/dports/science/octopus/octopus-10.5/testsuite/symmetries/ |
H A D | 03-orthorombic.test | 11 match ; S1 ; GREP(static/info, " 1 0 0 0 1 0 0 0 1", 60 ); 0.000000 12 match ; S2 ; GREP(static/info, " -1 0 0 0 1 0 0 0 -1", 60 ); 0.000000 13 match ; S3 ; GREP(static/info, " -1 0 0 0 -1 0 0 0 1", 60 ); 0.000000 14 match ; S4 ; GREP(static/info, " 1 0 0 0 -1 0 0 0 -1", 60 ); 0.000000 17 match ; kpt 1 ; GREP(static/info, " 0.0000 0.0000 0.0000", 51 ); 0.01563 18 match ; kpt 2 ; GREP(static/info, " 0.2500 0.0000 0.0000", 51 ); 0.03125 19 match ; kpt 3 ; GREP(static/info, " 0.5000 0.0000 0.0000", 51 ); 0.01563 20 match ; kpt 4 ; GREP(static/info, " 0.0000 0.2500 0.0000", 51 ); 0.03125 21 match ; kpt 5 ; GREP(static/info, " 0.2500 0.2500 0.0000", 51 ); 0.06250 22 match ; kpt 6 ; GREP(static/info, " 0.5000 0.2500 0.0000", 51 ); 0.03125 [all …]
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H A D | 02-monoclinic.test | 11 match ; S1 ; GREP(static/info, " 1 0 0 0 1 0 0 0 1", 60 ); 0.000000 12 match ; S2 ; GREP(static/info, " -1 0 0 0 1 0 0 0 -1", 60 ); 0.000000 15 match ; kpt 1 ; GREP(static/info, " 0.0000 0.0000 0.0000", 51 ); 0.01563 16 match ; kpt 2 ; GREP(static/info, " 0.2500 0.0000 0.0000", 51 ); 0.03125 17 match ; kpt 3 ; GREP(static/info, " 0.5000 0.0000 0.0000", 51 ); 0.01563 18 match ; kpt 4 ; GREP(static/info, " 0.0000 0.2500 0.0000", 51 ); 0.03125 19 match ; kpt 5 ; GREP(static/info, " 0.2500 0.2500 0.0000", 51 ); 0.06250 20 match ; kpt 6 ; GREP(static/info, " 0.5000 0.2500 0.0000", 51 ); 0.03125 21 match ; kpt 7 ; GREP(static/info, " 0.0000 0.5000 0.0000", 51 ); 0.01563 22 match ; kpt 8 ; GREP(static/info, " 0.2500 0.5000 0.0000", 51 ); 0.03125 [all …]
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H A D | 04-tetragonal.test | 11 match ; S1 ; GREP(static/info, " 1 0 0 0 1 0 0 0 1", 60 ); 0.000000 12 match ; S2 ; GREP(static/info, " -1 0 0 0 -1 0 0 0 1", 60 ); 0.000000 13 match ; S3 ; GREP(static/info, " 0 1 0 -1 0 0 0 0 1", 60 ); 0.000000 14 match ; S4 ; GREP(static/info, " 0 -1 0 1 0 0 0 0 1", 60 ); 0.000000 17 match ; kpt 1 ; GREP(static/info, " 0.0000 0.0000 0.0000", 51 ); 0.01563 18 match ; kpt 2 ; GREP(static/info, " 0.2500 0.0000 0.0000", 51 ); 0.06250 19 match ; kpt 3 ; GREP(static/info, " 0.5000 0.0000 0.0000", 51 ); 0.03125 20 match ; kpt 4 ; GREP(static/info, " 0.2500 0.2500 0.0000", 51 ); 0.06250 21 match ; kpt 5 ; GREP(static/info, " 0.5000 0.2500 0.0000", 51 ); 0.06250 22 match ; kpt 6 ; GREP(static/info, " 0.5000 0.5000 0.0000", 51 ); 0.01563 [all …]
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H A D | 06-cubic.test | 11 match ; S1 ; GREP(static/info, " 1 0 0 0 1 0 0 0 1", 60 ); 0.000000 12 match ; S2 ; GREP(static/info, " -1 0 0 0 -1 0 0 0 1", 60 ); 0.000000 13 match ; S3 ; GREP(static/info, " 1 0 0 0 -1 0 0 0 -1", 60 ); 0.000000 14 match ; S4 ; GREP(static/info, " 0 -1 0 0 0 -1 1 0 0", 60 ); 0.000000 15 match ; S5 ; GREP(static/info, " 0 1 0 0 0 -1 -1 0 0", 60 ); 0.000000 16 match ; S6 ; GREP(static/info, " 0 0 -1 1 0 0 0 -1 0", 60 ); 0.000000 17 match ; S7 ; GREP(static/info, " 0 1 0 0 0 1 1 0 0", 60 ); 0.000000 18 match ; S8 ; GREP(static/info, " -1 0 0 0 1 0 0 0 -1", 60 ); 0.000000 25 match ; kpt 1 ; GREP(static/info, " 0.0000 0.0000 0.0000", 51 ); 0.01563 26 match ; kpt 2 ; GREP(static/info, " 0.2500 0.0000 0.0000", 51 ); 0.09375 [all …]
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H A D | 05-hexagonal.test | 11 match ; S1 ; GREP(static/info, " 1 0 0 0 1 0 0 0 1", 60 ); 0.000000 12 match ; S2 ; GREP(static/info, " 0 1 0 -1 -1 0 0 0 1", 60 ); 0.000000 13 match ; S3 ; GREP(static/info, " -1 -1 0 1 0 0 0 0 1", 60 ); 0.000000 16 match ; kpt 1 ; GREP(static/info, " 0.0000 0.0000 0.0000", 51 ); 0.01563 17 match ; kpt 2 ; GREP(static/info, " 0.2500 0.0000 0.0000", 51 ); 0.09375 18 match ; kpt 3 ; GREP(static/info, " 0.5000 0.0000 0.0000", 51 ); 0.04688 19 match ; kpt 4 ; GREP(static/info, " 0.2500 0.2500 0.0000", 51 ); 0.09375 20 match ; kpt 5 ; GREP(static/info, " 0.0000 0.0000 0.2500", 51 ); 0.03125 21 match ; kpt 6 ; GREP(static/info, " 0.2500 0.0000 0.2500", 51 ); 0.09375 22 match ; kpt 7 ; GREP(static/info, " 0.5000 0.0000 0.2500", 51 ); 0.09375 [all …]
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H A D | 01-triclinic.test | 11 match ; S1 ; GREP(static/info, " 1 0 0 0 1 0 0 0 1", 60 ); 0.000000 14 match ; kpt 1 ; GREP(static/info, " 0.0000 0.0000 0.0000", 51 ); 0.01563 15 match ; kpt 2 ; GREP(static/info, " 0.2500 0.0000 0.0000", 51 ); 0.03125 16 match ; kpt 3 ; GREP(static/info, " 0.5000 0.0000 0.0000", 51 ); 0.01563 17 match ; kpt 4 ; GREP(static/info, " 0.0000 0.2500 0.0000", 51 ); 0.03125 18 match ; kpt 5 ; GREP(static/info, " 0.2500 0.2500 0.0000", 51 ); 0.03125 19 match ; kpt 6 ; GREP(static/info, " 0.5000 0.2500 0.0000", 51 ); 0.03125 20 match ; kpt 7 ; GREP(static/info, " -0.2500 0.2500 0.0000", 51 ); 0.03125 21 match ; kpt 8 ; GREP(static/info, " 0.0000 0.5000 0.0000", 51 ); 0.01563 22 match ; kpt 9 ; GREP(static/info, " 0.2500 0.5000 0.0000", 51 ); 0.03125 [all …]
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/dports/math/spot/spot-2.10.2/tests/sanity/ |
H A D | style.test | 38 GREP=grep 42 GREP="$GREP --color=auto -n" 146 $GREP '[ ]$' $tmp && 197 $GREP 'class .*{' $tmp | $GREP -v enum && 200 $GREP '( ' $tmp && 203 $GREP ' )' $tmp && 206 $GREP '! ' $tmp && 245 $GREP -v 'for (.*;;)' $tmp | $GREP ';[^ ")'"']" && 286 e$GREP 'bdd_(false|true)[ ]*\(' $tmp | $GREP -v '[?:]' && 298 $GREP 'catch *([^.]' $tmp | $GREP -v 'const.*\&' && [all …]
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/dports/math/py-spot/spot-2.10.2/tests/sanity/ |
H A D | style.test | 38 GREP=grep 42 GREP="$GREP --color=auto -n" 146 $GREP '[ ]$' $tmp && 197 $GREP 'class .*{' $tmp | $GREP -v enum && 200 $GREP '( ' $tmp && 203 $GREP ' )' $tmp && 206 $GREP '! ' $tmp && 245 $GREP -v 'for (.*;;)' $tmp | $GREP ';[^ ")'"']" && 286 e$GREP 'bdd_(false|true)[ ]*\(' $tmp | $GREP -v '[?:]' && 298 $GREP 'catch *([^.]' $tmp | $GREP -v 'const.*\&' && [all …]
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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/test/ |
H A D | walk_gradex | 81 GREP="egrep -a -l" 83 GREP="egrep -l" 101 CRIT1=`$GREP "Cartesian basis used" $log | wc -l` 110 CRIT4=`$GREP "3 * z * (0| )\.5147128871" $log | wc -l` 111 CRIT5=`$GREP "4 * x * 1\.4837091636" $log | wc -l` 112 CRIT6=`$GREP "5 * y * (0| )\.0000000802" $log | wc -l` 114 CRIT8=`$GREP "7 * x * \-1\.1558499044" $log | wc -l` 115 CRIT9=`$GREP "8 * y * 1\.5260201343" $log | wc -l` 117 CRIT11=`$GREP "10 * x * \-1\.1558492311" $log | wc -l` 260 CRIT1=`$GREP "Vibrational analysis" $log | wc -l` [all …]
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H A D | walk_image | 76 GREP="egrep -a" 78 GREP="egrep" 96 CRIT1=`$GREP "Cartesian basis used" $log | wc -l` 103 CRIT2=`$GREP "1 * x * (0| )\.0000000000" $log | wc -l` 106 CRIT5=`$GREP "4 * x * 1\.7000000000" $log | wc -l` 109 CRIT8=`$GREP "7 * x * \-1\.3841000000" $log | wc -l` 130 CRIT3=`$GREP "Initial image mode\: 1" $log | wc -l` 145 CRIT1=`$GREP "N * x * 2\.14484[0-9]" $log | wc -l` 192 CRIT1=`$GREP "N * x * 1\.31366" $log | wc -l` 248 CRIT1=`$GREP "Vibrational analysis" $log | wc -l` [all …]
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H A D | walk_modeflw | 80 GREP="egrep -a" 82 GREP="egrep" 100 CRIT1=`$GREP "Cartesian basis used" $log | wc -l` 110 CRIT5=`$GREP "4 * x * 1\.4837091636" $log | wc -l` 114 CRIT9=`$GREP "8 * y * 1\.5260201343" $log | wc -l` 149 CRIT1=`$GREP "N * x * (0| )\.74534." $log | wc -l` 198 CRIT1=`$GREP "N * x * 0*\.7894.." $log | wc -l` 210 CRIT13=`$GREP "H * x * 0*\.1767.." $log | wc -l` 261 CRIT1=`$GREP "Vibrational analysis" $log | wc -l` 286 CRIT1=`$GREP "N * (\-0|\-)\.71634." $log | wc -l` [all …]
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H A D | rsp_soppapolarnosymm | 83 GREP="egrep -a" 85 GREP="egrep" 104 CRIT2=`$GREP "1 * x * (0| )\.0000000000" $log | wc -l` 105 CRIT3=`$GREP "2 * y * (\-0|\-)\.2249058930" $log | wc -l` 106 CRIT4=`$GREP "3 * z * (0| )\.0000000000" $log | wc -l` 107 CRIT5=`$GREP "4 * x * 1\.4523500000" $log | wc -l` 108 CRIT6=`$GREP "5 * y * (0| )\.8996230000" $log | wc -l` 109 CRIT7=`$GREP "6 * z * (0| )\.0000000000" $log | wc -l` 110 CRIT8=`$GREP "7 * x * \-1\.4523500000" $log | wc -l` 111 CRIT9=`$GREP "8 * y * (0| )\.8996230000" $log | wc -l` [all …]
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H A D | rsp_excipolar2 | 92 GREP="egrep -a" 94 GREP="egrep" 105 CRIT3=`$GREP "total\: * 2 * 4\.0000 * 21 * 11" $log | wc -l` 112 CRIT2=`$GREP "1 * x * (0| )\.0000000000" $log | wc -l` 113 CRIT3=`$GREP "2 * y * (0| )\.0000000000" $log | wc -l` 114 CRIT4=`$GREP "3 * z * 2\.0969699107" $log | wc -l` 115 CRIT5=`$GREP "4 * x * (0| )\.0000000000" $log | wc -l` 116 CRIT6=`$GREP "5 * y * (0| )\.0000000000" $log | wc -l` 117 CRIT7=`$GREP "6 * z * (\-0|\-)\.9969699107" $log | wc -l` 154 CRIT6=`$GREP "Nx A\[2\] Nyz * 15\..* 14\.8" $log | wc -l` [all …]
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H A D | geoopt_symbrk | 72 GREP="egrep -a -l" 74 GREP="egrep -l" 98 CRIT3=`$GREP "2 * y * 1\.37950007" $log | wc -l` 104 CRIT9=`$GREP "8 * y * 1\.37950007" $log | wc -l` 105 CRIT10=`$GREP "9 * z * 1\.7952398" $log | wc -l` 129 CRIT1=`$GREP "O * y * 0*\.07240" $log | wc -l` 130 CRIT2=`$GREP "H * y * \-0*\.05451" $log | wc -l` 131 CRIT3=`$GREP "H * z * 0*\.00310" $log | wc -l` 137 CRIT1=`$GREP "O * y * 1\.1338" $log | wc -l` 141 CRIT5=`$GREP "O * x * (0| )\.0005" $log | wc -l` [all …]
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H A D | walk_polar | 86 GREP="egrep -i -a" 88 GREP="egrep -i" 102 CRIT4=`$GREP "4 * x * 1\.4523500000" $log | wc -l` 159 CRIT2=`$GREP "H * x * 0*\.04951" $log | wc -l` 160 CRIT3=`$GREP "H * y * 0*\.04102" $log | wc -l` 200 CRIT1=`$GREP "O * y * 0*\.0042" $log | wc -l` 236 CRIT3=`$GREP "H * y * (0| )\.44820" $log | wc -l` 238 CRIT5=`$GREP "H * x * (0| )\.59855" $log | wc -l` 279 CRIT1=`$GREP "O * 15\.994915" $log | wc -l` 280 CRIT2=`$GREP "H * _1 * 1\.007825" $log | wc -l` [all …]
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H A D | hfreqfromE | 78 GREP="egrep -a" 80 GREP="egrep" 93 CRIT1=`$GREP "1\. irep\:" $log | wc -l` 94 CRIT2=`$GREP "1\.00 * 1\.00 * 1\.00 * 1\.00" $log | wc -l` 95 CRIT3=`$GREP "2\. irep\:" $log | wc -l` 96 CRIT4=`$GREP "1\.00 \-1\.00 * 1\.00 \-1\.00" $log | wc -l` 97 CRIT5=`$GREP "3\. irep\:" $log | wc -l` 98 CRIT6=`$GREP "1\.00 * 1\.00 \-1\.00 \-1\.00" $log | wc -l` 99 CRIT7=`$GREP "4\. irep\:" $log | wc -l` 100 CRIT8=`$GREP "1\.00 \-1\.00 \-1\.00 * 1\.00" $log | wc -l` [all …]
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H A D | geoopt_prop | 76 GREP="egrep -a" 78 GREP="egrep" 82 CRIT1=`$GREP "1 * x * (0| )\.0000000000" $log | wc -l` 83 CRIT2=`$GREP "2 * y * (0| )\.0000000000" $log | wc -l` 86 CRIT5=`$GREP "5 * y * 1\.4523500000" $log | wc -l` 89 CRIT8=`$GREP "8 * y * \-1\.4523500000" $log | wc -l` 99 CRIT2=`$GREP "BFGS update" $log | wc -l` 116 CRIT2=`$GREP "\-2069\.4654847[0-9] eV" $log | wc -l` 132 CRIT1=`$GREP "O * z * \-0*\.04102" $log | wc -l` 133 CRIT2=`$GREP "H * y * 0*\.04951" $log | wc -l` [all …]
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H A D | vibave_spinspin | 91 GREP="egrep -a" 93 GREP="egrep" 104 CRIT1=`$GREP "1\. irep\:" $log | wc -l` 105 CRIT2=`$GREP "1\.00 * 1\.00 * 1\.00 * 1\.00" $log | wc -l` 106 CRIT3=`$GREP "2\. irep\:" $log | wc -l` 107 CRIT4=`$GREP "1\.00 \-1\.00 * 1\.00 \-1\.00" $log | wc -l` 108 CRIT5=`$GREP "3\. irep\:" $log | wc -l` 110 CRIT7=`$GREP "4\. irep\:" $log | wc -l` 118 CRIT1=`$GREP "O * 17\.999159" $log | wc -l` 119 CRIT2=`$GREP "H *_1 * 1\.007825" $log | wc -l` [all …]
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H A D | walk_polar2 | 113 GREP="egrep -a" 115 GREP="egrep" 125 CRIT2=`$GREP "4 * x * 1\.2634502500" $log | wc -l` 126 CRIT3=`$GREP "5 * y * 2\.0449019100" $log | wc -l` 127 CRIT4=`$GREP "7 * x * 1\.2634502500" $log | wc -l` 128 CRIT5=`$GREP "8 * y * \-2\.0449019100" $log | wc -l` 173 CRIT2=`$GREP "\-6109\.4598163[0-9] eV" $log | wc -l` 180 CRIT1=`$GREP "OS * x * (0| )\.0099" $log | wc -l` 181 CRIT2=`$GREP "OP * x * (\-0|\-)\.0099" $log | wc -l` 188 CRIT1=`$GREP "OS * x * (0| )\.4296" $log | wc -l` [all …]
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H A D | cc_fop_prop4 | 91 GREP="egrep -a" 93 GREP="egrep" 96 if $GREP -q "not implemented for parallel calculations" $log; then 102 CRIT1=`$GREP "Final * HF energy:" $log | $GREP "\-112.75469112" | wc -l` 103 CRIT2=`$GREP "Total SCF energy: * \-112.75469112" $log | wc -l` 104 CRIT3=`$GREP "Total MP2 energy: * \-113.05873920" $log | wc -l` 105 CRIT4=`$GREP "Total CCSD energy: * \-113.06527698" $log | wc -l` 118 CRIT7=`$GREP "Alfa\*\*2 Invariant: [ ]* 178.035342" $log | wc -l` 119 CRIT8=`$GREP "Beta\*\*2 Invariant: [ ]* 294.791525" $log | wc -l` 146 CRIT7=`$GREP "Alfa\*\*2 Invariant: [ ]* 181.836552" $log | wc -l` [all …]
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H A D | rsp_soppa1excisymm | 75 GREP="egrep -a" 77 GREP="egrep" 96 CRIT2=`$GREP "1 * x * (0| )\.0000000000" $log | wc -l` 97 CRIT3=`$GREP "2 * y * (\-0|\-)\.2249058930" $log | wc -l` 98 CRIT4=`$GREP "3 * z * (0| )\.0000000000" $log | wc -l` 99 CRIT5=`$GREP "4 * x * 1\.4523500000" $log | wc -l` 100 CRIT6=`$GREP "5 * y * (0| )\.8996230000" $log | wc -l` 101 CRIT7=`$GREP "6 * z * (0| )\.0000000000" $log | wc -l` 102 CRIT8=`$GREP "7 * x * \-1\.4523500000" $log | wc -l` 103 CRIT9=`$GREP "8 * y * (0| )\.8996230000" $log | wc -l` [all …]
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H A D | rsp_soppaccexci | 76 GREP="egrep -a" 78 GREP="egrep" 97 CRIT2=`$GREP "1 * x * (0| )\.0000000000" $log | wc -l` 98 CRIT3=`$GREP "2 * y * (\-0|\-)\.2249058930" $log | wc -l` 99 CRIT4=`$GREP "3 * z * (0| )\.0000000000" $log | wc -l` 100 CRIT5=`$GREP "4 * x * 1\.4523500000" $log | wc -l` 101 CRIT6=`$GREP "5 * y * (0| )\.8996230000" $log | wc -l` 102 CRIT7=`$GREP "6 * z * (0| )\.0000000000" $log | wc -l` 103 CRIT8=`$GREP "7 * x * \-1\.4523500000" $log | wc -l` 104 CRIT9=`$GREP "8 * y * (0| )\.8996230000" $log | wc -l` [all …]
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H A D | geoopt_prop2 | 79 GREP="egrep -a" 81 GREP="egrep" 85 CRIT1=`$GREP "1 * x * (0| )\.0000000000" $log | wc -l` 86 CRIT2=`$GREP "2 * y * (0| )\.0000000000" $log | wc -l` 89 CRIT5=`$GREP "5 * y * 1\.4523500000" $log | wc -l` 92 CRIT8=`$GREP "8 * y * \-1\.4523500000" $log | wc -l` 102 CRIT2=`$GREP "Newton method" $log | wc -l` 118 CRIT2=`$GREP "\-2069\.4654847[0-9] eV" $log | wc -l` 134 CRIT1=`$GREP "O * z * \-0*\.04102" $log | wc -l` 135 CRIT2=`$GREP "H * y * 0*\.04951" $log | wc -l` [all …]
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H A D | effgeom_fromE | 78 GREP="egrep -a" 80 GREP="egrep" 93 CRIT1=`$GREP "1\. irep\:" $log | wc -l` 95 CRIT3=`$GREP "2\. irep\:" $log | wc -l` 97 CRIT5=`$GREP "3\. irep\:" $log | wc -l` 102 CRIT10=`$GREP "4\. irep\:" $log | wc -l` 107 CRIT15=`$GREP "5\. irep\:" $log | wc -l` 112 CRIT20=`$GREP "6\. irep\:" $log | wc -l` 117 CRIT25=`$GREP "5 * 5 * 3 * 3 * 1\.00" $log | wc -l` 142 CRIT7=`$GREP "(0| )\.7998986" $log | wc -l` [all …]
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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/test/cc2mm_lr_qr/ |
H A D | cc2mm_lr_qr.check | 5 GREP="egrep -a" 7 GREP="egrep" 10 if $GREP -q "not implemented for parallel calculations" $log; then 16 CRIT1=`$GREP "Eelec \= Sum_n,s\[ \(Q_n\*Q_s\)\/\|R_n \- R_s\| \] \| * (\-|\-0)\.03404007" $l… 17 CRIT2=`$GREP "Epol \= \- 1\/2\*Sum_a\[ Pind_a\*E\^site_a \] \| * (\-|\-0)\.00944547" $log… 18 CRIT3=`$GREP "Evdw \= Sum_a\[ A_ma\/\|R_ma\|\^12 \- B_ma\/\|R_ma\|\^6 \] \| * ( |0)\.00000000" $lo… 19 CRIT4=`$GREP "E\(MM\/MM\) \= Eelec \+ Epol \+ Evdw \| * (\-|\-0)\.0434855[34]" $lo… 22 CRIT7=`$GREP "E\(\"QM\"\/MM\) \= Eelec \+ Epol \+ Evdw \| * (\-|\-0)\.01376842" $log… 31 CRIT1=` $GREP "x * ( |0)\.3984969. * 1\.0128781." $log | wc -l` 32 CRIT2=` $GREP "y * (\-|\-0)\.4390160. * \-1\.1158673." $log | wc -l` [all …]
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