267385339E+00
|
||||
arginine_crossC.inp 2 1.0E-14 0.115267385339E+00
|
||||
#new reordering algorithm
|
||||
water_reord.inp 2
|
||||
water_reord.inp 2 1.0E-14 0.183700943310E-02
|
||||
phenobenz.inp 2 1e-10
|
||||
liquid.inp 2
|
||||
liquid.inp 2 1.0E-14 -0.857747949868E+02
|
||||
#PSF EXT CHARMM
|
||||
wat125.inp 2
|
||||
wat125.inp 2 1.0E-14 -0.201482786158E+01
|
||||
#General potential
|
||||
argon_GENPOT.inp 2
|
||||
H2O-1-GENPOT.inp 2
|
||||
H2O-1-GENPOT-2.inp 2
|
||||
argon_GENPOT.inp 2 1.0E-14 -0.211229954170E+00
|
||||
H2O-1-GENPOT.inp 2 1.0E-14 -0.170754712778E-03
|
||||
H2O-1-GENPOT-2.inp 2 1.0E-14 -0.170754712778E-03
|
||||
#test colvar qparm
|
||||
argon_GENPOT_fcc-ql.inp 2
|
||||
argon_GENPOT_fcc-ql.inp 2 1.0E-14 0.738884293119E+00
|
||||
# mixing
|
||||
H2OFe-5_75.inp 2
|
||||
H2OFe-5_75.inp 2 1.0E-14 -0.464085736111E+01
|
||||
# test energy_force runtime
|
||||
acn-2.inp 0
|
||||
H2OFe-5_75-2.inp 0
|
||||
I3.inp 2
|
||||
I3.inp 2 1.0E-14 0.130398739829E+02
|
||||
#TIP4P
|
||||
water_tip4p.inp 2
|
||||
water_tip4p.inp 2 1.0E-14 -0.111390529409E-01
|
||||
|
|
|
|||
|
|
@ -1,41 +1,41 @@
|
|||
#free energy calculation
|
||||
NaCl_fe.inp 2
|
||||
NaCl_fe.inp 2 1.0E-14 0.127003379061E+01
|
||||
# new constraints distance_difference
|
||||
water_3_ddist.inp 2
|
||||
water_3_ddist.inp 2 1.0E-14 0.124331490580E-01
|
||||
# distributed grid for spme/pme
|
||||
JAC_distr.inp 2
|
||||
H2O-32_PME_distr.inp 2
|
||||
H2O-32_PME_distr.inp 2 1.0E-14 -0.611544181350E+00
|
||||
# Central Force Water test (Nir)
|
||||
cf_genpot.inp 2
|
||||
cf_genpot.inp 2 1.0E-14 -0.437747928494E+00
|
||||
# Tersoff potential test
|
||||
Si_tersoff_rcut.inp 2
|
||||
Si_tersoff.inp 2
|
||||
Si_tersoff_2.inp 2
|
||||
Si_tersoff_3.inp 2
|
||||
C_tersoff.inp 2
|
||||
Si_tersoff_rcut.inp 2 1.0E-14 -0.441068723056E+01
|
||||
Si_tersoff.inp 2 1.0E-14 -0.441068723056E+01
|
||||
Si_tersoff_2.inp 2 1.0E-14 -0.168775130786E+01
|
||||
Si_tersoff_3.inp 2 1.0E-14 -0.759727944846E+01
|
||||
C_tersoff.inp 2 1.0E-14 -0.971545611681E+02
|
||||
# New grouping colvar
|
||||
ethene_colv1_g.inp 2 8e-10
|
||||
ethene_colv2_g.inp 2 5e-11
|
||||
nh3-meta-1_g.inp 2
|
||||
water_3_ddist_g.inp 2
|
||||
water_3_dist_g.inp 2
|
||||
water_3_dist_centers.inp 2
|
||||
water_3_dist_centers2.inp 2
|
||||
water_3_dist_centers3.inp 2
|
||||
nh3-meta-1_g.inp 2 1.0E-14 0.110355972496E+00
|
||||
water_3_ddist_g.inp 2 1.0E-14 0.124331490580E-01
|
||||
water_3_dist_g.inp 2 1.0E-14 -0.146090953012E-03
|
||||
water_3_dist_centers.inp 2 1.0E-14 0.123695356882E-03
|
||||
water_3_dist_centers2.inp 2 1.0E-14 0.111776817045E-02
|
||||
water_3_dist_centers3.inp 2 1.0E-14 0.396688628991E-02
|
||||
# more on pbc
|
||||
cubane_15.inp 7
|
||||
cubane_0.inp 7
|
||||
cubane_15.inp 7 1.0E-14 0.1143720633
|
||||
cubane_0.inp 7 1.0E-14 0.1143720633
|
||||
#fist debug run
|
||||
cf_genpot_debug.inp 0
|
||||
# buck-morse potential
|
||||
uo2_buckmorse_nve.inp 2
|
||||
uo2_buckmorse_nve.inp 2 1.0E-14 -0.507683890563E+02
|
||||
# colvar dist xyz component test
|
||||
water_3_dist_xyz.inp 2
|
||||
argon_ext.inp 2
|
||||
water_3_dist_xyz.inp 2 1.0E-14 0.367836190353E-03
|
||||
argon_ext.inp 2 1.0E-14 0.184419373617E-01
|
||||
#external potential on a selected list of atoms
|
||||
extern_pot-test-01.inp 2
|
||||
extern_pot-test-02.inp 2
|
||||
extern_pot-test-03.inp 2
|
||||
extern_pot-test-01.inp 2 1.0E-14 -0.237349831229E+01
|
||||
extern_pot-test-02.inp 2 1.0E-14 -0.237349831229E+01
|
||||
extern_pot-test-03.inp 2 1.0E-14 -0.237349831229E+01
|
||||
#Siepmann-Sprik potential test
|
||||
siepmann_sprik_top.inp 2
|
||||
siepmann_sprik_fcc.inp 2
|
||||
siepmann_sprik_top.inp 2 1.0E-14 -0.138487875314E-01
|
||||
siepmann_sprik_fcc.inp 2 1.0E-14 -0.561022623398E-02
|
||||
|
|
|
|||
|
|
@ -1,56 +1,56 @@
|
|||
# Shell model NVE
|
||||
uo2_shell_nve.inp 2
|
||||
uo2_shell_nve_r.inp 2
|
||||
uo2_shell_nve.inp 2 1.0E-14 -0.118520798627E+03
|
||||
uo2_shell_nve_r.inp 2 1.0E-14 -0.118527186788E+03
|
||||
# Shell model NVT
|
||||
uo2_shell_nvt.inp 2
|
||||
uo2_shell_nvt_res.inp 2
|
||||
uo2_shell_nvt_res_2.inp 2
|
||||
uo2_shell_nvt.inp 2 1.0E-14 -0.118491617892E+03
|
||||
uo2_shell_nvt_res.inp 2 1.0E-14 -0.118452233677E+03
|
||||
uo2_shell_nvt_res_2.inp 2 1.0E-14 -0.118456366184E+03
|
||||
# Shell model NPT
|
||||
uo2_shell_npti_b.inp 2
|
||||
uo2_shell_npti.inp 2
|
||||
uo2_shell_npt300.inp 2
|
||||
uo2_shell_npt_msd.inp 2
|
||||
uo2_nvt-1.inp 2
|
||||
uo2_nvt.inp 2
|
||||
uo2_nvt_0.inp 2
|
||||
uo2_nvt_1.inp 2
|
||||
uo2_nvt_2.inp 2
|
||||
uo2_nvt_3.inp 2
|
||||
uo2_nvt_4.inp 2
|
||||
uo2_shell_nvt_shnose.inp 2
|
||||
uo2_shell_nvt_shnose_r.inp 2
|
||||
uo2_shell_nvt_shnose_b.inp 2
|
||||
uo2_shell_nvt_shnose_c.inp 2
|
||||
uo2_shell_nvt_shnosemass.inp 2
|
||||
uo2_shell_nvt_shnosemass_r.inp 2
|
||||
uo2_shell_nve_shnose.inp 2
|
||||
uo2_shell_npti_b.inp 2 1.0E-14 -0.118474601750E+03
|
||||
uo2_shell_npti.inp 2 1.0E-14 -0.118479980258E+03
|
||||
uo2_shell_npt300.inp 2 1.0E-14 -0.118480543474E+03
|
||||
uo2_shell_npt_msd.inp 2 1.0E-14 -0.118500766505E+03
|
||||
uo2_nvt-1.inp 2 1.0E-14 -0.148187064345E+02
|
||||
uo2_nvt.inp 2 1.0E-14 -0.148123953364E+02
|
||||
uo2_nvt_0.inp 2 1.0E-14 -0.400382176035E+00
|
||||
uo2_nvt_1.inp 2 1.0E-14 -0.709095213213E+01
|
||||
uo2_nvt_2.inp 2 1.0E-14 -0.708697516574E+01
|
||||
uo2_nvt_3.inp 2 1.0E-14 -0.707933127356E+01
|
||||
uo2_nvt_4.inp 2 1.0E-14 -0.708325654905E+01
|
||||
uo2_shell_nvt_shnose.inp 2 1.0E-14 -0.118490839488E+03
|
||||
uo2_shell_nvt_shnose_r.inp 2 1.0E-14 -0.118456979583E+03
|
||||
uo2_shell_nvt_shnose_b.inp 2 1.0E-14 -0.118480159371E+03
|
||||
uo2_shell_nvt_shnose_c.inp 2 1.0E-14 -0.118482609833E+03
|
||||
uo2_shell_nvt_shnosemass.inp 2 1.0E-14 -0.118480159371E+03
|
||||
uo2_shell_nvt_shnosemass_r.inp 2 1.0E-14 -0.118439337147E+03
|
||||
uo2_shell_nve_shnose.inp 2 1.0E-14 -0.118486599707E+03
|
||||
# Temperature_per kind
|
||||
uo2_shell_nvt_tkind.inp 2
|
||||
uo2_shell_nvt_tkind_1.inp 2
|
||||
uo2_shell_nvt_tkind.inp 2 1.0E-14 -0.118491617892E+03
|
||||
uo2_shell_nvt_tkind_1.inp 2 1.0E-14 -0.118491617892E+03
|
||||
# CSVR Thermostat
|
||||
uo2_shell_nvt_shCSVR.inp 2
|
||||
uo2_shell_nvt_shCSVR_NOSE.inp 2
|
||||
uo2_shell_nvt_shCSVR_R.inp 2
|
||||
uo2_shell_nvt_shCSVR.inp 2 1.0E-14 -0.118475372005E+03
|
||||
uo2_shell_nvt_shCSVR_NOSE.inp 2 1.0E-14 -0.118490839488E+03
|
||||
uo2_shell_nvt_shCSVR_R.inp 2 1.0E-14 -0.118434129293E+03
|
||||
#npe ensemble
|
||||
uo2_shell_npe_1.inp 2
|
||||
uo2_shell_npe_2.inp 2
|
||||
uo2_shell_npe_2res.inp 2
|
||||
uo2_shell_npe_3.inp 2
|
||||
uo2_shell_npe_4.inp 2
|
||||
uo2_shell_npe_5.inp 2
|
||||
uo2_shell_npe_6.inp 2
|
||||
uo2_shell_npe_1.inp 2 1.0E-14 -0.118520483143E+03
|
||||
uo2_shell_npe_2.inp 2 1.0E-14 -0.118483192177E+03
|
||||
uo2_shell_npe_2res.inp 2 1.0E-14 -0.118447611436E+03
|
||||
uo2_shell_npe_3.inp 2 1.0E-14 -0.118512674801E+03
|
||||
uo2_shell_npe_4.inp 2 1.0E-14 -0.118512945670E+03
|
||||
uo2_shell_npe_5.inp 2 1.0E-14 -0.118481755547E+03
|
||||
uo2_shell_npe_6.inp 2 1.0E-14 -0.118483273824E+03
|
||||
#Variable time step
|
||||
uo2_shell_nve_vdt.inp 2
|
||||
uo2_shell_nve_vdt_r.inp 2
|
||||
uo2_shell_npt_vdt.inp 2
|
||||
uo2_shell_npt_vdt_2.inp 2
|
||||
uo2_shell_nve_vdt.inp 2 1.0E-14 -0.118528714746E+03
|
||||
uo2_shell_nve_vdt_r.inp 2 1.0E-14 -0.118525319398E+03
|
||||
uo2_shell_npt_vdt.inp 2 1.0E-14 -0.118264970082E+03
|
||||
uo2_shell_npt_vdt_2.inp 2 1.0E-14 -0.117998080269E+03
|
||||
#Check on shell-core distance
|
||||
uo2_shell_nve_dsc.inp 2
|
||||
uo2_shell_npt_dsc.inp 2
|
||||
uo2_shell_nve_dsc.inp 2 1.0E-14 -0.117674397581E+03
|
||||
uo2_shell_npt_dsc.inp 2 1.0E-14 -0.118068236454E+03
|
||||
#ZBL repulsive term for core-core and shell-core interactions
|
||||
uo2_shell_nve_zbl.inp 2
|
||||
uo2_shell_nve_zbl.inp 2 1.0E-14 -0.118482304333E+03
|
||||
# thermal regions
|
||||
uo2_shell_nve_cascade.inp 2
|
||||
uo2_shell_nve_cascade.inp 2 1.0E-14 -0.118497693908E+03
|
||||
# Geometry optimisation for core-shell model
|
||||
UO2-4x4x4-core-forces.inp 43
|
||||
UO2-4x4x4-core-shell-debug.inp 42 1e+00
|
||||
|
|
@ -58,11 +58,11 @@ UO2-4x4x4-shell-forces.inp 44
|
|||
# Automatic fitting of the BUCK4RANGES polynomials
|
||||
UO2-4x4x4-autofit.inp 11 1E-12
|
||||
# Connectivity user
|
||||
UO2-2x2x2-conn_user.inp 47
|
||||
UO2-2x2x2-conn_user_nvt.inp 2
|
||||
UO2-2x2x2-conn_user.inp 47 1.0E-14 1
|
||||
UO2-2x2x2-conn_user_nvt.inp 2 1.0E-14 -0.774510363915E+02
|
||||
# Read CP2K COORD section from an external file, optionally disable all exclusion lists
|
||||
UO2-2x2x2-coord-0.inp 11
|
||||
UO2-2x2x2-coord-1.inp 11
|
||||
UO2-2x2x2-coord-2.inp 11
|
||||
UO2-2x2x2-coord-2.inp 11 1.0E-14 -77.461096471996385
|
||||
UO2-2x2x2-coord-3.inp 11
|
||||
UO2-2x2x2-coord-scaled-1.inp 11 4e-14
|
||||
|
|
|
|||
|
|
@ -1,69 +1,69 @@
|
|||
UO2-2x2x2-coord-scaled-2.inp 11
|
||||
UO2-2x2x2-coord-scaled-2.inp 11 1.0E-14 -77.461096482420359
|
||||
UO2-2x2x2-coord-scaled-3.inp 11 3e-14
|
||||
# Binary restart file
|
||||
UO2-2x2x2-binary_restart-1.inp 11
|
||||
UO2-2x2x2-binary_restart-2.inp 11
|
||||
UO2-2x2x2-binary_restart-3.inp 11
|
||||
UO2-2x2x2-binary_restart-4.inp 11
|
||||
UO2-2x2x2-binary_restart-cs-1.inp 11
|
||||
UO2-2x2x2-binary_restart-cs-2.inp 11
|
||||
UO2-2x2x2-binary_restart-cs-3.inp 11
|
||||
UO2-2x2x2-binary_restart-cs-4.inp 11
|
||||
UO2-2x2x2-binary_restart-scaled-1.inp 11
|
||||
UO2-2x2x2-binary_restart-scaled-2.inp 11
|
||||
UO2-2x2x2-binary_restart-scaled-3.inp 11
|
||||
UO2-2x2x2-binary_restart-scaled-4.inp 11
|
||||
UO2-2x2x2-binary_restart-cs-scaled-1.inp 11
|
||||
UO2-2x2x2-binary_restart-cs-scaled-2.inp 11
|
||||
UO2-2x2x2-binary_restart-cs-scaled-3.inp 11
|
||||
UO2-2x2x2-binary_restart-cs-scaled-4.inp 11
|
||||
UO2-2x2x2-binary_restart-1.inp 11 1.0E-14 -77.451036391549238
|
||||
UO2-2x2x2-binary_restart-2.inp 11 1.0E-14 -77.426819124310725
|
||||
UO2-2x2x2-binary_restart-3.inp 11 1.0E-14 -77.401272663672373
|
||||
UO2-2x2x2-binary_restart-4.inp 11 1.0E-14 -77.384190547741795
|
||||
UO2-2x2x2-binary_restart-cs-1.inp 11 1.0E-14 -118.496049328333186
|
||||
UO2-2x2x2-binary_restart-cs-2.inp 11 1.0E-14 -118.466826928839851
|
||||
UO2-2x2x2-binary_restart-cs-3.inp 11 1.0E-14 -118.436664461699593
|
||||
UO2-2x2x2-binary_restart-cs-4.inp 11 1.0E-14 -118.419916184934948
|
||||
UO2-2x2x2-binary_restart-scaled-1.inp 11 1.0E-14 -77.451036422535751
|
||||
UO2-2x2x2-binary_restart-scaled-2.inp 11 1.0E-14 -77.426818554410275
|
||||
UO2-2x2x2-binary_restart-scaled-3.inp 11 1.0E-14 -77.401271299843842
|
||||
UO2-2x2x2-binary_restart-scaled-4.inp 11 1.0E-14 -77.384189078997920
|
||||
UO2-2x2x2-binary_restart-cs-scaled-1.inp 11 1.0E-14 -118.496049653055763
|
||||
UO2-2x2x2-binary_restart-cs-scaled-2.inp 11 1.0E-14 -118.466826735735538
|
||||
UO2-2x2x2-binary_restart-cs-scaled-3.inp 11 1.0E-14 -118.436663515106090
|
||||
UO2-2x2x2-binary_restart-cs-scaled-4.inp 11 1.0E-14 -118.419914424522517
|
||||
# Switch from ASCII to binary restart file
|
||||
UO2-switch2binary_restart-1.inp 11
|
||||
UO2-switch2binary_restart-2.inp 11
|
||||
UO2-switch2binary_restart-3.inp 11
|
||||
UO2-switch2binary_restart-1.inp 11 1.0E-14 -77.426302152735047
|
||||
UO2-switch2binary_restart-2.inp 11 1.0E-14 -77.379440574247923
|
||||
UO2-switch2binary_restart-3.inp 11 1.0E-14 -77.372160495540030
|
||||
# Binary restart for shell thermostats
|
||||
UO2-2x2x2-binary_restart-cs-5.inp 11 9e-10
|
||||
UO2-2x2x2-binary_restart-cs-6.inp 11 1e-09
|
||||
UO2-2x2x2-binary_restart-cs-7.inp 11 3e-10
|
||||
UO2-2x2x2-binary_restart-cs-8.inp 11 5e-09
|
||||
# Non-harmonic core-shell spring potential
|
||||
UO2-2x2x2-non-harm-cs.inp 11
|
||||
UO2-2x2x2-non-harm-cs.inp 11 1.0E-14 -118.471207246616927
|
||||
# GENPOT: Enable units for parameter values
|
||||
UO2-2x2x2-genpot_units.inp 11
|
||||
UO2-2x2x2-genpot_units.inp 11 1.0E-14 -77.461096432231159
|
||||
# Switch ensemble with binary restart file
|
||||
UO2-2x2x2-binary_restart-npt-nve-1.inp 11
|
||||
UO2-2x2x2-binary_restart-npt-nve-2.inp 11
|
||||
UO2-2x2x2-binary_restart-npt-nve-cs-1.inp 11
|
||||
UO2-2x2x2-binary_restart-npt-nve-1.inp 11 1.0E-14 -77.447361627232752
|
||||
UO2-2x2x2-binary_restart-npt-nve-2.inp 11 1.0E-14 -77.423550550309457
|
||||
UO2-2x2x2-binary_restart-npt-nve-cs-1.inp 11 1.0E-14 -118.496676418722132
|
||||
UO2-2x2x2-binary_restart-npt-nve-cs-2.inp 11
|
||||
UO2-2x2x2-binary_restart-nve-npt-1.inp 11
|
||||
UO2-2x2x2-binary_restart-nve-npt-2.inp 11
|
||||
UO2-2x2x2-binary_restart-nve-npt-cs-1.inp 11
|
||||
UO2-2x2x2-binary_restart-nve-npt-cs-2.inp 11
|
||||
UO2-2x2x2-binary_restart-nve-npt-1.inp 11 1.0E-14 -77.451043466455289
|
||||
UO2-2x2x2-binary_restart-nve-npt-2.inp 11 1.0E-14 -77.422933585101291
|
||||
UO2-2x2x2-binary_restart-nve-npt-cs-1.inp 11 1.0E-14 -118.508379553618425
|
||||
UO2-2x2x2-binary_restart-nve-npt-cs-2.inp 11 1.0E-14 -118.506726020459837
|
||||
# Cascade section
|
||||
UO2-2x2x2-cascade-1.inp 11 2e-13
|
||||
# Enable binary restart with core-shell potential from a non-core-shell potential and vice versa
|
||||
UO2-2x2x2-nocs2cs-nve-1.inp 11
|
||||
UO2-2x2x2-nocs2cs-nve-2.inp 11
|
||||
UO2-2x2x2-nocs2cs-nve-3.inp 11
|
||||
UO2-2x2x2-nocs2cs-nvt-1.inp 11
|
||||
UO2-2x2x2-nocs2cs-nvt-2.inp 11
|
||||
UO2-2x2x2-nocs2cs-nvt-3.inp 11
|
||||
UO2-2x2x2-nocs2cs-npt-1.inp 11
|
||||
UO2-2x2x2-nocs2cs-npt-2.inp 11
|
||||
UO2-2x2x2-nocs2cs-npt-3.inp 11
|
||||
UO2-2x2x2-nocs2cs-nvt2nve-1.inp 11
|
||||
UO2-2x2x2-nocs2cs-nvt2nve-2.inp 11
|
||||
UO2-2x2x2-nocs2cs-nvt2nve-3.inp 11
|
||||
UO2-2x2x2-nocs2cs-nve-1.inp 11 1.0E-14 -77.451043466455289
|
||||
UO2-2x2x2-nocs2cs-nve-2.inp 11 1.0E-14 -118.461799043114780
|
||||
UO2-2x2x2-nocs2cs-nve-3.inp 11 1.0E-14 -77.400354384089582
|
||||
UO2-2x2x2-nocs2cs-nvt-1.inp 11 1.0E-14 -77.451036391549238
|
||||
UO2-2x2x2-nocs2cs-nvt-2.inp 11 1.0E-14 -118.463066793266336
|
||||
UO2-2x2x2-nocs2cs-nvt-3.inp 11 1.0E-14 -77.402157165972909
|
||||
UO2-2x2x2-nocs2cs-npt-1.inp 11 1.0E-14 -77.447361627232752
|
||||
UO2-2x2x2-nocs2cs-npt-2.inp 11 1.0E-14 -118.468476040377197
|
||||
UO2-2x2x2-nocs2cs-npt-3.inp 11 1.0E-14 -77.400614122543701
|
||||
UO2-2x2x2-nocs2cs-nvt2nve-1.inp 11 1.0E-14 -77.451036391549238
|
||||
UO2-2x2x2-nocs2cs-nvt2nve-2.inp 11 1.0E-14 -118.463067373915493
|
||||
UO2-2x2x2-nocs2cs-nvt2nve-3.inp 11 1.0E-14 -77.402162598499288
|
||||
# Fix (BFGS) geometry optimisation for shell models
|
||||
UO2-2x2x2-geo_opt-bfgs.inp 11
|
||||
UO2-2x2x2-geo_opt-cg.inp 11 1E-13
|
||||
UO2-2x2x2-geo_opt-cg.inp 11 1E-13 -77.448416774069074
|
||||
UO2-2x2x2-geo_opt-lbfgs.inp 11
|
||||
UO2-2x2x2-cs-geo_opt-bfgs.inp 11 2e-14
|
||||
UO2-2x2x2-cs-geo_opt-cg.inp 11 1e-11
|
||||
UO2-2x2x2-cs-geo_opt-lbfgs.inp 11 3e-14
|
||||
UO2-2x2x2-cs-geo_opt-cg.inp 11 1e-11 -118.530158827850585
|
||||
UO2-2x2x2-cs-geo_opt-lbfgs.inp 11 3e-14 -118.530158827854791
|
||||
# Enable fixed atom constraint for core-shell models
|
||||
UO2-4x4x4-fixd.inp 11 9e-14
|
||||
UO2-4x4x4-cs-fixd.inp 43
|
||||
UO2-4x4x4-cs-fixd-restart.inp 44
|
||||
UO2-4x4x4-cs-fixd-nvt.inp 54
|
||||
UO2-4x4x4-cs-fixd-npt.inp 54
|
||||
UO2-4x4x4-fixd.inp 11 9e-14 -619.588154772236749
|
||||
UO2-4x4x4-cs-fixd.inp 43 1.0E-14 0.008410
|
||||
UO2-4x4x4-cs-fixd-restart.inp 44 1.0E-14 0.017655
|
||||
UO2-4x4x4-cs-fixd-nvt.inp 54 1.0E-14 0.041076
|
||||
UO2-4x4x4-cs-fixd-npt.inp 54 1.0E-14 0.021386
|
||||
|
|
|
|||
|
|
@ -1,8 +1,8 @@
|
|||
# GROMOS TOPOLOGY AND CONNECTIVITY TESTS
|
||||
G87.inp 2
|
||||
G87_2.inp 2
|
||||
G96.inp 2
|
||||
G96_ei_scale.inp 2
|
||||
G87.inp 2 1.0E-14 -0.145433971013E+01
|
||||
G87_2.inp 2 1.0E-14 -0.145433971013E+01
|
||||
G96.inp 2 1.0E-14 -0.136974966200E+01
|
||||
G96_ei_scale.inp 2 1.0E-14 -0.145768067252E+01
|
||||
water.inp 2 9e-12
|
||||
water_vel.inp 2 6e-12
|
||||
water_2.inp 2
|
||||
water_2.inp 2 1.0E-14 0.210987116850E-02
|
||||
|
|
|
|||
|
|
@ -1,14 +1,14 @@
|
|||
# CSVR thermostat
|
||||
H2O-32_NVT_CSVR_globF.inp 2
|
||||
H2O-32_NVT_CSVR_glob.inp 2
|
||||
H2O-32_NVT_CSVR_globR.inp 2
|
||||
H2O-32_NVT_CSVR_massF.inp 2
|
||||
H2O-32_NVT_CSVR_mass.inp 2
|
||||
H2O-32_NVT_CSVR_massR.inp 2
|
||||
H2O-32_NVT_CSVR_molF.inp 2
|
||||
H2O-32_NVT_CSVR_mol.inp 2
|
||||
H2O-32_NVT_CSVR_molR.inp 2
|
||||
H2O-32_NPT_CVSR.inp 2
|
||||
H2O-32_NPT_CVSR_R.inp 2
|
||||
H2O-32_NPT_CVSR_NOSE.inp 2
|
||||
H2O-32_NPT_CVSR_NOSE_R.inp 2
|
||||
H2O-32_NVT_CSVR_globF.inp 2 1.0E-14 -0.594494369558E+00
|
||||
H2O-32_NVT_CSVR_glob.inp 2 1.0E-14 -0.606158760439E+00
|
||||
H2O-32_NVT_CSVR_globR.inp 2 1.0E-14 -0.594494370364E+00
|
||||
H2O-32_NVT_CSVR_massF.inp 2 1.0E-14 -0.403115665698E+00
|
||||
H2O-32_NVT_CSVR_mass.inp 2 1.0E-14 -0.441280362084E+00
|
||||
H2O-32_NVT_CSVR_massR.inp 2 1.0E-14 -0.403115665698E+00
|
||||
H2O-32_NVT_CSVR_molF.inp 2 1.0E-14 -0.606477300601E+00
|
||||
H2O-32_NVT_CSVR_mol.inp 2 1.0E-14 -0.608903932690E+00
|
||||
H2O-32_NVT_CSVR_molR.inp 2 1.0E-14 -0.606477301121E+00
|
||||
H2O-32_NPT_CVSR.inp 2 1.0E-14 -0.599486060226E+00
|
||||
H2O-32_NPT_CVSR_R.inp 2 1.0E-14 -0.603458129778E+00
|
||||
H2O-32_NPT_CVSR_NOSE.inp 2 1.0E-14 -0.598703932963E+00
|
||||
H2O-32_NPT_CVSR_NOSE_R.inp 2 1.0E-14 -0.609158139561E+00
|
||||
|
|
|
|||
|
|
@ -4,67 +4,67 @@
|
|||
# 1 compares the last total energy in the file
|
||||
# for details see cp2k/tools/do_regtest
|
||||
#
|
||||
ethanol_both_rcut10.0_e1-1_v1-1___G.inp 11
|
||||
ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp 11
|
||||
ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp 11
|
||||
ethanol_both_rcut10.0_e1-1_v1-1__SG.inp 11
|
||||
ethanol_both_rcut10.0_e1-1_v1-2___G.inp 11
|
||||
ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp 11
|
||||
ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp 11
|
||||
ethanol_both_rcut10.0_e1-1_v1-2__SG.inp 11
|
||||
ethanol_both_rcut10.0_e1-1_v1-3___G.inp 11
|
||||
ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp 11
|
||||
ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp 11
|
||||
ethanol_both_rcut10.0_e1-1_v1-3__SG.inp 11
|
||||
ethanol_both_rcut10.0_e1-1_v1-4___G.inp 11
|
||||
ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp 11
|
||||
ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp 11
|
||||
ethanol_both_rcut10.0_e1-1_v1-4__SG.inp 11
|
||||
ethanol_both_rcut10.0_e1-2_v1-1___G.inp 11
|
||||
ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp 11
|
||||
ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp 11
|
||||
ethanol_both_rcut10.0_e1-2_v1-1__SG.inp 11
|
||||
ethanol_both_rcut10.0_e1-2_v1-2___G.inp 11
|
||||
ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp 11
|
||||
ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp 11
|
||||
ethanol_both_rcut10.0_e1-2_v1-2__SG.inp 11
|
||||
ethanol_both_rcut10.0_e1-2_v1-3___G.inp 11
|
||||
ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp 11
|
||||
ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp 11
|
||||
ethanol_both_rcut10.0_e1-2_v1-3__SG.inp 11
|
||||
ethanol_both_rcut10.0_e1-2_v1-4___G.inp 11
|
||||
ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp 11
|
||||
ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp 11
|
||||
ethanol_both_rcut10.0_e1-2_v1-4__SG.inp 11
|
||||
ethanol_both_rcut10.0_e1-3_v1-1___G.inp 11
|
||||
ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp 11
|
||||
ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp 11
|
||||
ethanol_both_rcut10.0_e1-3_v1-1__SG.inp 11
|
||||
ethanol_both_rcut10.0_e1-3_v1-2___G.inp 11
|
||||
ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp 11
|
||||
ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp 11
|
||||
ethanol_both_rcut10.0_e1-3_v1-2__SG.inp 11
|
||||
ethanol_both_rcut10.0_e1-3_v1-3___G.inp 11
|
||||
ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp 11
|
||||
ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp 11
|
||||
ethanol_both_rcut10.0_e1-3_v1-3__SG.inp 11
|
||||
ethanol_both_rcut10.0_e1-3_v1-4___G.inp 11
|
||||
ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp 11
|
||||
ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp 11 3e-12
|
||||
ethanol_both_rcut10.0_e1-3_v1-4__SG.inp 11
|
||||
ethanol_both_rcut10.0_e1-4_v1-1___G.inp 11
|
||||
ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp 11
|
||||
ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp 11
|
||||
ethanol_both_rcut10.0_e1-4_v1-1__SG.inp 11
|
||||
ethanol_both_rcut10.0_e1-4_v1-2___G.inp 11
|
||||
ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 11
|
||||
ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp 11
|
||||
ethanol_both_rcut10.0_e1-4_v1-2__SG.inp 11
|
||||
ethanol_both_rcut10.0_e1-4_v1-3___G.inp 11
|
||||
ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 11
|
||||
ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 11
|
||||
ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 11
|
||||
ethanol_both_rcut10.0_e1-4_v1-4___G.inp 11
|
||||
ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 11
|
||||
ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 11
|
||||
ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 11
|
||||
ethanol_both_rcut10.0_e1-1_v1-1___G.inp 11 1.0E-14 -0.063879789065085
|
||||
ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp 11 1.0E-14 -0.047447252649433
|
||||
ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp 11 1.0E-14 -0.041088956064663
|
||||
ethanol_both_rcut10.0_e1-1_v1-1__SG.inp 11 1.0E-14 -0.057521492659697
|
||||
ethanol_both_rcut10.0_e1-1_v1-2___G.inp 11 1.0E-14 -0.048573877255555
|
||||
ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp 11 1.0E-14 -0.032141340839903
|
||||
ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp 11 1.0E-14 -0.025787659679435
|
||||
ethanol_both_rcut10.0_e1-1_v1-2__SG.inp 11 1.0E-14 -0.042220196274469
|
||||
ethanol_both_rcut10.0_e1-1_v1-3___G.inp 11 1.0E-14 -0.045925226164509
|
||||
ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp 11 1.0E-14 -0.029492689748857
|
||||
ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp 11 1.0E-14 -0.023142340851516
|
||||
ethanol_both_rcut10.0_e1-1_v1-3__SG.inp 11 1.0E-14 -0.039574877446549
|
||||
ethanol_both_rcut10.0_e1-1_v1-4___G.inp 11 1.0E-14 -0.045839090467255
|
||||
ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp 11 1.0E-14 -0.029406554051603
|
||||
ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp 11 1.0E-14 -0.023056350669822
|
||||
ethanol_both_rcut10.0_e1-1_v1-4__SG.inp 11 1.0E-14 -0.039488887264855
|
||||
ethanol_both_rcut10.0_e1-2_v1-1___G.inp 11 1.0E-14 -0.035821910024322
|
||||
ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp 11 1.0E-14 -0.031582460516117
|
||||
ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp 11 1.0E-14 -0.027340872855647
|
||||
ethanol_both_rcut10.0_e1-2_v1-1__SG.inp 11 1.0E-14 -0.031580322453294
|
||||
ethanol_both_rcut10.0_e1-2_v1-2___G.inp 11 1.0E-14 -0.020515998214792
|
||||
ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp 11 1.0E-14 -0.016276548706587
|
||||
ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp 11 1.0E-14 -0.012039576470418
|
||||
ethanol_both_rcut10.0_e1-2_v1-2__SG.inp 11 1.0E-14 -0.016279026068066
|
||||
ethanol_both_rcut10.0_e1-2_v1-3___G.inp 11 1.0E-14 -0.017867347123746
|
||||
ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp 11 1.0E-14 -0.013627897615541
|
||||
ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp 11 1.0E-14 -0.009394257642499
|
||||
ethanol_both_rcut10.0_e1-2_v1-3__SG.inp 11 1.0E-14 -0.013633707240146
|
||||
ethanol_both_rcut10.0_e1-2_v1-4___G.inp 11 1.0E-14 -0.017781211426492
|
||||
ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp 11 1.0E-14 -0.013541761918287
|
||||
ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp 11 1.0E-14 -0.009308267460805
|
||||
ethanol_both_rcut10.0_e1-2_v1-4__SG.inp 11 1.0E-14 -0.013547717058452
|
||||
ethanol_both_rcut10.0_e1-3_v1-1___G.inp 11 1.0E-14 -0.021292989615903
|
||||
ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp 11 1.0E-14 -0.019827415407600
|
||||
ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp 11 1.0E-14 -0.018760891088475
|
||||
ethanol_both_rcut10.0_e1-3_v1-1__SG.inp 11 1.0E-14 -0.020226465296415
|
||||
ethanol_both_rcut10.0_e1-3_v1-2___G.inp 11 1.0E-14 -0.005987077806373
|
||||
ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp 11 1.0E-14 -0.004521503598070
|
||||
ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp 11 1.0E-14 -0.003459594703247
|
||||
ethanol_both_rcut10.0_e1-3_v1-2__SG.inp 11 1.0E-14 -0.004925168911187
|
||||
ethanol_both_rcut10.0_e1-3_v1-3___G.inp 11 1.0E-14 -0.003338426715327
|
||||
ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp 11 1.0E-14 -0.001872852507024
|
||||
ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp 11 1.0E-14 -0.000814275875328
|
||||
ethanol_both_rcut10.0_e1-3_v1-3__SG.inp 11 1.0E-14 -0.002279850083268
|
||||
ethanol_both_rcut10.0_e1-3_v1-4___G.inp 11 1.0E-14 -0.003252291018073
|
||||
ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp 11 1.0E-14 -0.001786716809771
|
||||
ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp 11 3e-12 -0.000728285693633
|
||||
ethanol_both_rcut10.0_e1-3_v1-4__SG.inp 11 1.0E-14 -0.002193859901574
|
||||
ethanol_both_rcut10.0_e1-4_v1-1___G.inp 11 1.0E-14 -0.013785969306490
|
||||
ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp 11 1.0E-14 -0.013785969306494
|
||||
ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp 11 1.0E-14 -0.015365331029956
|
||||
ethanol_both_rcut10.0_e1-4_v1-1__SG.inp 11 1.0E-14 -0.015365331029952
|
||||
ethanol_both_rcut10.0_e1-4_v1-2___G.inp 11 1.0E-14 0.001519942503040
|
||||
ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 11 1.0E-14 0.001519942503036
|
||||
ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp 11 1.0E-14 -0.000064034644727
|
||||
ethanol_both_rcut10.0_e1-4_v1-2__SG.inp 11 1.0E-14 -0.000064034644724
|
||||
ethanol_both_rcut10.0_e1-4_v1-3___G.inp 11 1.0E-14 0.004168593594086
|
||||
ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 11 1.0E-14 0.004168593594083
|
||||
ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 11 1.0E-14 0.002581284183192
|
||||
ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 11 1.0E-14 0.002581284183195
|
||||
ethanol_both_rcut10.0_e1-4_v1-4___G.inp 11 1.0E-14 0.004254729291340
|
||||
ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 11 1.0E-14 0.004254729291336
|
||||
ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 11 1.0E-14 0.002667274364886
|
||||
ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 11 1.0E-14 0.002667274364889
|
||||
|
|
|
|||
|
|
@ -4,67 +4,67 @@
|
|||
# 1 compares the last total energy in the file
|
||||
# for details see cp2k/tools/do_regtest
|
||||
#
|
||||
ethanol_both_rcut10.0_e1-1_v1-1___R.inp 11 3e-14
|
||||
ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp 11 4e-14
|
||||
ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp 11
|
||||
ethanol_both_rcut10.0_e1-1_v1-1__SR.inp 11
|
||||
ethanol_both_rcut10.0_e1-1_v1-2___R.inp 11
|
||||
ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp 11 6e-14
|
||||
ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp 11
|
||||
ethanol_both_rcut10.0_e1-1_v1-2__SR.inp 11
|
||||
ethanol_both_rcut10.0_e1-1_v1-3___R.inp 11
|
||||
ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp 11
|
||||
ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp 11
|
||||
ethanol_both_rcut10.0_e1-1_v1-3__SR.inp 11
|
||||
ethanol_both_rcut10.0_e1-1_v1-4___R.inp 11
|
||||
ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp 11
|
||||
ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp 11
|
||||
ethanol_both_rcut10.0_e1-1_v1-4__SR.inp 11 5e-14
|
||||
ethanol_both_rcut10.0_e1-2_v1-1___R.inp 11
|
||||
ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp 11
|
||||
ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp 11
|
||||
ethanol_both_rcut10.0_e1-2_v1-1__SR.inp 11
|
||||
ethanol_both_rcut10.0_e1-2_v1-2___R.inp 11
|
||||
ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp 11 1e-13
|
||||
ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp 11
|
||||
ethanol_both_rcut10.0_e1-2_v1-2__SR.inp 11
|
||||
ethanol_both_rcut10.0_e1-2_v1-3___R.inp 11
|
||||
ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp 11
|
||||
ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp 11
|
||||
ethanol_both_rcut10.0_e1-2_v1-3__SR.inp 11
|
||||
ethanol_both_rcut10.0_e1-2_v1-4___R.inp 11
|
||||
ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp 11
|
||||
ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp 11
|
||||
ethanol_both_rcut10.0_e1-1_v1-1___R.inp 11 3e-14 -0.067825285296427
|
||||
ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp 11 4e-14 -0.051399456590101
|
||||
ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp 11 1.0E-14 -0.041787424987134
|
||||
ethanol_both_rcut10.0_e1-1_v1-1__SR.inp 11 1.0E-14 -0.058213303930123
|
||||
ethanol_both_rcut10.0_e1-1_v1-2___R.inp 11 1.0E-14 -0.052519373486897
|
||||
ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp 11 6e-14 -0.036093544780570
|
||||
ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp 11 1.0E-14 -0.026486128601906
|
||||
ethanol_both_rcut10.0_e1-1_v1-2__SR.inp 11 1.0E-14 -0.042912007544895
|
||||
ethanol_both_rcut10.0_e1-1_v1-3___R.inp 11 1.0E-14 -0.049870722395851
|
||||
ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp 11 1.0E-14 -0.033444893689524
|
||||
ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp 11 1.0E-14 -0.023840809773987
|
||||
ethanol_both_rcut10.0_e1-1_v1-3__SR.inp 11 1.0E-14 -0.040266688716976
|
||||
ethanol_both_rcut10.0_e1-1_v1-4___R.inp 11 1.0E-14 -0.049784586698598
|
||||
ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp 11 1.0E-14 -0.033358757992271
|
||||
ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp 11 1.0E-14 -0.023754819592293
|
||||
ethanol_both_rcut10.0_e1-1_v1-4__SR.inp 11 5e-14 -0.040180698535282
|
||||
ethanol_both_rcut10.0_e1-2_v1-1___R.inp 11 1.0E-14 -0.039767406255664
|
||||
ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp 11 1.0E-14 -0.035534664456785
|
||||
ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp 11 1.0E-14 -0.028039341778118
|
||||
ethanol_both_rcut10.0_e1-2_v1-1__SR.inp 11 1.0E-14 -0.032272133723720
|
||||
ethanol_both_rcut10.0_e1-2_v1-2___R.inp 11 1.0E-14 -0.024461494446134
|
||||
ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp 11 1e-13 -0.020228752647254
|
||||
ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp 11 1.0E-14 -0.012738045392889
|
||||
ethanol_both_rcut10.0_e1-2_v1-2__SR.inp 11 1.0E-14 -0.016970837338492
|
||||
ethanol_both_rcut10.0_e1-2_v1-3___R.inp 11 1.0E-14 -0.021812843355088
|
||||
ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp 11 1.0E-14 -0.017580101556208
|
||||
ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp 11 1.0E-14 -0.010092726564970
|
||||
ethanol_both_rcut10.0_e1-2_v1-3__SR.inp 11 1.0E-14 -0.014325518510573
|
||||
ethanol_both_rcut10.0_e1-2_v1-4___R.inp 11 1.0E-14 -0.021726707657834
|
||||
ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp 11 1.0E-14 -0.017493965858955
|
||||
ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp 11 1.0E-14 -0.010006736383276
|
||||
ethanol_both_rcut10.0_e1-2_v1-4__SR.inp 11 1E-13
|
||||
ethanol_both_rcut10.0_e1-3_v1-1___R.inp 11
|
||||
ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp 11
|
||||
ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp 11
|
||||
ethanol_both_rcut10.0_e1-3_v1-1__SR.inp 11
|
||||
ethanol_both_rcut10.0_e1-3_v1-2___R.inp 11
|
||||
ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp 11
|
||||
ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp 11
|
||||
ethanol_both_rcut10.0_e1-3_v1-2__SR.inp 11
|
||||
ethanol_both_rcut10.0_e1-3_v1-3___R.inp 11
|
||||
ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp 11
|
||||
ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp 11
|
||||
ethanol_both_rcut10.0_e1-3_v1-3__SR.inp 11
|
||||
ethanol_both_rcut10.0_e1-3_v1-4___R.inp 11
|
||||
ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp 11
|
||||
ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp 11
|
||||
ethanol_both_rcut10.0_e1-3_v1-4__SR.inp 11
|
||||
ethanol_both_rcut10.0_e1-4_v1-1___R.inp 11
|
||||
ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp 11
|
||||
ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp 11
|
||||
ethanol_both_rcut10.0_e1-4_v1-1__SR.inp 11
|
||||
ethanol_both_rcut10.0_e1-4_v1-2___R.inp 11
|
||||
ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp 11
|
||||
ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp 11
|
||||
ethanol_both_rcut10.0_e1-4_v1-2__SR.inp 11
|
||||
ethanol_both_rcut10.0_e1-4_v1-3___R.inp 11 9e-12
|
||||
ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 11
|
||||
ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 11
|
||||
ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 11
|
||||
ethanol_both_rcut10.0_e1-4_v1-4___R.inp 11
|
||||
ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 11
|
||||
ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 11
|
||||
ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 11
|
||||
ethanol_both_rcut10.0_e1-3_v1-1___R.inp 11 1.0E-14 -0.025238485847246
|
||||
ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp 11 1.0E-14 -0.023779619348268
|
||||
ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp 11 1.0E-14 -0.019459360010946
|
||||
ethanol_both_rcut10.0_e1-3_v1-1__SR.inp 11 1.0E-14 -0.020918276566842
|
||||
ethanol_both_rcut10.0_e1-3_v1-2___R.inp 11 1.0E-14 -0.009932574037716
|
||||
ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp 11 1.0E-14 -0.008473707538738
|
||||
ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp 11 1.0E-14 -0.004158063625718
|
||||
ethanol_both_rcut10.0_e1-3_v1-2__SR.inp 11 1.0E-14 -0.005616980181613
|
||||
ethanol_both_rcut10.0_e1-3_v1-3___R.inp 11 1.0E-14 -0.007283922946670
|
||||
ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp 11 1.0E-14 -0.005825056447692
|
||||
ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp 11 1.0E-14 -0.001512744797799
|
||||
ethanol_both_rcut10.0_e1-3_v1-3__SR.inp 11 1.0E-14 -0.002971661353694
|
||||
ethanol_both_rcut10.0_e1-3_v1-4___R.inp 11 1.0E-14 -0.007197787249416
|
||||
ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp 11 1.0E-14 -0.005738920750438
|
||||
ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp 11 1.0E-14 -0.001426754616104
|
||||
ethanol_both_rcut10.0_e1-3_v1-4__SR.inp 11 1.0E-14 -0.002885671172000
|
||||
ethanol_both_rcut10.0_e1-4_v1-1___R.inp 11 1.0E-14 -0.017731465537833
|
||||
ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp 11 1.0E-14 -0.017738173247161
|
||||
ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp 11 1.0E-14 -0.016063799952427
|
||||
ethanol_both_rcut10.0_e1-4_v1-1__SR.inp 11 1.0E-14 -0.016057142300378
|
||||
ethanol_both_rcut10.0_e1-4_v1-2___R.inp 11 1.0E-14 -0.002425553728303
|
||||
ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp 11 1.0E-14 -0.002432261437631
|
||||
ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp 11 1.0E-14 -0.000762503567198
|
||||
ethanol_both_rcut10.0_e1-4_v1-2__SR.inp 11 1.0E-14 -0.000755845915150
|
||||
ethanol_both_rcut10.0_e1-4_v1-3___R.inp 11 9e-12 0.000223097362743
|
||||
ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 11 1.0E-14 0.000216389653415
|
||||
ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 11 1.0E-14 0.001882815260721
|
||||
ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 11 1.0E-14 0.001889472912769
|
||||
ethanol_both_rcut10.0_e1-4_v1-4___R.inp 11 1.0E-14 0.000309233059997
|
||||
ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 11 1.0E-14 0.000302525350669
|
||||
ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 11 1.0E-14 0.001968805442415
|
||||
ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 11 1.0E-14 0.001975463094463
|
||||
|
|
|
|||
|
|
@ -8,29 +8,29 @@
|
|||
# and also of gaussian ions/shells and point shells. the energy
|
||||
# obtained with a python script is included in the first line
|
||||
# of each input
|
||||
gsscs-gsscs.inp 11
|
||||
gss-gsscs.inp 11
|
||||
gss-gss.inp 11
|
||||
gss-pntcs.inp 11
|
||||
pntcs-gsscs.inp 11
|
||||
pntcs-pntcs.inp 11
|
||||
pnt-gsscs.inp 11
|
||||
pnt-gss.inp 11
|
||||
pnt-pntcs.inp 11
|
||||
pnt-pnt.inp 11
|
||||
gsscs-gsscs.inp 11 1.0E-14 -0.157193249321371
|
||||
gss-gsscs.inp 11 1.0E-14 -0.178953914220066
|
||||
gss-gss.inp 11 1.0E-14 -0.141427140569007
|
||||
gss-pntcs.inp 11 1.0E-14 -0.166636417376163
|
||||
pntcs-gsscs.inp 11 1.0E-14 -0.206348926910702
|
||||
pntcs-pntcs.inp 11 1.0E-14 -0.202570939121215
|
||||
pnt-gsscs.inp 11 1.0E-14 -0.213789292944910
|
||||
pnt-gss.inp 11 1.0E-14 -0.191065289715061
|
||||
pnt-pntcs.inp 11 1.0E-14 -0.206857725628395
|
||||
pnt-pnt.inp 11 1.0E-14 -0.205901899421172
|
||||
# manually checked the SR contribution to the electrostatic energy
|
||||
gcd.gcd.inp 11
|
||||
gcd.pcd.inp 11
|
||||
gc_.gcd.inp 11
|
||||
gc_.gq_.inp 11
|
||||
gc_.pcd.inp 11
|
||||
g_d.g_d.inp 11
|
||||
g_d.p_d.inp 11
|
||||
pcd.gcd.inp 11
|
||||
pcd.pcd.inp 11
|
||||
pc_.gcd.inp 11
|
||||
pc_.gq_.inp 11
|
||||
pc_.pcd.inp 11
|
||||
pc_.pq_.inp 11
|
||||
p_d.g_d.inp 11
|
||||
p_d.p_d.inp 11
|
||||
gcd.gcd.inp 11 1.0E-14 -0.237489897094127
|
||||
gcd.pcd.inp 11 1.0E-14 -0.210803365501400
|
||||
gc_.gcd.inp 11 1.0E-14 -0.195304427242750
|
||||
gc_.gq_.inp 11 1.0E-14 -0.240496263356153
|
||||
gc_.pcd.inp 11 1.0E-14 -0.186788602367862
|
||||
g_d.g_d.inp 11 1.0E-14 0.002890736790409
|
||||
g_d.p_d.inp 11 1.0E-14 0.001676117356686
|
||||
pcd.gcd.inp 11 1.0E-14 -0.210803365501400
|
||||
pcd.pcd.inp 11 1.0E-14 -0.247802765044786
|
||||
pc_.gcd.inp 11 1.0E-14 -0.186788602367862
|
||||
pc_.gq_.inp 11 1.0E-14 -0.212546527552354
|
||||
pc_.pcd.inp 11 1.0E-14 -0.190337985083343
|
||||
pc_.pq_.inp 11 1.0E-14 -0.251871329336476
|
||||
p_d.g_d.inp 11 1.0E-14 0.001676117356686
|
||||
p_d.p_d.inp 11 1.0E-14 0.003912081049702
|
||||
|
|
|
|||
|
|
@ -4,41 +4,41 @@
|
|||
# for details see cp2k/tools/do_regtest
|
||||
#
|
||||
# Geometry optimisation
|
||||
geo_opt_bfgs.inp 11
|
||||
geo_opt_cg_2pnt.inp 11 2e-14
|
||||
geo_opt_bfgs.inp 11 1.0E-14 -35.282422070543703
|
||||
geo_opt_cg_2pnt.inp 11 2e-14 -35.282422123859703
|
||||
geo_opt_cg_fit.inp 11
|
||||
geo_opt_cg_gold.inp 11
|
||||
geo_opt_lbfgs.inp 11
|
||||
geo_opt_lbfgs.inp 11 1.0E-14 -35.282422125160856
|
||||
# Direct cell optimisation (combined geometry and cell optimiser)
|
||||
cell_opt_direct_bfgs.inp 11
|
||||
cell_opt_direct_bfgs.inp 11 1.0E-14 -35.644084205321462
|
||||
cell_opt_direct_cg_2pnt.inp 11
|
||||
cell_opt_direct_cg_gold.inp 11 2e-14
|
||||
cell_opt_direct_lbfgs.inp 11 1E-11
|
||||
# Cell optimisation
|
||||
cell_opt_bfgs_geo_opt_bfgs.inp 11
|
||||
cell_opt_bfgs_geo_opt_lbfgs.inp 11 8e-10
|
||||
cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp 11 1e-11
|
||||
cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp 11 1e-11 -35.644084203937524
|
||||
cell_opt_cg_2pnt_geo_opt_lbfgs.inp 11 2e-09
|
||||
cell_opt_lbfgs_geo_opt_lbfgs.inp 11 4e-09
|
||||
# Geometry optimisation using core-shell models
|
||||
cs_geo_opt_bfgs.inp 11
|
||||
cs_geo_opt_bfgs.inp 11 1.0E-14 -34.165775691654950
|
||||
cs_geo_opt_cg_2pnt.inp 11
|
||||
cs_geo_opt_cg_fit.inp 11
|
||||
cs_geo_opt_cg_gold.inp 11
|
||||
cs_geo_opt_cg_fit.inp 11 1.0E-14 -34.165775838192260
|
||||
cs_geo_opt_cg_gold.inp 11 1.0E-14 -34.165775835825670
|
||||
cs_geo_opt_lbfgs.inp 11
|
||||
# Direct cell optimisation using core-shell models
|
||||
cs_cell_opt_direct_bfgs.inp 11
|
||||
cs_cell_opt_direct_cg_2pnt.inp 11
|
||||
cs_cell_opt_direct_cg_gold.inp 11 5e-11
|
||||
cs_cell_opt_direct_bfgs.inp 11 1.0E-14 -34.187395867233498
|
||||
cs_cell_opt_direct_cg_2pnt.inp 11 1.0E-14 -34.187395869049013
|
||||
cs_cell_opt_direct_cg_gold.inp 11 5e-11 -34.187395868578747
|
||||
cs_cell_opt_direct_lbfgs.inp 11
|
||||
# Cell optimisation using core-shell models
|
||||
cs_cell_opt_bfgs_geo_opt_bfgs.inp 11
|
||||
cs_cell_opt_bfgs_geo_opt_bfgs.inp 11 1.0E-14 -34.187394923767854
|
||||
cs_cell_opt_bfgs_geo_opt_lbfgs.inp 11 2e-08
|
||||
cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp 11 2e-12
|
||||
cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp 11 2e-09
|
||||
cs_cell_opt_lbfgs_geo_opt_lbfgs.inp 11 4e-09
|
||||
# Test parsing of products
|
||||
mc_cs_geo_opt_lbfgs.inp 11 2e-14
|
||||
mc_cs_geo_opt_lbfgs.inp 11 2e-14 -136.663104867266583
|
||||
# Cell symmetry constraint
|
||||
cell_sym_cubic.inp 11 1e-10
|
||||
cell_sym_hexagonal.inp 11 4e-09
|
||||
|
|
|
|||
|
|
@ -5,4 +5,4 @@
|
|||
# for details see cp2k/tools/do_regtest
|
||||
#
|
||||
# dang-chang model
|
||||
water.inp 11
|
||||
water.inp 11 1.0E-14 -0.000549916245559
|
||||
|
|
|
|||
|
|
@ -5,18 +5,18 @@
|
|||
# for details see cp2k/tools/do_regtest
|
||||
#
|
||||
# dang-chang model
|
||||
H2O-dimer-dangchang.inp 2
|
||||
H2O-dimer-dangchang.inp 2 1.0E-14 -0.707149464407E-02
|
||||
H2OandI-dangchang.inp 2
|
||||
deca_cg.inp 11
|
||||
deca_cg.inp 11 1.0E-14 -0.710872118265617
|
||||
deca_sc.inp 11 2e-14
|
||||
ethanol_cg.inp 11
|
||||
ethanol_sc.inp 11
|
||||
ethanol_cg.inp 11 1.0E-14 -0.092377428773621
|
||||
ethanol_sc.inp 11 1.0E-14 -0.092377428770884
|
||||
nacl_cg.inp 11
|
||||
nacl_sc.inp 11
|
||||
quartz_cg.inp 2
|
||||
quartz_sc.inp 2
|
||||
quartz_cg.inp 2 1.0E-14 0.110910625643E+02
|
||||
quartz_sc.inp 2 1.0E-14 0.110910625668E+02
|
||||
#BMHFTD and inducible dipole damping
|
||||
flibe.inp 2
|
||||
fli_small1.inp 11
|
||||
fli_small2.inp 11
|
||||
fli_small3.inp 11
|
||||
flibe.inp 2 1.0E-14 -0.117512040363E+01
|
||||
fli_small1.inp 11 1.0E-14 1.310083443876858
|
||||
fli_small2.inp 11 1.0E-14 -0.280532103030175
|
||||
fli_small3.inp 11 1.0E-14 -0.204261021617205
|
||||
|
|
|
|||
|
|
@ -6,30 +6,30 @@
|
|||
# for details see cp2k/tools/do_regtest
|
||||
#
|
||||
# QS MC test for volume moves and the ref_cell on water
|
||||
MC_QS.inp 6
|
||||
MC_QS.inp 6 1.0E-14 -51.34321651
|
||||
# binary Ar/water GEMC constant pressure simulation...requires an input
|
||||
# file for each of the two simulation boxes...constant pressure means each
|
||||
# box can change volume independently...uses FIST and the biasing potential
|
||||
# (bias_template.inp, which is also used for canonical_bias.inp)
|
||||
GEMC_NpT_box1.inp 6
|
||||
GEMC_NpT_box1.inp 6 1.0E-14 0.49837578
|
||||
# same as GEMC_NpT_box1.inp, except performs a canonical Gibbs simulation...
|
||||
# this means the overall volume of the system is constant, so an attempt
|
||||
# to make one box smaller makes the other box larger...this is the only
|
||||
# choice for a one component system with the Gibbs ensemble
|
||||
GEMC_NVT_box1.inp 6
|
||||
GEMC_NVT_box1.inp 6 1.0E-14 0.49834012
|
||||
# same as GEMC_NVT_box1.inp, except tests molecule swaps between boxes
|
||||
# instead of volume moves
|
||||
GEMC_swap_box1.inp 6
|
||||
GEMC_swap_box1.inp 6 1.0E-14 0.58129066
|
||||
# a simple canonical (constant NVT) simulation on the binary water/argon
|
||||
# system...uses translations, rotations, and bond length/angle changes,
|
||||
# but the last one only for water...uses FIST
|
||||
canonical.inp 6
|
||||
canonical.inp 6 1.0E-14 0.52222913
|
||||
# same as canonical.inp, but this uses a biasing potential (found in
|
||||
# bias_template.inp)...performs a series of moves with the biasing
|
||||
# potential before correcting with the "real" potential
|
||||
canonical_bias.inp 6
|
||||
canonical_bias.inp 6 1.0E-14 0.40468169
|
||||
# computes the second virial coefficient of SCP/E water at 300.0 K
|
||||
virial.inp 12
|
||||
virial.inp 12 1.0E-14 -.354382E+03
|
||||
# does a hybrid Monte Carlo simulation on classical argon at 70.0 K
|
||||
# there are no other types of MC moves in this simulation
|
||||
hmc.inp 6
|
||||
hmc.inp 6 1.0E-14 -2.49648316
|
||||
|
|
|
|||
|
|
@ -4,6 +4,6 @@
|
|||
# 1 compares the last total energy in the file
|
||||
# for details see cp2k/tools/do_regtest
|
||||
2gly_B-NEB.inp 10 3e-11
|
||||
2gly_CI-NEB.inp 10 5e-12
|
||||
2gly_CI-NEB.inp 10 5e-12 -0.18925537289823
|
||||
2gly_EB-NEB.inp 10 2e-13
|
||||
2gly_IT-NEB.inp 10 7e-12
|
||||
2gly_IT-NEB.inp 10 7e-12 0.38518828458623
|
||||
|
|
|
|||
|
|
@ -4,4 +4,4 @@
|
|||
# 1 compares the last total energy in the file
|
||||
# for details see cp2k/tools/do_regtest
|
||||
2gly_IT-NEB.inp 10 7e-12
|
||||
2gly_IT-NEB-res.inp 10 7e-12
|
||||
2gly_IT-NEB-res.inp 10 7e-12 0.38518828458623
|
||||
|
|
|
|||
|
|
@ -1,16 +1,16 @@
|
|||
# runs are executed in the same order as in this file
|
||||
# the second field tells which test should be run in order to compare with the last available output
|
||||
# see regtest/TEST_FILES
|
||||
h2o_pint_fist_nose.inp 9
|
||||
h2o_pint_fist_nose_restart.inp 9
|
||||
h2o_pint_qs_nve.inp 9
|
||||
h2o_pint_qs_nose.inp 9
|
||||
h2o_pint_fist_nose.inp 9 1.0E-14 1.0721132870718006E-002
|
||||
h2o_pint_fist_nose_restart.inp 9 1.0E-14 1.0723685835629522E-002
|
||||
h2o_pint_qs_nve.inp 9 1.0E-14 -17.137404051108664
|
||||
h2o_pint_qs_nose.inp 9 1.0E-14 -17.129537082523932
|
||||
h2o_pint_qs_nose_restart.inp 9 1e-09
|
||||
he32_only.inp 40
|
||||
he32_only_restart.inp 40 2e-14
|
||||
water-in-helium.inp 9 7e-14
|
||||
water-in-helium-restart.inp 9 6e-14
|
||||
w512_pint_nose.inp 9 8e-14
|
||||
w512_pint_gle.inp 9 3e-13
|
||||
centroid_velocity_init.inp 9
|
||||
w512_pint_nose.inp 9 8e-14 9.5780711530210407
|
||||
w512_pint_gle.inp 9 3e-13 -3.5646497002020765
|
||||
centroid_velocity_init.inp 9 1.0E-14 0.32999751991202331
|
||||
he32_density.inp 40
|
||||
|
|
|
|||
|
|
@ -6,8 +6,8 @@
|
|||
# QM/MM
|
||||
wdim_scc.inp 1
|
||||
wdim_nonscc.inp 1
|
||||
wdimmc_scc.inp 1
|
||||
wdimmc_nonscc.inp 1
|
||||
wdimmc_scc.inp 1 1.0E-14 -4.07060757309577
|
||||
wdimmc_nonscc.inp 1 1.0E-14 -4.10169797261567
|
||||
epc_1.inp 1
|
||||
epc_2.inp 1
|
||||
epc_3.inp 1
|
||||
|
|
|
|||
|
|
@ -5,25 +5,25 @@
|
|||
# for details see cp2k/tools/do_regtest
|
||||
# QM/MM
|
||||
Ar-qmmm.inp 1 2e-13
|
||||
H2O-qmmm-gauss-1.inp 1
|
||||
H2O-qmmm-gauss-2.inp 1 3e-14
|
||||
H2O-qmmm-gauss-1.inp 1 1.0E-14 -16.70851092183909
|
||||
H2O-qmmm-gauss-2.inp 1 3e-14 -16.86188849951898
|
||||
H2O-qmmm-gauss-3.inp 1
|
||||
H2O-qmmm-gauss-4.inp 7
|
||||
H2O-qmmm-gauss-5.inp 1 3e-14
|
||||
H2O-qmmm-gauss-6.inp 1
|
||||
H2O-qmmm-gauss-7.inp 1
|
||||
H2O-qmmm-gauss-8.inp 1
|
||||
H2O-qmmm-gauss-4.inp 7 1.0E-14 -16.8201504947
|
||||
H2O-qmmm-gauss-5.inp 1 3e-14 -16.86188849951898
|
||||
H2O-qmmm-gauss-6.inp 1 1.0E-14 -16.78375982392699
|
||||
H2O-qmmm-gauss-7.inp 1 1.0E-14 -16.89896479547879
|
||||
H2O-qmmm-gauss-8.inp 1 1.0E-14 -16.87501328402680
|
||||
H2O-qmmm-gauss-9.inp 1
|
||||
H2O-qmmm-gauss-10.inp 1
|
||||
H2O-qmmm-gauss-11.inp 7
|
||||
H2O-qmmm-gauss-10.inp 1 1.0E-14 -16.76034008277382
|
||||
H2O-qmmm-gauss-11.inp 7 1.0E-14 -16.5977721447
|
||||
H2O-qmmm-gauss-12.inp 1
|
||||
H2O-qmmm-gauss-13.inp 1 2e-13
|
||||
H2O-qmmm-none-1.inp 7
|
||||
H2O-qmmm-gauss-14.inp 7
|
||||
H2O-qmmm-gauss-15.inp 7
|
||||
H2O-qmmm-gauss-16.inp 7
|
||||
H2O-qmmm-gauss-17.inp 7
|
||||
H2O-qmmm-gauss-18.inp 7
|
||||
H2O-qmmm-gauss-19.inp 7
|
||||
H2O-qmmm-none-force-mixing-1.inp 1
|
||||
H2O-qmmm-gauss-force-mixing-1.inp 1
|
||||
H2O-qmmm-gauss-13.inp 1 2e-13 -16.67363982385439
|
||||
H2O-qmmm-none-1.inp 7 1.0E-14 -16.8984814277
|
||||
H2O-qmmm-gauss-14.inp 7 1.0E-14 -17.1808434448
|
||||
H2O-qmmm-gauss-15.inp 7 1.0E-14 -17.1591059585
|
||||
H2O-qmmm-gauss-16.inp 7 1.0E-14 -17.1808130385
|
||||
H2O-qmmm-gauss-17.inp 7 1.0E-14 -17.1808263887
|
||||
H2O-qmmm-gauss-18.inp 7 1.0E-14 -17.4328106395
|
||||
H2O-qmmm-gauss-19.inp 7 1.0E-14 -17.4328106395
|
||||
H2O-qmmm-none-force-mixing-1.inp 1 1.0E-14 -33.47241414134169
|
||||
H2O-qmmm-gauss-force-mixing-1.inp 1 1.0E-14 -50.19552620359779
|
||||
|
|
|
|||
|
|
@ -7,17 +7,17 @@
|
|||
H2O-qmmm-gauss-14-geep-2.inp 1 5e-14
|
||||
H2O-qmmm-gauss-14-geep-3.inp 1
|
||||
H2O-qmmm-gauss-14-geep-4.inp 1 1e-13
|
||||
H2O-qmmm-gauss-14-geep-5.inp 1 3e-14
|
||||
H2O-qmmm-gauss-14-geep-5.inp 1 3e-14 -12.92642686633922
|
||||
H2O-qmmm-gauss-14-geep-6.inp 1 1e-13
|
||||
H2O-qmmm-gauss-14-geep-7.inp 1 8e-14
|
||||
H2O-qmmm-gauss-14-geep-8.inp 1
|
||||
H2O-qmmm-gauss-14-geep-7.inp 1 8e-14 -12.91849696653665
|
||||
H2O-qmmm-gauss-14-geep-8.inp 1 1.0E-14 -12.91621682584684
|
||||
H2O-qmmm-gauss-14-geep-9.inp 1 9e-14
|
||||
H2O-qmmm-gauss-14-geep-10.inp 1 3e-14
|
||||
H2O-qmmm-gauss-14-geep-10.inp 1 3e-14 -12.91328069126081
|
||||
H2O-qmmm-gauss-14-geep-11.inp 1 3e-14
|
||||
H2O-qmmm-gauss-14-geep-12.inp 1 5e-14
|
||||
H2O-qmmm-gauss-14-geep-13.inp 1 6e-14
|
||||
H2O-qmmm-gauss-14-geep-14.inp 1 9e-14
|
||||
H2O-qmmm-gauss-14-geep-15.inp 1 6e-14
|
||||
H2O-qmmm-gauss-14-geep-16.inp 1
|
||||
H2O-qmmm-gauss-14-geep-12.inp 1 5e-14 -12.91332340555361
|
||||
H2O-qmmm-gauss-14-geep-13.inp 1 6e-14 -12.91325023093564
|
||||
H2O-qmmm-gauss-14-geep-14.inp 1 9e-14 -12.91299456139047
|
||||
H2O-qmmm-gauss-14-geep-15.inp 1 6e-14 -12.91325018773841
|
||||
H2O-qmmm-gauss-14-geep-16.inp 1 1.0E-14 -12.91325925146546
|
||||
H2O-qmmm-gauss-14-geep-17.inp 1
|
||||
H2O-qmmm-gauss-14-geep-18.inp 1 8e-14
|
||||
|
|
|
|||
|
|
@ -4,20 +4,20 @@
|
|||
# 1 compares the last total energy in the file
|
||||
# for details see cp2k/tools/do_regtest
|
||||
#GEEP library for S-WAVE expansion
|
||||
H2O-qmmm-gauss-14-geep-2.inp 1 2e-14
|
||||
H2O-qmmm-gauss-14-geep-2.inp 1 2e-14 -12.90734521130708
|
||||
H2O-qmmm-gauss-14-geep-3.inp 1 2e-14
|
||||
H2O-qmmm-gauss-14-geep-4.inp 1 4e-14
|
||||
H2O-qmmm-gauss-14-geep-5.inp 1 3e-14
|
||||
H2O-qmmm-gauss-14-geep-4.inp 1 4e-14 -12.91058208430419
|
||||
H2O-qmmm-gauss-14-geep-5.inp 1 3e-14 -12.94682754743678
|
||||
H2O-qmmm-gauss-14-geep-6.inp 1
|
||||
H2O-qmmm-gauss-14-geep-7.inp 1 2e-14
|
||||
H2O-qmmm-gauss-14-geep-8.inp 1 1e-13
|
||||
H2O-qmmm-gauss-14-geep-8.inp 1 1e-13 -12.91960951301941
|
||||
H2O-qmmm-gauss-14-geep-9.inp 1
|
||||
H2O-qmmm-gauss-14-geep-10.inp 1
|
||||
H2O-qmmm-gauss-14-geep-11.inp 1 3e-14
|
||||
H2O-qmmm-gauss-14-geep-10.inp 1 1.0E-14 -12.91834967974590
|
||||
H2O-qmmm-gauss-14-geep-11.inp 1 3e-14 -12.91820135888607
|
||||
H2O-qmmm-gauss-14-geep-12.inp 1
|
||||
H2O-qmmm-gauss-14-geep-13.inp 1 6e-14
|
||||
H2O-qmmm-gauss-14-geep-14.inp 1 3e-14
|
||||
H2O-qmmm-gauss-14-geep-15.inp 1
|
||||
H2O-qmmm-gauss-14-geep-16.inp 1 5e-14
|
||||
H2O-qmmm-gauss-14-geep-17.inp 1 9e-14
|
||||
H2O-qmmm-gauss-14-geep-18.inp 1 3e-14
|
||||
H2O-qmmm-gauss-14-geep-14.inp 1 3e-14 -12.91812153532482
|
||||
H2O-qmmm-gauss-14-geep-15.inp 1 1.0E-14 -12.91839103491836
|
||||
H2O-qmmm-gauss-14-geep-16.inp 1 5e-14 -12.91855954617379
|
||||
H2O-qmmm-gauss-14-geep-17.inp 1 9e-14 -12.91861259602525
|
||||
H2O-qmmm-gauss-14-geep-18.inp 1 3e-14 -12.91839462799581
|
||||
|
|
|
|||
|
|
@ -16,9 +16,9 @@ C4H10-qmmm-gauss-9.inp 7
|
|||
C4H10-qmmm-gauss-10.inp 7
|
||||
C4H10-qmmm-gauss-11.inp 7
|
||||
C11H24-qmmm-gauss-0.inp 7
|
||||
sio2-qmmm-gauss-1.inp 1 7e-14
|
||||
sio2-qmmm-gauss-1.inp 1 7e-14 -487.25602647620707
|
||||
sio2-qmmm-gauss-2.inp 1 2e-14
|
||||
sio2-qmmm-gauss-3.inp 1 3e-14
|
||||
sio2-qmmm-gauss-3.inp 1 3e-14 -488.02714101493734
|
||||
constr.inp 7 7e-12
|
||||
# different parallel scheme
|
||||
C4H10-qmmm-gauss-12.inp 1 1E-13
|
||||
|
|
@ -26,4 +26,4 @@ C4H10-qmmm-gauss-12.inp 1 1E-13
|
|||
constr_hb_mm.inp 1 7e-14
|
||||
constr_hb_qm.inp 1 8e-14
|
||||
#constraints
|
||||
water_3_dist.inp 2
|
||||
water_3_dist.inp 2 1.0E-14 -0.171314409831E+02
|
||||
|
|
|
|||
|
|
@ -4,7 +4,7 @@
|
|||
# 1 compares the last total energy in the file
|
||||
# for details see cp2k/tools/do_regtest
|
||||
#Periodic calculation
|
||||
crys_per_qmmm.inp 1 7e-12
|
||||
crys_per_qmmm.inp 1 7e-12 -0.08375440731388
|
||||
crys_per_qmmm_anal.inp 1 4e-11
|
||||
crys_per_qmmm_spln.inp 1 3e-11
|
||||
# none calculation + periodic -> switch off periodic
|
||||
|
|
@ -13,4 +13,4 @@ crys_per_qmmm_none.inp 1 7e-12
|
|||
acn-qmmm-re.inp 1 1e-12
|
||||
# check a qm/mm nasty topology
|
||||
acn-conn-1.inp 1 2e-10
|
||||
wat_nacl.inp 11 8e-14
|
||||
wat_nacl.inp 11 8e-14 -16.691503876219247
|
||||
|
|
|
|||
|
|
@ -4,7 +4,7 @@
|
|||
# 1 compares the last total energy in the file
|
||||
# for details see cp2k/tools/do_regtest
|
||||
# QM/MM
|
||||
C11H24-qmmmgapwall-gauss-0.inp 1
|
||||
C11H24-qmmmgapwall-gauss-0.inp 1 1.0E-14 -156.88271046728136
|
||||
C11H24-qmmmgapw-gauss-0.inp 7 7e-12
|
||||
H2O-qmmm-gapw-fdbg.inp 1 4e-14
|
||||
H2O-qmmm-gapw-fdbg.inp 1 4e-14 -16.93909155475008
|
||||
H2O-qmmm-hfx.inp 2
|
||||
|
|
|
|||
|
|
@ -4,7 +4,7 @@
|
|||
# 1 compares the last total energy in the file
|
||||
# for details see cp2k/tools/do_regtest
|
||||
# QM/MM
|
||||
Cu-H2-qmmm-image-1.inp 1 4e-12
|
||||
Cu-H2-qmmm-image-1.inp 1 4e-12 -1.11673069976103
|
||||
Cu-H2-qmmm-image-2.inp 1 3e-12
|
||||
Cu-H2-qmmm-image-3.inp 1 4e-12
|
||||
Cu-H2-qmmm-image-3.inp 1 4e-12 -1.11673069976121
|
||||
Cu-H2-qmmm-image-4.inp 1
|
||||
|
|
|
|||
|
|
@ -4,5 +4,5 @@
|
|||
# 1 compares the last total energy in the file
|
||||
# for details see cp2k/tools/do_regtest
|
||||
# QM/MM
|
||||
Lysozyme_small_NVT.inp 2
|
||||
Lysozyme_small_NVT.inp 2 1.0E-14 -0.664207876421E+03
|
||||
tyrosine_NVT.inp 2
|
||||
|
|
|
|||
|
|
@ -4,24 +4,24 @@
|
|||
# 1 compares the last total energy in the file
|
||||
# for details see cp2k/tools/do_regtest
|
||||
# QM/MM
|
||||
water_3.inp 2
|
||||
mol.inp 2
|
||||
h2_dbg_0.inp 2
|
||||
h2_dbg_1.inp 2
|
||||
h2_dbg_-2_2.inp 3
|
||||
h2_dbg_-2.inp 3
|
||||
water_3_fdbg.inp 3
|
||||
water_3_fdbg_inv.inp 3
|
||||
water_3_full.inp 7
|
||||
water_3_full_num.inp 7
|
||||
water_3.inp 2 1.0E-14 -0.127773471727E+02
|
||||
mol.inp 2 1.0E-14 -0.713831957463E+02
|
||||
h2_dbg_0.inp 2 1.0E-14 -0.752127006152E-02
|
||||
h2_dbg_1.inp 2 1.0E-14 0.744910443617E-01
|
||||
h2_dbg_-2_2.inp 3 1.0E-14 -316.51427641772011
|
||||
h2_dbg_-2.inp 3 1.0E-14 -14.74473538369448
|
||||
water_3_fdbg.inp 3 1.0E-14 -348.94150458005100
|
||||
water_3_fdbg_inv.inp 3 1.0E-14 -352.12828908277055
|
||||
water_3_full.inp 7 1.0E-14 -12.8190719912
|
||||
water_3_full_num.inp 7 1.0E-14 -12.8190719693
|
||||
#QMMM Walls
|
||||
water_3_NOwalls.inp 2
|
||||
water_3_walls.inp 2
|
||||
water_3_walls_q.inp 2
|
||||
zwitt.inp 2 6e-12
|
||||
water_3_NOwalls.inp 2 1.0E-14 -0.127907027267E+02
|
||||
water_3_walls.inp 2 1.0E-14 -0.127764135533E+02
|
||||
water_3_walls_q.inp 2 1.0E-14 -0.127866977452E+02
|
||||
zwitt.inp 2 6e-12 -0.336338875788E+02
|
||||
#QMMM thermostat regions
|
||||
mol_CSVR_gen1.inp 2
|
||||
mol_CSVR_gen2.inp 2
|
||||
mol_CSVR_gen3.inp 2
|
||||
mol_CSVR_gen1.inp 2 1.0E-14 -0.376904929147E+02
|
||||
mol_CSVR_gen2.inp 2 1.0E-14 -0.376750907406E+02
|
||||
mol_CSVR_gen3.inp 2 1.0E-14 -0.377007451987E+02
|
||||
#Spherical cutoff
|
||||
mol_sph_cut.inp 2
|
||||
mol_sph_cut.inp 2 1.0E-14 -0.707096968263E+02
|
||||
|
|
|
|||
|
|
@ -4,13 +4,13 @@
|
|||
# 1 compares the last total energy in the file
|
||||
# for details see cp2k/tools/do_regtest
|
||||
# QM/MM
|
||||
nh3_g4x6_excl_mm.inp 2
|
||||
nh3_g4x6_excl_qm.inp 2
|
||||
water_colv_excl_mm.inp 2
|
||||
water_colv_excl_qm.inp 2
|
||||
water_fixd_excl_mm.inp 2
|
||||
water_fixd_excl_qm.inp 2
|
||||
water_g3x3_excl_mm.inp 2
|
||||
water_g3x3_excl_qm.inp 2
|
||||
nh3_g4x6_excl_mm.inp 2 1.0E-14 -0.913069017786E+01
|
||||
nh3_g4x6_excl_qm.inp 2 1.0E-14 -0.913127863162E+01
|
||||
water_colv_excl_mm.inp 2 1.0E-14 -0.128071776255E+02
|
||||
water_colv_excl_qm.inp 2 1.0E-14 -0.128078086386E+02
|
||||
water_fixd_excl_mm.inp 2 1.0E-14 -0.128094856912E+02
|
||||
water_fixd_excl_qm.inp 2 1.0E-14 -0.128087667071E+02
|
||||
water_g3x3_excl_mm.inp 2 1.0E-14 -0.128057061878E+02
|
||||
water_g3x3_excl_qm.inp 2 1.0E-14 -0.128090813557E+02
|
||||
# QMMM with manybody potential
|
||||
Si_tersoff_qmmm.inp 3 2e-13
|
||||
|
|
|
|||
|
|
@ -4,5 +4,5 @@
|
|||
CH3-BP-MO_DIAG.inp 1 1e-13
|
||||
CH3-BP-MO_NO_DIAG.inp 1 1e-13
|
||||
CH3-BP-NONE.inp 1 6e-14
|
||||
CH3-BP-NONE_OT_OFF.inp 1 2e-14
|
||||
CH3-BP-NONE_OT_OFF.inp 1 2e-14 -7.39804794174094
|
||||
H2O-admm-emd.inp 2
|
||||
|
|
|
|||
|
|
@ -2,6 +2,6 @@ CH3-BP-CAUCHY_SUBSPACE.inp 1 6e-14
|
|||
CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp 1 2e-14
|
||||
CH3-BP-CAUCHY.inp 1 1e-13
|
||||
CH3-BP-CAUCHY_OT_OFF.inp 1 2e-14
|
||||
CH4-BP-MO_DIAG.inp 1 2e-13
|
||||
CH4-BP-MO_NO_DIAG.inp 1 2e-13
|
||||
CH4-BP-NONE.inp 1 2e-13
|
||||
CH4-BP-MO_DIAG.inp 1 2e-13 -8.07859057532626
|
||||
CH4-BP-MO_NO_DIAG.inp 1 2e-13 -8.07859057532626
|
||||
CH4-BP-NONE.inp 1 2e-13 -8.07630758934361
|
||||
|
|
|
|||
|
|
@ -1,7 +1,7 @@
|
|||
CH4-BP-NONE_OT_OFF.inp 1 3e-14
|
||||
CH4-BP-CAUCHY_SUBSPACE.inp 1 2e-13
|
||||
CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp 1 3e-14
|
||||
CH4-BP-CAUCHY.inp 1 2e-13
|
||||
CH4-BP-CAUCHY_OT_OFF.inp 1 3e-14
|
||||
CH4-BP-CAUCHY_SUBSPACE.inp 1 2e-13 -8.07859057532626
|
||||
CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp 1 3e-14 -8.07921185105474
|
||||
CH4-BP-CAUCHY.inp 1 2e-13 -8.07859057532627
|
||||
CH4-BP-CAUCHY_OT_OFF.inp 1 3e-14 -8.07921185105474
|
||||
H2+-BLOCKED-PURIFY-OFF.inp 1 1e-13
|
||||
H2+-BLOCKED-PURIFY-FULL.inp 1 2e-07
|
||||
|
|
|
|||
|
|
@ -1,7 +1,7 @@
|
|||
H2+-BLOCKED-PURIFY-BLOCKED.inp 1 8e-13
|
||||
2H2O-BLOCKED-PURIFY-OFF.inp 1 3e-14
|
||||
2H2O-BLOCKED-PURIFY-OFF.inp 1 3e-14 -34.07703448824591
|
||||
2H2O-BLOCKED-PURIFY-FULL.inp 1 5e-14
|
||||
2H2O-BLOCKED-PURIFY-BLOCKED.inp 1 3e-14
|
||||
2H2O-BLOCKED-PURIFY-BLOCKED.inp 1 3e-14 -34.07703448824591
|
||||
MD-1.inp 1 7e-13
|
||||
MD-2_OT.inp 1 1E-10
|
||||
MD-2_no_OT.inp 1
|
||||
|
|
|
|||
|
|
@ -3,8 +3,8 @@
|
|||
# see regtest/TEST_FILES
|
||||
CH4-ADMMS-stress-tensor-analytical.inp 1 1e-11
|
||||
CH4-ADMMS-stress-tensor-numerical.inp 1 9e-10
|
||||
H2O-ADMMP-OPTX.inp 1 1e-13
|
||||
H2O-ADMMS.inp 1 1e-13
|
||||
H2O-ADMMQ_debug_forces.inp 1 1e-13
|
||||
O2-triplett-ADMMP-debug_forces.inp 1 1e-13
|
||||
O2-triplett-ADMMS.inp 1 1e-10
|
||||
H2O-ADMMP-OPTX.inp 1 1e-13 -16.85527517093382
|
||||
H2O-ADMMS.inp 1 1e-13 -16.85334183947312
|
||||
H2O-ADMMQ_debug_forces.inp 1 1e-13 -16.86300163905324
|
||||
O2-triplett-ADMMP-debug_forces.inp 1 1e-13 -28.66538183257266
|
||||
O2-triplett-ADMMS.inp 1 1e-10 -31.21968910682203
|
||||
|
|
|
|||
|
|
@ -1,3 +1,3 @@
|
|||
H2O-xrd.inp 26
|
||||
H2O-rhotot-cube.inp 27
|
||||
NO2-rhotot-cube.inp 28
|
||||
H2O-xrd.inp 26 1.0E-14 -9.9999991403
|
||||
H2O-rhotot-cube.inp 27 1.0E-14 -9.9999990366
|
||||
NO2-rhotot-cube.inp 28 1.0E-14 -1.0000002244
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
almo-x.inp 11 4e-14
|
||||
almo-guess.inp 11 7e-14
|
||||
almo-scf.inp 11 8e-14
|
||||
almo-d.inp 11 2e-12
|
||||
almo-d.inp 11 2e-12 -85.963926462173887
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
almo-fullx.inp 11 1e-13
|
||||
almo-no-deloc.inp 11 1e-13
|
||||
FH-chain.inp 11 1e-13
|
||||
ion-pair.inp 11 1e-13
|
||||
FH-chain.inp 11 1e-13 -98.108320042661006
|
||||
ion-pair.inp 11 1e-13 -115.006279152672761
|
||||
LiF.inp 11 3e-13
|
||||
|
|
|
|||
|
|
@ -4,7 +4,7 @@
|
|||
# 1 compares the last total energy in the file
|
||||
# for details see cp2k/tools/do_regtest
|
||||
# tests simmetry breaking in initialization for spin polarized systems
|
||||
cu2cl6_m1_std.inp 1 2e-11
|
||||
cu2cl6_m1_std.inp 1 2e-11 -183.77479423001031
|
||||
cu2cl6_m3_std.inp 1 8e-11
|
||||
cu2cl6_m1_clp6cud9.inp 1 5e-13
|
||||
cu2cl6_m3_clp6cud9.inp 1 5e-13
|
||||
cu2cl6_m1_clp6cud9.inp 1 5e-13 -184.08127571793815
|
||||
cu2cl6_m3_clp6cud9.inp 1 5e-13 -184.10144023101697
|
||||
|
|
|
|||
|
|
@ -3,7 +3,7 @@
|
|||
# e.g. 0 means do not compare anything, running is enough
|
||||
# 1 compares the last total energy in the file
|
||||
# for details see cp2k/tools/do_regtest
|
||||
H2O-chi-gpw-1.inp 16
|
||||
H2O-chi-gpw-2.inp 16
|
||||
H2O-chi-gpw-1.inp 16 1.0E-14 0.212696E+03
|
||||
H2O-chi-gpw-2.inp 16 1.0E-14 0.212696E+03
|
||||
O2-uks-chi-gpw-1.inp 16 1e-04
|
||||
O2-uks-chi-gpw-2.inp 16 8e-05
|
||||
|
|
|
|||
|
|
@ -1,2 +1,2 @@
|
|||
Si_bulk8.inp 11 1e-13
|
||||
Si_bulk8-2.inp 11 1e-13
|
||||
Si_bulk8.inp 11 1e-13 -31.297787594362074
|
||||
Si_bulk8-2.inp 11 1e-13 -31.297787594362074
|
||||
|
|
|
|||
|
|
@ -3,12 +3,12 @@
|
|||
# e.g. 0 means do not compare anything, running is enough
|
||||
# 1 compares the last total energy in the file
|
||||
# for details see cp2k/tools/do_regtest
|
||||
ch4-ch4-gpw-vdw.inp 11 7e-14
|
||||
ch4-ch4-gpw-vdw.inp 11 7e-14 -16.132333052090388
|
||||
#
|
||||
dftd2_t1.inp 33
|
||||
dftd2_t2.inp 33
|
||||
dftd2_t3.inp 33
|
||||
dftd2_t4.inp 33
|
||||
dftd3_t1.inp 33
|
||||
dftd3_t2.inp 33
|
||||
dftd3_t3.inp 33
|
||||
dftd2_t1.inp 33 1.0E-14 -0.00291071418172
|
||||
dftd2_t2.inp 33 1.0E-14 -0.00000858060151
|
||||
dftd2_t3.inp 33 1.0E-14 -0.00013165830869
|
||||
dftd2_t4.inp 33 1.0E-14 -0.02785607360072
|
||||
dftd3_t1.inp 33 1.0E-14 -0.00147685198763
|
||||
dftd3_t2.inp 33 1.0E-14 -0.00006282724676
|
||||
dftd3_t3.inp 33 1.0E-14 -0.00021589916767
|
||||
|
|
|
|||
|
|
@ -1,13 +1,13 @@
|
|||
dftd3_t4.inp 33
|
||||
dftd3_t5.inp 33
|
||||
dftd3_t6.inp 7
|
||||
dftd3_t7.inp 7
|
||||
dftd3_t8.inp 33
|
||||
dftd3_t4.inp 33 1.0E-14 -0.02291187959729
|
||||
dftd3_t5.inp 33 1.0E-14 -0.00012095226817
|
||||
dftd3_t6.inp 7 1.0E-14 -84.2986351038
|
||||
dftd3_t7.inp 7 1.0E-14 -84.2986246165
|
||||
dftd3_t8.inp 33 1.0E-14 -0.00115792430779
|
||||
#
|
||||
dftd3_t9.inp 33
|
||||
dftd3_t10.inp 33
|
||||
dftd3_t9.inp 33 1.0E-14 -0.00115782255089
|
||||
dftd3_t10.inp 33 1.0E-14 -0.00117305939062
|
||||
dftd3_t11.inp 7 2e-12
|
||||
dftd3_t12.inp 33
|
||||
dftd3_t12.inp 33 1.0E-14 -0.00117305939062
|
||||
#
|
||||
argon01.inp 1 3e-13
|
||||
argon02.inp 1 2e-13
|
||||
|
|
|
|||
|
|
@ -1,16 +1,16 @@
|
|||
argon05.inp 1 4e-13
|
||||
argon06.inp 1 4e-13
|
||||
argon07.inp 1 5e-13
|
||||
argon08.inp 1 4e-13
|
||||
argon09.inp 1 4e-13
|
||||
argon10.inp 1 3e-13
|
||||
argon05.inp 1 4e-13 -85.03330689863475
|
||||
argon06.inp 1 4e-13 -85.19494678038042
|
||||
argon07.inp 1 5e-13 -85.02985036033705
|
||||
argon08.inp 1 4e-13 -85.02799062194991
|
||||
argon09.inp 1 4e-13 -85.03363749273637
|
||||
argon10.inp 1 3e-13 -85.03362446827002
|
||||
argon11.inp 1 3e-13
|
||||
argon12.inp 1 1e-12
|
||||
argon13.inp 1 1e-06
|
||||
# beef functional
|
||||
argon-beef.inp 1 4e-13
|
||||
argon-beef.inp 1 4e-13 -42.46387599666736
|
||||
# BJ
|
||||
dftd3bj_t1.inp 33
|
||||
dftd3bj_t2.inp 33
|
||||
dftd3bj_t3.inp 33
|
||||
dftd3bj_t4.inp 7
|
||||
dftd3bj_t1.inp 33 1.0E-14 -0.00355123783846
|
||||
dftd3bj_t2.inp 33 1.0E-14 -0.05897808570153
|
||||
dftd3bj_t3.inp 33 1.0E-14 -0.00112433648565
|
||||
dftd3bj_t4.inp 7 1.0E-14 -84.2983391146
|
||||
|
|
|
|||
|
|
@ -12,6 +12,6 @@ H2-big-11.inp 11 4e-07
|
|||
H2-big-12.inp 11 2e-13
|
||||
H2O-32-se-ls-2.inp 11 1e-12
|
||||
H2-big-nimages.inp 11 2e-13
|
||||
H2O-32-dftb-ls-2.inp 11
|
||||
H2O-32-dftb-ls-2-2.inp 11
|
||||
H2O-32-dftb-ls-3.inp 11
|
||||
H2O-32-dftb-ls-2.inp 11 1.0E-14 -32.574187904318592
|
||||
H2O-32-dftb-ls-2-2.inp 11 1.0E-14 -32.566468134924584
|
||||
H2O-32-dftb-ls-3.inp 11 1.0E-14 -65.156509802615773
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
H2O-32-dftb-ls-4.inp 11
|
||||
H2O-32-dftb-ls-4.inp 11 1.0E-14 -65.156510081939558
|
||||
ace_ala_nme_pm6_01.inp 11 7e-14
|
||||
ace_ala_nme_pm6_02.inp 11 6e-14
|
||||
ace_ala_nme_pm6_03.inp 11 6e-14
|
||||
|
|
@ -11,6 +11,6 @@ ace_ala_nme_pm6_09.inp 11 2e-07
|
|||
ace_ala_nme_pm6_10.inp 11 5e-07
|
||||
ace_ala_nme_pm6_11.inp 11 5e-07
|
||||
ace_ala_nme_pm6_12.inp 11 5e-07
|
||||
H2O-32-dftb-trs4.inp 11
|
||||
H2O-32-dftb-ls-5.inp 11
|
||||
H2O-32-dftb-ls-6.inp 11
|
||||
H2O-32-dftb-trs4.inp 11 1.0E-14 -32.574189343452822
|
||||
H2O-32-dftb-ls-5.inp 11 1.0E-14 -65.156509314841770
|
||||
H2O-32-dftb-ls-6.inp 11 1.0E-14 -65.156510081939558
|
||||
|
|
|
|||
|
|
@ -1,10 +1,10 @@
|
|||
H2O-32-dftb-ls-7.inp 11
|
||||
H2O-32-dftb-ls-8.inp 11
|
||||
H2O-32-dftb-trs4-dyn.inp 11
|
||||
H2O-32-dftb-ls-7.inp 11 1.0E-14 -65.156510080779526
|
||||
H2O-32-dftb-ls-8.inp 11 1.0E-14 -65.156510021980381
|
||||
H2O-32-dftb-trs4-dyn.inp 11 1.0E-14 -32.574189343452822
|
||||
H2_curvy-1.inp 11 1e-13
|
||||
H2_curvy-2.inp 11 1e-13
|
||||
H2_curvy-3.inp 11 1e-13
|
||||
H2O-chebyshev-01.inp 11
|
||||
H2O-chebyshev-01.inp 11 1.0E-14 -32.574187904318592
|
||||
H2O-dft-ecube.inp 11 1e-13
|
||||
H2O-dipole.inp 39
|
||||
H2O-restart-write.inp 11 1e-13
|
||||
|
|
@ -12,7 +12,7 @@ H2O-restart-read.inp 11 3e-13
|
|||
H2O-restart-read-curvy.inp 11 8e-14
|
||||
H2O-curvy-prop.inp 11 1e-13
|
||||
H2O-dftb-tc2-1.inp 11 1e-13
|
||||
H2O-dftb-tc2-2.inp 11 1e-13
|
||||
H2O-dftb-tc2-2.inp 11 1e-13 -65.156510244776712
|
||||
ch4_DIIS-TRS4.inp 11
|
||||
cho_DIIS-TRS4.inp 11
|
||||
C_TRS4.inp 11 2e-04
|
||||
|
|
|
|||
|
|
@ -1,2 +1,2 @@
|
|||
H2O_B2PLYP_D3.inp 11 6e-14
|
||||
CH3_B2PLYP_allelec.inp 11 3e-13
|
||||
CH3_B2PLYP_allelec.inp 11 3e-13 -39.776989558289102
|
||||
|
|
|
|||
|
|
@ -1 +1 @@
|
|||
H2.inp 11 2e-14
|
||||
H2.inp 11 2e-14 -1.057694740362194
|
||||
|
|
|
|||
|
|
@ -5,17 +5,17 @@
|
|||
# for details see cp2k/tools/do_regtest
|
||||
# tests GAPW GTH and ALL
|
||||
#XAS
|
||||
CO.inp 1 8e-14
|
||||
CO_xastphh.inp 1 1e-13
|
||||
CO_xastphh_r.inp 1 5e-14
|
||||
CO_xastpfh.inp 1 6e-14
|
||||
CO.inp 1 8e-14 -110.24233126964519
|
||||
CO_xastphh.inp 1 1e-13 -100.25171069154892
|
||||
CO_xastphh_r.inp 1 5e-14 -90.51322995242667
|
||||
CO_xastpfh.inp 1 6e-14 -79.09997117400218
|
||||
# density mixing
|
||||
c8_pmix_gapw_all.inp 1 4e-04
|
||||
c8_pmix_gapw_all_xashh.inp 1 1e-04
|
||||
c8_broy_gapw_all.inp 1 1e-13
|
||||
c8_broy_gapw_all_xashh.inp 1 2e-11
|
||||
c8_broy_gapw_all.inp 1 1e-13 -303.71941950903482
|
||||
c8_broy_gapw_all_xashh.inp 1 2e-11 -294.82581230893271
|
||||
# different scf_env
|
||||
CO_xastpfh_gsot.inp 1 8e-14
|
||||
CO_xastpfh_gsot.inp 1 8e-14 -79.09997113686542
|
||||
# XAS TP choice of core occ from input
|
||||
CO_xastpflex.inp 1 8e-14
|
||||
CO_xastpflex_c0.3l0.7.inp 1 1e-05
|
||||
|
|
|
|||
|
|
@ -6,9 +6,9 @@
|
|||
# tests GAPW GTH and ALL
|
||||
# High-spin restricted open Kohn-Sham
|
||||
Li-ROKS.inp 1 3e-14
|
||||
NO2-ROKS.inp 1
|
||||
NO2-ROKS.inp 1 1.0E-14 -203.77833570927365
|
||||
# Level-shifting for ROKS
|
||||
C-levelshift.inp 1 1e-13
|
||||
# Check restart for nmo = 0
|
||||
H2-pbe-restart-run.inp 1 6e-13
|
||||
H2-pbe-restart-rerun.inp 1 7e-13
|
||||
H2-pbe-restart-run.inp 1 6e-13 -0.60698327541571
|
||||
H2-pbe-restart-rerun.inp 1 7e-13 -0.60698327541577
|
||||
|
|
|
|||
|
|
@ -5,9 +5,9 @@
|
|||
# for details see cp2k/tools/do_regtest
|
||||
# tests GAPW GTH and ALL
|
||||
#XAS
|
||||
CO.inp 1 2e-12
|
||||
CO_xastpxhh.inp 1 1e-10
|
||||
CO_xastpval.inp 1 3e-11
|
||||
CO.inp 1 2e-12 -113.27555193628908
|
||||
CO_xastpxhh.inp 1 1e-10 -103.60211898340968
|
||||
CO_xastpval.inp 1 3e-11 -113.27555193676139
|
||||
CO_xastpxhh_loclist.inp 1 2e-08
|
||||
CO_xes_core1homo0.inp 1 3e-10
|
||||
CO_xes_core0.5.inp 1 3e-10
|
||||
|
|
|
|||
|
|
@ -7,17 +7,17 @@
|
|||
#XAS
|
||||
CO.inp 1
|
||||
CO_xastpxfh.inp 1 8e-10
|
||||
CO_xastpxfh_locall.inp 1 4e-12
|
||||
CO_xastpxfh_150Ry.inp 1 2e-12
|
||||
CO_xastpxfh_locall.inp 1 4e-12 -92.76703520816123
|
||||
CO_xastpxfh_150Ry.inp 1 2e-12 -92.83674249641638
|
||||
#bug fix gpw_type
|
||||
H2O_gpw.inp 1 2e-13
|
||||
H2O_gpw.inp 1 2e-13 -17.10774257571033
|
||||
#bug fix perdew_zunger
|
||||
Ne-BP.inp 1
|
||||
Ne-BP.inp 1 1.0E-14 -128.04346039645392
|
||||
# mixed GPW/FULL_GAPW run
|
||||
H2O_gpw_full_gapw.inp 1 2e-13
|
||||
H2O_Onopaw.inp 1 2e-13
|
||||
H2O_gpw_full_gapw.inp 1 2e-13 -17.10774257571033
|
||||
H2O_Onopaw.inp 1 2e-13 -17.10774257571033
|
||||
H2O_allnopaw.inp 1 5e-12
|
||||
H2O_Hnopaw_pp.inp 1 2e-12
|
||||
H2O_Hnopaw_pp.inp 1 2e-12 -14.67461488546443
|
||||
H_hf_gapw_forcepaw.inp 1 1e-13
|
||||
H_hf_gapw_nopaw.inp 1 7e-13
|
||||
H_hf_gapw_nopaw_full.inp 1 7e-13
|
||||
|
|
|
|||
|
|
@ -6,31 +6,31 @@
|
|||
# tests GAPW GTH and ALL
|
||||
H2O-gapw-gth.inp 1 3e-14
|
||||
H2O-gapw-all.inp 1
|
||||
H2O-gapw-all_localize.inp 23
|
||||
H2O-gapw-all_localize_crazy.inp 23
|
||||
H2O-gapw-all_localize.inp 23 1.0E-14 7.0288209649
|
||||
H2O-gapw-all_localize_crazy.inp 23 1.0E-14 7.0288209644
|
||||
H2O-gapw-all_loc_list.inp 23 2e-10
|
||||
H2O-gapwxc-gth.inp 1 2e-13
|
||||
H2O-gapwxc-gth.inp 1 2e-13 -17.16421780562204
|
||||
# test with presence of soft S
|
||||
H2S-gapw.inp 1 9e-14
|
||||
# tests GAPW 6-311++G(3df,3pd)
|
||||
HF_gapw_all_LB.inp 1 4e-13
|
||||
# tests GAPW 6-311++G(3df,3pd) and LSD
|
||||
OF_gapw_all_lsd_LB.inp 1 9e-14
|
||||
OF_gapw_all_lsd_LB.inp 1 9e-14 -174.10093736583187
|
||||
# keep special case alive
|
||||
H-gapw-all.inp 1 2e-13
|
||||
# test the full_all with LSD and GAPW
|
||||
He2-all.inp 1 3e-13
|
||||
He2-all-md.inp 1 2e-13
|
||||
He2-all.inp 1 3e-13 -5.00398521082516
|
||||
He2-all-md.inp 1 2e-13 -5.02915069972336
|
||||
# new option : stride_xyz
|
||||
H2O-gapw-gth-pvh.inp 1 3e-14
|
||||
# localization with non orthorhombic cell
|
||||
H2O-gapw-all_noortho.inp 1
|
||||
H2O-gapw-all_localize_noortho.inp 23 3e-11
|
||||
H2O-gapw-all_localize_crazy_noortho.inp 23
|
||||
H2O-gapw-all_noortho.inp 1 1.0E-14 -75.88145710711659
|
||||
H2O-gapw-all_localize_noortho.inp 23 3e-11 7.0317611595
|
||||
H2O-gapw-all_localize_crazy_noortho.inp 23 1.0E-14 7.0317611684
|
||||
# TPSS functional
|
||||
Be_GAPW.inp 1 7e-13
|
||||
Be_GAPW.inp 1 7e-13 -14.78551249375846
|
||||
# Single atom isolated function
|
||||
Na_atom.inp 1 5e-13
|
||||
Na_atom.inp 1 5e-13 -154.80563524480456
|
||||
#
|
||||
h2o_dist.inp 1 3e-13
|
||||
H2S-gapw-gop.inp 1 2e-13
|
||||
|
|
|
|||
|
|
@ -3,23 +3,23 @@
|
|||
# e.g. 0 means do not compare anything, running is enough
|
||||
# 1 compares the last total energy in the file
|
||||
# for details see cp2k/tools/do_regtest
|
||||
Ar.inp 1 3e-13
|
||||
NO2_lsd.inp 1 5e-14
|
||||
Ar.inp 1 3e-13 -21.04944232945006
|
||||
NO2_lsd.inp 1 5e-14 -41.80953286582599
|
||||
#QS
|
||||
Ar-2.inp 1 3e-13
|
||||
Ar-3.inp 1 7e-13
|
||||
Ar-2.inp 1 3e-13 -21.04944232945005
|
||||
Ar-3.inp 1 7e-13 -21.04610871679239
|
||||
H2O_tddfpt.inp 0
|
||||
H2O-tddfpt-saop.inp 1 1e-13
|
||||
Ar-4.inp 1 4e-13
|
||||
Ar-5.inp 1 4e-13
|
||||
pyridine.inp 1 2e-13
|
||||
Ar-12.inp 1
|
||||
Ar-4.inp 1 4e-13 -21.02354170107187
|
||||
Ar-5.inp 1 4e-13 -20.99356122928001
|
||||
pyridine.inp 1 2e-13 -57.88808974545670
|
||||
Ar-12.inp 1 1.0E-14 -20.98454532826576
|
||||
# these should in fact have all 'identical' energies
|
||||
Ar-6.inp 1 2e-13
|
||||
Ar-7.inp 1 2e-13
|
||||
Ar-8.inp 1 2e-13
|
||||
Ar-6.inp 1 2e-13 -63.10192149441763
|
||||
Ar-7.inp 1 2e-13 -63.10192149441760
|
||||
Ar-8.inp 1 2e-13 -63.10192149441760
|
||||
#
|
||||
Ar-9.inp 1 2e-13
|
||||
Ar-9.inp 1 2e-13 -63.29915445065510
|
||||
Ar-10.inp 1 2e-13
|
||||
Ar-11.inp 1 2e-13
|
||||
# b97grimme and electronic kineitc energy
|
||||
|
|
@ -28,39 +28,39 @@ Ar-13.inp 1 8e-13
|
|||
K2.inp 1 1e-12
|
||||
H2.inp 1
|
||||
# printing of structure data
|
||||
H2O-geoopt.inp 1 4e-14
|
||||
H2O-fixed.inp 1
|
||||
h2o_dip_berry.inp 17
|
||||
h2o_dip_iso.inp 17
|
||||
H2O-geoopt.inp 1 4e-14 -17.15265558923487
|
||||
H2O-fixed.inp 1 1.0E-14 -17.15247383311388
|
||||
h2o_dip_berry.inp 17 1.0E-14 2.91646264
|
||||
h2o_dip_iso.inp 17 1.0E-14 2.88539712
|
||||
#pre-processor
|
||||
H2-inpp.inp 0
|
||||
# vdW correction
|
||||
vdW_PP_GRIMME.inp 33
|
||||
vdW_PP_GRIMME.inp 33 1.0E-14 -0.00291071418172
|
||||
# core_ppl on grid
|
||||
core_pp_1.inp 1 8e-14
|
||||
core_pp_2.inp 1 3e-14
|
||||
core_pp_1.inp 1 8e-14 -17.06757315994577
|
||||
core_pp_2.inp 1 3e-14 -16.52445513774770
|
||||
# vdW correction
|
||||
vdW_PP_GRIMME_p1.inp 33
|
||||
vdW_PP_GRIMME_p2.inp 33
|
||||
vdW_PP_GRIMME_p1.inp 33 1.0E-14 -0.00136518419307
|
||||
vdW_PP_GRIMME_p2.inp 33 1.0E-14 -0.03685997321302
|
||||
# finer xc grids
|
||||
Ar-fine-1.inp 1 4e-14
|
||||
Ar-fine-1.inp 1 4e-14 -21.10344502369165
|
||||
# a basis none first kind
|
||||
H2O-none.inp 1 3e-14
|
||||
H2O-none.inp 1 3e-14 -17.64549036281212
|
||||
# extended pseudopotentials
|
||||
h4.t1.inp 1
|
||||
h4.t2.inp 1 2e-13
|
||||
h4.t3.inp 1 9e-14
|
||||
h4.t1.inp 1 1.0E-14 -2.09271001057167
|
||||
h4.t2.inp 1 2e-13 -1.16908577342979
|
||||
h4.t3.inp 1 9e-14 -2.02728809228231
|
||||
h4.t4.inp 1 5e-14
|
||||
h4.t5.inp 1
|
||||
h2.t1.inp 1 9e-14
|
||||
h4.t5.inp 1 1.0E-14 -2.09271001057167
|
||||
h2.t1.inp 1 9e-14 -1.13667556231480
|
||||
h2.t2.inp 1 5e-14
|
||||
# EV93 xc functional
|
||||
Li2-0-SCF-PBE.inp 53
|
||||
Li2-1-nSCF-EV.inp 53
|
||||
Li2-2-nSCF-EV93.inp 53
|
||||
Li2-3-nSCF-EV93.inp 52
|
||||
Li2-4-nSCF-EV93.inp 48
|
||||
Li2-1-nSCF-EV.inp 53 1.0E-14 -3.56444711606907
|
||||
Li2-2-nSCF-EV93.inp 53 1.0E-14 -3.88603502173859
|
||||
Li2-3-nSCF-EV93.inp 52 1.0E-14 0.054495957291
|
||||
Li2-4-nSCF-EV93.inp 48 1.0E-14 -0.128988862489
|
||||
# debug
|
||||
Ne_debug.inp 1 1e-13
|
||||
Ne_debug.inp 1 1e-13 -34.33457110273914
|
||||
# ghost md
|
||||
ghost_md.inp 1
|
||||
|
|
|
|||
|
|
@ -7,11 +7,11 @@
|
|||
H2-vib.inp 8
|
||||
# test thermostats
|
||||
H2O-2.inp 1 3e-14
|
||||
H2O-3.inp 1 4e-14
|
||||
H2O-4.inp 1 3e-14
|
||||
H2O-3.inp 1 4e-14 -17.14553123459409
|
||||
H2O-4.inp 1 3e-14 -17.14677584574921
|
||||
# core ham bug
|
||||
ZrO.inp 1 5e-14
|
||||
# new xc routines
|
||||
Ar-12.inp 1 3e-13
|
||||
Ar-13.inp 1 8e-13
|
||||
Ar-13.inp 1 8e-13 -21.12624107439710
|
||||
# Metadynamics and restart of metadynamics
|
||||
|
|
|
|||
|
|
@ -1,17 +1,17 @@
|
|||
H2O-meta_kinds.inp 1 4e-14
|
||||
H2O-meta.inp 1
|
||||
H2O-meta.inp 1 1.0E-14 -17.16168353864566
|
||||
H2O-meta_res0.inp 1 4e-14
|
||||
H2O-meta_res1.inp 1 3e-14
|
||||
H2O-meta_res2.inp 1
|
||||
H2O-meta_res3.inp 1 3e-14
|
||||
H2O-meta_res2.inp 1 1.0E-14 -17.16019189138901
|
||||
H2O-meta_res3.inp 1 3e-14 -17.16211383661781
|
||||
# tpss
|
||||
H2O-tpss.inp 1 2e-13
|
||||
H2O-tpss.inp 1 2e-13 -34.47559200675199
|
||||
# tpss new input
|
||||
H2O-tpss_new.inp 1 2e-13
|
||||
H2O-tpss_new.inp 1 2e-13 -34.47559200675199
|
||||
# farming
|
||||
farming.inp 0
|
||||
#more checking on metadynamics RESTART
|
||||
H2O-meta_coord.inp 2
|
||||
H2O-meta_coord_1.inp 2
|
||||
H2O-meta_coord_2.inp 2
|
||||
H2O-meta_coord.inp 2 1.0E-14 -0.171568202244E+02
|
||||
H2O-meta_coord_1.inp 2 1.0E-14 -0.171612333222E+02
|
||||
H2O-meta_coord_2.inp 2 1.0E-14 -0.171568200698E+02
|
||||
#dimer with nested IO iteration levels
|
||||
|
|
|
|||
|
|
@ -1,18 +1,18 @@
|
|||
hcn_ts.inp 7 3e-10
|
||||
hcn_ts_r.inp 7 1e-07
|
||||
# chain of two coordination numbers
|
||||
hcn_md.inp 1 2e-14
|
||||
hcn_md.inp 1 2e-14 -16.50121471894402
|
||||
hcn_meta_coord.inp 1 4e-14
|
||||
hcn_meta_chaincoord.inp 1 7e-14
|
||||
hcn_meta_chaincoord_kind.inp 1 1E-13
|
||||
hcn_meta_chaincoord.inp 1 7e-14 -16.64019903526744
|
||||
hcn_meta_chaincoord_kind.inp 1 1E-13 -16.64019903526744
|
||||
# Population colvar
|
||||
H2O_meta_pop.inp 1 5e-08
|
||||
# Metadynamics with langevin on COLVAR
|
||||
H2O_meta_langevin.inp 1 2e-07
|
||||
#gyration radius
|
||||
Au13ico_mtd.inp 1 2e-13
|
||||
Au13ico_mtd.inp 1 2e-13 -433.32356092160364
|
||||
# rmsd AB
|
||||
Au12_rmsd_AB_mtd.inp 1 3e-11
|
||||
Au12_rmsd_A_mtd.inp 1 2e-11
|
||||
Au12_rmsd_AB_mtd.inp 1 3e-11 -397.79483290645879
|
||||
Au12_rmsd_A_mtd.inp 1 2e-11 -397.77606666203451
|
||||
# tpss new input
|
||||
H2O-tpss_lsd.inp 1 3e-13
|
||||
H2O-tpss_lsd.inp 1 3e-13 -34.34058398102035
|
||||
|
|
|
|||
|
|
@ -13,55 +13,55 @@ He2H-bloechl-md.inp 1 2e-11
|
|||
He2H-bloechl.inp 1 4e-12
|
||||
H2O-bloechl.inp 1 1e-13
|
||||
H2O-bloechl-Spl.inp 1 2e-14
|
||||
H2O-bloechl-restraint.inp 1 3e-12
|
||||
H2O-bloechl-restraint.inp 1 3e-12 -17.14839328273856
|
||||
# S**2
|
||||
CN.inp 4
|
||||
CN.inp 4 1.0E-14 0.751382
|
||||
# testing of distributed rs grids
|
||||
rsgrid-dist-1.inp 1 4e-14
|
||||
rsgrid-dist-1.inp 1 4e-14 -1.71460240489808
|
||||
#BSSE
|
||||
2H2O_bsse.inp 5
|
||||
2H2O_bsse_r.inp 5
|
||||
2H2O_bsse.inp 5 1.0E-14 -0.000221
|
||||
2H2O_bsse_r.inp 5 1.0E-14 -0.000221
|
||||
# This file is created from the previous run..
|
||||
#H2O-1_3.restart 5
|
||||
3H2O_bsse.inp 5
|
||||
3H2O_bsse_multi_LIST.inp 5
|
||||
OH-H2O-bsse.inp 5
|
||||
3H2O_bsse.inp 5 1.0E-14 -1.271091
|
||||
3H2O_bsse_multi_LIST.inp 5 1.0E-14 -1.271091
|
||||
OH-H2O-bsse.inp 5 1.0E-14 -0.112213
|
||||
# Langevin dynamics
|
||||
H2O-langevin-1.inp 1
|
||||
H2O-langevin-2.inp 1
|
||||
H2O-langevin-1.inp 1 1.0E-14 -17.14549194477159
|
||||
H2O-langevin-2.inp 1 1.0E-14 -17.14566019283182
|
||||
#Ref grid
|
||||
H2O-ref-1.inp 1
|
||||
H2O-ref-2.inp 1 3e-14
|
||||
H2O-ref-2.inp 1 3e-14 -17.14023455852142
|
||||
# All-to-all single communication in parallel runs
|
||||
H2O-ata.inp 1 1e-08
|
||||
# Lowdin charges
|
||||
CN-lowdin.inp 41
|
||||
CN-lowdin.inp 41 1.0E-14 1.000000
|
||||
# High-spin restricted open Kohn-Sham
|
||||
H-ROKS.inp 1 4e-14
|
||||
N-ROKS.inp 1 2e-13
|
||||
O2-ROKS.inp 1
|
||||
N-ROKS.inp 1 2e-13 -9.72861898224368
|
||||
O2-ROKS.inp 1 1.0E-14 -31.86289250210089
|
||||
# Onsager Model
|
||||
H+solv1.inp 1 1e-12
|
||||
H2O-solv.inp 1 1e-13
|
||||
H2O-solv2.inp 1 1e-13
|
||||
H2O-solv.inp 1 1e-13 -14.76967241568809
|
||||
H2O-solv2.inp 1 1e-13 -14.76967241568809
|
||||
#XC_FUN NONE
|
||||
H2O-xc_none.inp 1 2e-14
|
||||
H2O-xc_none.inp 1 2e-14 -13.34544335665420
|
||||
# ghost atom dynamics
|
||||
dynamics.inp 1 3e-11
|
||||
# RESP charges
|
||||
CH3OH.inp 0
|
||||
# distributed non-ortho grids
|
||||
rsgrid-dist-2.inp 1 3e-14
|
||||
rsgrid-dist-2.inp 1 3e-14 -17.15330028494082
|
||||
# also write wavefunctions
|
||||
rsgrid-dist-3.inp 1 3e-14
|
||||
# ghost atom dynamics at high cutoff highlights problems
|
||||
dynamics-2.inp 1 2e-13
|
||||
ghost_overlap.inp 1 7e-14
|
||||
ghost_overlap_vdw.inp 1 7e-14
|
||||
ghost_overlap.inp 1 7e-14 -17.10554012837765
|
||||
ghost_overlap_vdw.inp 1 7e-14 -17.10561529908495
|
||||
# Population analyses
|
||||
NO2-mulliken.inp 41
|
||||
NO2-lowdin.inp 41
|
||||
NO2-mulliken.inp 41 1.0E-14 1.000000
|
||||
NO2-lowdin.inp 41 1.0E-14 1.000000
|
||||
# Test the new option relax_multiplicity
|
||||
O2-UKS-GPW-relax_multip.inp 1
|
||||
O2-UKS-GPW-relax_multip.inp 1 1.0E-14 -31.86509210046759
|
||||
H2O-UKS-GPW-relax_multip.inp 1 1e-13
|
||||
O2-UKS-OTdiag-relax_multip.inp 1 5e-14
|
||||
|
|
|
|||
|
|
@ -6,59 +6,59 @@
|
|||
# isokinetic ensemble
|
||||
H2O-5.inp 1 2e-14
|
||||
# the added_MOs keyword
|
||||
H2O-6.inp 1 2e-14
|
||||
H2O-6.inp 1 2e-14 -17.14603641576940
|
||||
# tests BFGS and LBFGS and CG
|
||||
H2-geo-1.inp 1 1E-11
|
||||
H2-geo-2.inp 1
|
||||
H2-geo-3.inp 1 4e-14
|
||||
H2-geo-4.inp 1 1E-13
|
||||
H2-geo-5.inp 1 1E-11
|
||||
H2-geo-2.inp 1 1.0E-14 -1.12365243716354
|
||||
H2-geo-3.inp 1 4e-14 -1.12364549811055
|
||||
H2-geo-4.inp 1 1E-13 -1.09108573590439
|
||||
H2-geo-5.inp 1 1E-11 -1.15154865141102
|
||||
# some problems with CU
|
||||
Cu.inp 1
|
||||
Cu.inp 1 1.0E-14 -64.51883511637986
|
||||
# test derivatives and keywords
|
||||
H2O-debug-1.inp 1
|
||||
H2O-debug-2.inp 1
|
||||
H2O-debug-3.inp 1 4e-14
|
||||
H2O-debug-4.inp 1 4e-14
|
||||
H2O-debug-1.inp 1 1.0E-14 -8.12084591824419
|
||||
H2O-debug-2.inp 1 1.0E-14 -16.00183627256370
|
||||
H2O-debug-3.inp 1 4e-14 -15.74262975087415
|
||||
H2O-debug-4.inp 1 4e-14 -15.74262975087415
|
||||
# new colvar
|
||||
C2H4-meta.inp 1 7e-14
|
||||
C2H4-meta.inp 1 7e-14 -14.34735860769307
|
||||
# improved atomic_kind
|
||||
test-pdb.inp 1 4e-14
|
||||
test-pdb.inp 1 4e-14 -115.77996962493103
|
||||
# Spin density DDAP charges
|
||||
H2O+SC.inp 0
|
||||
# spin restraint
|
||||
spin_restraint.inp 1 8e-11
|
||||
#New grouping colvar
|
||||
H2O-meta_g.inp 1
|
||||
H2O-meta_g.inp 1 1.0E-14 -17.16168353864566
|
||||
#Colvar for hydronium
|
||||
H2O-meta_hydro.inp 1 4e-14
|
||||
#NPT ensemble with QS
|
||||
H2O-7.inp 1 3e-14
|
||||
H2O-7.inp 1 3e-14 -17.14737299477585
|
||||
#test wavelet based poisson solver for different boundary conditions
|
||||
H2O_wavelet_free.inp 1 1e-13
|
||||
H2O_wavelet_free2.inp 1 3e-14
|
||||
H2O_wavelet_XZ.inp 1
|
||||
H2O_wavelet_XZ.inp 1 1.0E-14 -16.58705134777258
|
||||
#function to compute splined values - distributed grids
|
||||
NO2-EFG-1.inp 19 5e-12
|
||||
H2O-8.inp 1 2e-13
|
||||
H2O-8.inp 1 2e-13 -16.99998000521669
|
||||
H2O-9.inp 1 2e-13
|
||||
# a system with a very small (1x1) KS matrix
|
||||
H.inp 1 2e-13
|
||||
H.inp 1 2e-13 -0.40345508311902
|
||||
# one (ghost) atom has no basis set associated
|
||||
basis_none_1.inp 1 3e-12
|
||||
basis_none_2.inp 1 1e-12
|
||||
basis_none_2.inp 1 1e-12 -17.11076702829529
|
||||
# cell opt with a restart
|
||||
cell-1.inp 7
|
||||
cell-2.inp 7
|
||||
cell-1.inp 7 1.0E-14 -21.0495583581
|
||||
cell-2.inp 7 1.0E-14 -21.0496558677
|
||||
#multiple ddapc restraints
|
||||
He3_multi_ddapc.inp 1 3e-09
|
||||
#many added MOS with LSD
|
||||
N.inp 1 2e-13
|
||||
N_notfixedMM.inp 1 2e-13
|
||||
N.inp 1 2e-13 -9.66927782728161
|
||||
N_notfixedMM.inp 1 2e-13 -9.66080048623250
|
||||
#new diagonalization
|
||||
h2o-otdiag.inp 1 4e-13
|
||||
h2o-diag.inp 1 6e-14
|
||||
h2o-diag-sub.inp 1 6e-14
|
||||
h2o-diag-sub.inp 1 6e-14 -17.10796281400148
|
||||
h2o-otdiag-lsd.inp 1 1E-13
|
||||
#external electrostatic field
|
||||
H2O-extpot.inp 11 4e-14
|
||||
|
|
|
|||
|
|
@ -15,7 +15,7 @@ si8_pulay_reduce.inp 1 1e-13
|
|||
si8_pulay_restore.inp 1 1e-13
|
||||
si8_pulay_inverse.inp 1 9e-14
|
||||
si8_pulay_inv_dbcsr.inp 1 3e-13
|
||||
si8_pulay_off.inp 1 5e-13
|
||||
si8_pulay_off.inp 1 5e-13 -33.01431207828869
|
||||
#
|
||||
si8_pmix_nosmear_mocubes.inp 1 5e-13
|
||||
si8_pulay_mocubes.inp 1 5e-13
|
||||
si8_pmix_nosmear_mocubes.inp 1 5e-13 -31.18760296982239
|
||||
si8_pulay_mocubes.inp 1 5e-13 -31.16058546016065
|
||||
|
|
|
|||
|
|
@ -1,8 +1,8 @@
|
|||
si8_lsd_broy_wc_rst.inp 23 1e-09
|
||||
si8_lsd_broy_wc_list.inp 23 2e-10
|
||||
si8_lsd_broy_wc_list_rst.inp 23 2e-10
|
||||
si8_lsd_broy_fm0.2.inp 48
|
||||
si8_lsd_broy_fm0.2.inp 48 1.0E-14 -0.049499
|
||||
#
|
||||
c8_kerker.inp 1 1e-13
|
||||
c8_pmix.inp 1 2e-13
|
||||
c8_kerker.inp 1 1e-13 -44.11857262373198
|
||||
c8_pmix.inp 1 2e-13 -43.56688822488132
|
||||
c8_pmix_gapw.inp 1 5e-14
|
||||
|
|
|
|||
|
|
@ -1,10 +1,10 @@
|
|||
c8_kerker_gapw.inp 1 5e-14
|
||||
c8_kerker_gapw.inp 1 5e-14 -41.63368236394499
|
||||
#
|
||||
c8_broy.inp 1 1e-13
|
||||
c8_broy.inp 1 1e-13 -43.77742436719371
|
||||
c8_broy_gop.inp 1 9e-07
|
||||
c8_broy_gapw.inp 1 4e-14
|
||||
c8_broy_gapw.inp 1 4e-14 -41.32902085078769
|
||||
c8_broy_gapw_gop.inp 1 1E-6
|
||||
# NLCC corrected pseudos with forces
|
||||
Ne_nlcc_md.inp 1 5e-14
|
||||
# diagonalization library
|
||||
c8_broy_elpa.inp 1 1e-13
|
||||
c8_broy_elpa.inp 1 1e-13 -43.77742436719360
|
||||
|
|
|
|||
|
|
@ -1,10 +1,10 @@
|
|||
# Krylov space refiniment
|
||||
si8_pmix_otdiag.inp 1 7e-14
|
||||
si8_pmix_otdiag.inp 1 7e-14 -30.94979216408640
|
||||
si8_broy_kry.inp 1 2e-10
|
||||
si8_broy_kry_r.inp 1 3e-11
|
||||
#metadyn with min displacement
|
||||
H2O-meta-mindisp.inp 2
|
||||
H2O-meta-mindisp2.inp 2
|
||||
H2O-meta-mindisp.inp 2 1.0E-14 -0.171442928644E+02
|
||||
H2O-meta-mindisp2.inp 2 1.0E-14 -0.171500041399E+02
|
||||
# smearing and g-space mixing with LSD
|
||||
si8_broy_lsd.inp 1
|
||||
md-01.inp 2
|
||||
si8_broy_lsd.inp 1 1.0E-14 -31.14863007675815
|
||||
md-01.inp 2 1.0E-14 -0.116386167908E+01
|
||||
|
|
|
|||
|
|
@ -1,17 +1,17 @@
|
|||
# bugs in berry phase dipole
|
||||
bug_ai_moments.inp 39
|
||||
bug_ai_moments.inp 39 1.0E-14 0.28412120
|
||||
#
|
||||
si8_broy_stm.inp 1 2e-13
|
||||
si8_broy_stm.inp 1 2e-13 -30.92831593721609
|
||||
si8_broy_wc.inp 23 2e-06
|
||||
si8_broy_wc_crazy.inp 23 1e-06
|
||||
si8_broy_wc_crazy_ene.inp 23 3e-12
|
||||
si8_broy_wc_crazy_ene.inp 23 3e-12 154.1072048765
|
||||
# block Davidson diagonalization
|
||||
si8_broy_dav_t300.inp 1 3e-12
|
||||
si8_broy_dav_t300_r.inp 1 7e-14
|
||||
si8_broy_dav_t5000_r.inp 1 2e-10
|
||||
si8_broy_dav_t300_lsd.inp 1 1e-13
|
||||
si8_broy_dav_t300_lsd.inp 1 1e-13 -30.97300207003608
|
||||
si8_broy_std_md.inp 1 3e-14
|
||||
si8_broy_dav_md.inp 1 1E-13
|
||||
si8_broy_davsparse_md.inp 1 5e-14
|
||||
si8_broy_davsparse_md.inp 1 5e-14 -31.06607603273009
|
||||
#
|
||||
si8_broy_ch.inp 1 3e-14
|
||||
si8_broy_ch.inp 1 3e-14 -30.95911274380945
|
||||
|
|
|
|||
|
|
@ -3,7 +3,7 @@
|
|||
# see regtest/TEST_FILES
|
||||
H2O-trunc-2.inp 1 5e-11
|
||||
H2O-trunc-auto.inp 1 5e-11
|
||||
H2O-coul-0.inp 1
|
||||
H2O-coul-0.inp 1 1.0E-14 -76.02314790926955
|
||||
H2O-trunc-auto-md.inp 2 3e-10
|
||||
CH3-trunc-auto.inp 1 8e-11
|
||||
CH3-trunc-1.inp 1 2e-10
|
||||
|
|
|
|||
|
|
@ -1,9 +1,9 @@
|
|||
# runs are executed in the same order as in this file
|
||||
# the second field tells which test should be run in order to compare with the last available output
|
||||
# see regtest/TEST_FILES
|
||||
CH3-HSE06.inp 1 3e-13
|
||||
CH3-HSE06.inp 1 3e-13 -7.36850965923357
|
||||
CH3-PBE0.inp 1 1e-13
|
||||
CH3-PBE0_TC.inp 1 1e-13
|
||||
CH4-HSE06.inp 1 2e-13
|
||||
CH4-PBE0.inp 1 2e-13
|
||||
CH4-PBE0_TC.inp 1 2e-13
|
||||
CH4-HSE06.inp 1 2e-13 -8.07752172788651
|
||||
CH4-PBE0.inp 1 2e-13 -8.07859057532626
|
||||
CH4-PBE0_TC.inp 1 2e-13 -8.06493647364573
|
||||
|
|
|
|||
|
|
@ -1,12 +1,12 @@
|
|||
# runs are executed in the same order as in this file
|
||||
# the second field tells which test should be run in order to compare with the last available output
|
||||
# see regtest/TEST_FILES
|
||||
H2O-hfx-1.inp 1
|
||||
H2O-hfx-2.inp 1
|
||||
H2O-hfx-3.inp 1 6e-14
|
||||
CH-hfx-md.inp 2 1e-11
|
||||
H2O-hfx-1.inp 1 1.0E-14 -75.88215402262148
|
||||
H2O-hfx-2.inp 1 1.0E-14 -75.88215402262149
|
||||
H2O-hfx-3.inp 1 6e-14 -75.90339017119409
|
||||
CH-hfx-md.inp 2 1e-11 -0.382647034597E+02
|
||||
CH-hfx-md-2.inp 2 1e-11
|
||||
H2O_pw.inp 22
|
||||
H2O_pw.inp 22 1.0E-14 -3.7204188635
|
||||
4H2O-disk.inp 1 2e-13
|
||||
4H2O-mix-disk-ram.inp 1 2e-13
|
||||
4H2O-mix-disk-ram-on-the-fly.inp 1 2e-13
|
||||
|
|
@ -14,6 +14,6 @@ H2O-hfx-emd.inp 2
|
|||
H2O-hfx-emd-restart.inp 2 1E-11
|
||||
H2O-hfx-atprop.inp 1 8e-14
|
||||
H2O-hfx-ls-emd.inp 2
|
||||
H2O-hfx-ls-rtp.inp 1
|
||||
H2O-hfx-ls-rtp-bch.inp 1
|
||||
H2O-hfx-ls-rtp.inp 1 1.0E-14 -16.8398077850
|
||||
H2O-hfx-ls-rtp-bch.inp 1 1.0E-14 -16.8398077850
|
||||
H2O-hfx-ls-emd-bch.inp 2
|
||||
|
|
|
|||
|
|
@ -1,13 +1,13 @@
|
|||
# runs are executed in the same order as in this file
|
||||
# the second field tells which test should be run in order to compare with the last available output
|
||||
# see regtest/TEST_FILES
|
||||
CH_BeckeRoussel_R_0.0.inp 1 2e-14
|
||||
CH_BeckeRoussel_R_1.0.inp 1 1E-13
|
||||
CH_BeckeRoussel_R_0.0.inp 1 2e-14 -5.83598205931219
|
||||
CH_BeckeRoussel_R_1.0.inp 1 1E-13 -5.19566047832476
|
||||
H2O_BeckeRoussel_R_0.0.inp 1
|
||||
H2O_BeckeRoussel_R_1.0.inp 1
|
||||
H2O_LDA_HOLE_T_C_LR_1.0.inp 1 3e-14
|
||||
H2O_BeckeRoussel_R_1.0.inp 1 1.0E-14 -13.79372850055908
|
||||
H2O_LDA_HOLE_T_C_LR_1.0.inp 1 3e-14 -13.38058290239775
|
||||
CH_LDA_HOLE_T_C_LR_1.0.inp 1 7e-11
|
||||
H2O_PBE_HOLE_T_C_LR_1.0.inp 1
|
||||
CH_PBE_HOLE_T_C_LR_1.0.inp 1 3e-11
|
||||
H2O_PBE_HOLE_T_C_LR_1.0.inp 1 1.0E-14 -13.36240854821465
|
||||
CH_PBE_HOLE_T_C_LR_1.0.inp 1 3e-11 -4.53250307835148
|
||||
CH_GV09_1.0.inp 1 7e-10
|
||||
H2O_GV09_1.0.inp 1 5e-14
|
||||
H2O_GV09_1.0.inp 1 5e-14 -13.36025091212364
|
||||
|
|
|
|||
|
|
@ -1,7 +1,7 @@
|
|||
H2O-hybrid-b3lyp-g03.inp 1 3e-14
|
||||
H2O-hybrid-b3lyp-g03.inp 1 3e-14 -76.41035425153540
|
||||
CH3-hybrid-b3lyp-lsd-g03.inp 1 1e-13
|
||||
CH3-hybrid-handh-lsd.inp 1 1e-13
|
||||
CH3-hybrid-handhlyp-lsd.inp 1 1e-13
|
||||
CH3-hybrid-pbe0-lsd.inp 1 1e-13
|
||||
NE-hybrid-HSE03-lda.inp 1 2e-14
|
||||
NE-hybrid-HSE06-lda.inp 1 9e-13
|
||||
NE-hybrid-HSE03-lda.inp 1 2e-14 -128.91384797313992
|
||||
NE-hybrid-HSE06-lda.inp 1 9e-13 -128.80112152310457
|
||||
|
|
|
|||
|
|
@ -1,9 +1,9 @@
|
|||
H2_PW_HFX.inp 22
|
||||
H2_PW_HFX.inp 22 1.0E-14 -0.7221763379
|
||||
CH4-PBE0_TC.inp 1 8e-14
|
||||
CH3-PBE0_TC.inp 1 6e-14
|
||||
CH3-PBE0_TC_LRC.inp 1 2e-14
|
||||
CH4-PBE0_TC_LRC.inp 1 7e-14
|
||||
CH4-PBE0_TC_LRC.inp 1 7e-14 -7.96099821194773
|
||||
farming-1.inp 0
|
||||
Ne_hybrid-rcam-b3lyp_tc.inp 1 1e-09
|
||||
Ne-periodic-shortrange.inp 1
|
||||
wB97X-V.inp 1 3e-13
|
||||
Ne-periodic-shortrange.inp 1 1.0E-14 -772.98184640121008
|
||||
wB97X-V.inp 1 3e-13 -1.12035349906292
|
||||
|
|
|
|||
|
|
@ -3,11 +3,11 @@
|
|||
# e.g. 0 means do not compare anything, running is enough
|
||||
# 1 compares the last total energy in the file
|
||||
# for details see cp2k/tools/do_regtest
|
||||
H2O-hybrid-b3lyp_libxc_uks.inp 1 3e-14
|
||||
H2O-hybrid-b3lyp_libxc_uks.inp 1 3e-14 -76.41035425153540
|
||||
H2O_pbe_libxc_tddfpt-s.inp 1 6e-14
|
||||
H2O_lda_libxc_tddfpt-s.inp 1
|
||||
H2O_pbe_libxc_tddfpt-t_uks.inp 1
|
||||
H2O-hybrid-b3lyp_libxc.inp 1 3e-14
|
||||
H2O-hybrid-b3lyp_libxc.inp 1 3e-14 -76.41035425153535
|
||||
H2O_lda_libxc_tddfpt-t_uks.inp 1
|
||||
H2O-tpssx_libxc.inp 1 3e-13
|
||||
diamond_br89_libxc_uks.inp 1 2e-14
|
||||
|
|
|
|||
|
|
@ -5,4 +5,4 @@
|
|||
# for details see cp2k/tools/do_regtest
|
||||
test-shrt.inp 0
|
||||
w3-filter.inp 1
|
||||
w3-filter-2.inp 1
|
||||
w3-filter-2.inp 1 1.0E-14 -78.30555080270769
|
||||
|
|
|
|||
|
|
@ -8,8 +8,8 @@
|
|||
H2He_tz2p_lri.inp 1 1e-11
|
||||
H2_tz2p_lri_diag.inp 1 8e-12
|
||||
H2_tz2p_lri_ot.inp 1 9e-12
|
||||
O2_opt_lribas.inp 46
|
||||
O2_opt_lribas_contract.inp 46
|
||||
O2_opt_lribas.inp 46 1.0E-14 0.0001055025
|
||||
O2_opt_lribas_contract.inp 46 1.0E-14 0.0107132670
|
||||
O2_debug_ints.inp 0
|
||||
H2O_lri_stress.inp 1 6e-13
|
||||
H2O_lri_inv_autoselect.inp 1 6e-13
|
||||
H2O_lri_inv_autoselect.inp 1 6e-13 -17.14529622618297
|
||||
|
|
|
|||
|
|
@ -5,13 +5,13 @@
|
|||
# for details see cp2k/tools/do_regtest
|
||||
# test mulliken constraints
|
||||
H2O-ls-emd.inp 1
|
||||
H2O-ls-rtp-bch.inp 1
|
||||
H2O-ls-rtp.inp 1
|
||||
H2O-ls-rtp-scf-restart.inp 1
|
||||
H2O-ls-rtp-bch.inp 1 1.0E-14 -17.0890773065
|
||||
H2O-ls-rtp.inp 1 1.0E-14 -17.0890773264
|
||||
H2O-ls-rtp-scf-restart.inp 1 1.0E-14 -17.0890773264
|
||||
H2O-ls-emd-scf-restart.inp 1 1e-11
|
||||
H2O-ls-emd-mcweeny.inp 1
|
||||
H2O-ls-emd-mcweeny-rt-restart.inp 1 1e-11
|
||||
emd-KG.inp 1 2e-10
|
||||
H2plus-ls-rtp.inp 1
|
||||
H2plus-ls-rtp.inp 1 1.0E-14 -0.5280970816
|
||||
H2O-ls-ortho-emd.inp 1
|
||||
H2O-ls-emd-mixing.inp 1
|
||||
|
|
|
|||
|
|
@ -4,22 +4,22 @@
|
|||
# 1 compares the last total energy in the file
|
||||
# for details see cp2k/tools/do_regtest
|
||||
extrap-1.inp 1
|
||||
extrap-2.inp 1 3e-14
|
||||
extrap-3.inp 1
|
||||
extrap-2.inp 1 3e-14 -34.29743973262724
|
||||
extrap-3.inp 1 1.0E-14 -34.29743973259221
|
||||
extrap-4.inp 1 4e-14
|
||||
extrap-5.inp 1
|
||||
extrap-6.inp 1 3e-14
|
||||
extrap-7.inp 1 4e-14
|
||||
extrap-5.inp 1 1.0E-14 -34.29743973259221
|
||||
extrap-6.inp 1 3e-14 -34.29743996643133
|
||||
extrap-7.inp 1 4e-14 -24.76644638274723
|
||||
extrap-8.inp 1
|
||||
extrap-9.inp 1
|
||||
extrap-10.inp 1
|
||||
extrap-10.inp 1 1.0E-14 -34.29743973259221
|
||||
extrap-1-far.inp 1
|
||||
extrap-2-far.inp 1
|
||||
extrap-3-far.inp 1 3e-14
|
||||
extrap-3-far.inp 1 3e-14 -34.03789135566709
|
||||
extrap-4-far.inp 1 3e-12
|
||||
extrap-5-far.inp 1 3e-14
|
||||
extrap-6-far.inp 1 8e-14
|
||||
extrap-5-far.inp 1 3e-14 -34.03789135566709
|
||||
extrap-6-far.inp 1 8e-14 -34.03789123925006
|
||||
extrap-7-far.inp 1
|
||||
extrap-8-far.inp 1
|
||||
extrap-9-far.inp 1 2e-14
|
||||
extrap-10-far.inp 1 3e-14
|
||||
extrap-10-far.inp 1 3e-14 -34.03789135566709
|
||||
|
|
|
|||
|
|
@ -1,2 +1,2 @@
|
|||
H2O-03.inp 11 3e-13
|
||||
H2O-03.inp 11 3e-13 -17.156342200878413
|
||||
CH3_GPW.inp 11 4e-13
|
||||
|
|
|
|||
|
|
@ -3,19 +3,19 @@
|
|||
# e.g. 0 means do not compare anything, running is enough
|
||||
# 1 compares the last total energy in the file
|
||||
# for details see cp2k/tools/do_regtest
|
||||
H2O-NMR-1.inp 14
|
||||
H2O-NMR-1_rst.inp 14
|
||||
H2O-NMR-2.inp 14
|
||||
H2O-NMR-3.inp 14
|
||||
H2O-NMR-4.inp 14
|
||||
H2O-NMR-5.inp 14
|
||||
H2O-NMR-6.inp 14
|
||||
H2O-NMR-7.inp 14
|
||||
H2O-NMR-8.inp 14
|
||||
H2O-NMR-9.inp 14
|
||||
H2O-NMR-10.inp 14
|
||||
H2O-NMR-11.inp 14
|
||||
H2O-NMR-12.inp 14
|
||||
H2O-NMR-1.inp 14 1.0E-14 0.605916E+02
|
||||
H2O-NMR-1_rst.inp 14 1.0E-14 0.605916E+02
|
||||
H2O-NMR-2.inp 14 1.0E-14 0.605387E+02
|
||||
H2O-NMR-3.inp 14 1.0E-14 0.604205E+02
|
||||
H2O-NMR-4.inp 14 1.0E-14 0.751661E+02
|
||||
H2O-NMR-5.inp 14 1.0E-14 0.605387E+02
|
||||
H2O-NMR-6.inp 14 1.0E-14 0.605387E+02
|
||||
H2O-NMR-7.inp 14 1.0E-14 0.605916E+02
|
||||
H2O-NMR-8.inp 14 1.0E-14 0.605387E+02
|
||||
H2O-NMR-9.inp 14 1.0E-14 0.604205E+02
|
||||
H2O-NMR-10.inp 14 1.0E-14 0.605916E+02
|
||||
H2O-NMR-11.inp 14 1.0E-14 0.605387E+02
|
||||
H2O-NMR-12.inp 14 1.0E-14 0.606583E+02
|
||||
# linres as post sc
|
||||
H2O-NMR-1-postene.inp 14
|
||||
H2O-NMR-1-postgeo.inp 14
|
||||
H2O-NMR-1-postene.inp 14 1.0E-14 0.605916E+02
|
||||
H2O-NMR-1-postgeo.inp 14 1.0E-14 0.641761E+02
|
||||
|
|
|
|||
|
|
@ -4,4 +4,4 @@
|
|||
# 1 compares the last total energy in the file
|
||||
# for details see cp2k/tools/do_regtest
|
||||
He_nmr_full.inp 14 1e-05
|
||||
he2_bug_disp.inp 14
|
||||
he2_bug_disp.inp 14 1.0E-14 0.144732E+03
|
||||
|
|
|
|||
|
|
@ -4,5 +4,5 @@
|
|||
# 1 compares the last total energy in the file
|
||||
# for details see cp2k/tools/do_regtest
|
||||
ch2o-nmr-nics-1.inp 15 4e-05
|
||||
h2o-nmr-nics-1.inp 15
|
||||
h2o-nmr-nics-1.inp 15 1.0E-14 0.624978E+02
|
||||
no-gapw-nics.inp 15 1e-03
|
||||
|
|
|
|||
|
|
@ -3,16 +3,16 @@
|
|||
# e.g. 0 means do not compare anything, running is enough
|
||||
# 1 compares the last total energy in the file
|
||||
# for details see cp2k/tools/do_regtest
|
||||
he-gapw-1.inp 14
|
||||
he-gapw-1.inp 14 1.0E-14 0.100307E+03
|
||||
h2o-gapw-1.inp 14 1e-04
|
||||
ch4-gapw-1.inp 14
|
||||
ch4-gapw-1.inp 14 1.0E-14 0.332896E+03
|
||||
o2-gapw-uks-1.inp 14 2e-04
|
||||
he-gapw-no-soft-1.inp 14
|
||||
he-gapw-no-soft-1.inp 14 1.0E-14 0.807283E-06
|
||||
c2h2_list-1.inp 14 2e-04
|
||||
no_list-1.inp 14 1e-02
|
||||
h2o-no2-selected-states-1.inp 14
|
||||
h2o-no2-selected-states-2.inp 14
|
||||
w2_3-selected-states-1.inp 14 4e-05
|
||||
w2_3-selected-states-2.inp 14
|
||||
ch4-gapw-restart-1.inp 14
|
||||
w2_3-selected-states-2.inp 14 1.0E-14 0.169809E+04
|
||||
ch4-gapw-restart-1.inp 14 1.0E-14 0.332896E+03
|
||||
o2-gapw-uks-restart-1.inp 14 2e-04
|
||||
|
|
|
|||
|
|
@ -3,25 +3,25 @@
|
|||
# e.g. 0 means do not compare anything, running is enough
|
||||
# 1 compares the last total energy in the file
|
||||
# for details see cp2k/tools/do_regtest
|
||||
ch4-gapw-1.inp 14
|
||||
ch4-gapw-2.inp 14
|
||||
ch4-gapw-3.inp 14
|
||||
ch4-gapw-4.inp 14
|
||||
ch4-gapw-5.inp 14
|
||||
ch4-gapw-1.inp 14 1.0E-14 0.332896E+03
|
||||
ch4-gapw-2.inp 14 1.0E-14 0.333015E+03
|
||||
ch4-gapw-3.inp 14 1.0E-14 0.333051E+03
|
||||
ch4-gapw-4.inp 14 1.0E-14 0.333493E+03
|
||||
ch4-gapw-5.inp 14 1.0E-14 0.290901E+03
|
||||
no-gapw-1.inp 14 8e-03
|
||||
no-gapw-2.inp 14 1e-05
|
||||
no-gapw-3.inp 14 2e-04
|
||||
no-gapw-4.inp 14 3e-02
|
||||
no-gapw-5.inp 14 2e-05
|
||||
ch4-gapw-1-distributed.inp 14
|
||||
ch4-gapw-1-replicated.inp 14
|
||||
ch4-gapw-1-distributed.inp 14 1.0E-14 0.332896E+03
|
||||
ch4-gapw-1-replicated.inp 14 1.0E-14 0.332896E+03
|
||||
no-gapw-1-distributed.inp 14 8e-03
|
||||
no-gapw-1-replicated.inp 14 8e-03
|
||||
w2_qmmm-1.inp 14 2e-04
|
||||
w2_qmmm-2.inp 14 7e-05
|
||||
w2_qmmm-3.inp 14 8e-05
|
||||
ch4-gapw-gpw-1.inp 14
|
||||
ch4-gapw-gpw-1.inp 14 1.0E-14 0.163314E+03
|
||||
no-gapw-gpw-1.inp 14 1e-04
|
||||
h2-gapw-1.inp 14
|
||||
h2-gapw-1.inp 14 1.0E-14 0.236339E+02
|
||||
ch3m-gapw-1.inp 14 1e-04
|
||||
ch3p-gapw-1.inp 14 2e-04
|
||||
|
|
|
|||
|
|
@ -2,6 +2,6 @@ graphite.inp 2 2e-09
|
|||
graphite2.inp 2 3e-09
|
||||
graphite3.inp 2 2e-09
|
||||
graphite-stm.inp 0
|
||||
graphite-lumo.inp 30
|
||||
graph_b111.inp 31
|
||||
graph_b111_gapw.inp 31
|
||||
graphite-lumo.inp 30 1.0E-14 -15.517030
|
||||
graph_b111.inp 31 1.0E-14 2.15955385E+01
|
||||
graph_b111_gapw.inp 31 1.0E-14 1.70661153E+01
|
||||
|
|
|
|||
Some files were not shown because too many files have changed in this diff Show more
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Reference in a new issue