Warning: no access to tty (Bad file descriptor). Thus no job control in this shell. 20-Dec-2005 17:56:30 n-1<12074> ssi:boot:base:linear: booting n0 (wolf01) n-1<12074> ssi:boot:base:linear: booting n1 (wolf02) n-1<12074> ssi:boot:base:linear: booting n2 (wolf03) n-1<12074> ssi:boot:base:linear: booting n3 (wolf04) n-1<12074> ssi:boot:base:linear: booting n4 (wolf05) n-1<12074> ssi:boot:base:linear: booting n5 (wolf06) n-1<12074> ssi:boot:base:linear: booting n6 (wolf07) n-1<12074> ssi:boot:base:linear: booting n7 (wolf08) n-1<12074> ssi:boot:base:linear: booting n8 (wolf09) n-1<12074> ssi:boot:base:linear: booting n9 (wolf10) n-1<12074> ssi:boot:base:linear: booting n10 (wolf11) n-1<12074> ssi:boot:base:linear: booting n11 (wolf12) n-1<12074> ssi:boot:base:linear: booting n12 (wolf13) n-1<12074> ssi:boot:base:linear: finished LAM 7.2b1svn10112005/MPI 2 C++/ROMIO - Indiana University ___________________________________________________________________ CYANA 2.1 (intel-lam) Copyright (c) 2002-05 Peter Guntert. All rights reserved. ___________________________________________________________________ Library file "/user/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "znf42.seq" read, 219 residues. Symmetric dimer: Molecule 1: residues 35..128 Molecule 2: residues 335..428 403 identity constraints created. 8836 symmetry constraints created. cyana> cyana> cyana> - znf42: peakcheck peaks=c13no,n15no,c13ar,fc12no,c13nob,n15nob,c13arb,fc12nob pr ot=znf42 ------------------------------------------------------------ Proton list: znf42 - peakcheck: read prot znf42 unknown=warn Chemical shift list "znf42.prot" read, 1984 chemical shifts. - peakcheck: shifts missing "H* Q* - HYDROXYL - AMIDE + H HN / &H_* &PSEUD" Residue missing shifts GLY 35 H QA SER 36 H HA QB ASP 37 H CYS 49 HG PHE 50 HZ CYS 69 HG LEU 84 QD2 GLY 335 H QA SER 336 H HA QB ASP 337 H CYS 349 HG PHE 350 HZ CYS 369 HG LEU 384 QD2 20 missing chemical shifts, completeness 98.0%. ------------------------------------------------------------ Peak list : c13no Proton list: znf42 - peakcheck: read prot znf42 unknown=skip Chemical shift list "znf42.prot" read, 1984 chemical shifts. - peakcheck: read peaks c13no format= Peak list "c13no.peaks" read, 3489 peaks, 3187 assignments. - peakcheck: atom shift unusual Atom Shift Dev Mean +/- Minimum Maximum HG3 ARG 44 -0.750 5.11 1.50 0.44 -0.72 3.30 NE ARG 44 113.446 16.64 84.33 1.75 78.96 89.30 NE ARG 48 118.117 19.31 84.33 1.75 78.96 89.30 NE ARG 66 116.949 18.64 84.33 1.75 78.96 89.30 QD2 LEU 73 -0.640 4.25 0.72 0.32 -1.03 1.31 HG3 ARG 344 -0.750 5.11 1.50 0.44 -0.72 3.30 NE ARG 344 113.446 16.64 84.33 1.75 78.96 89.30 NE ARG 348 118.117 19.31 84.33 1.75 78.96 89.30 NE ARG 366 116.949 18.64 84.33 1.75 78.96 89.30 QD2 LEU 373 -0.640 4.25 0.72 0.32 -1.03 1.31 10 shifts outside expected range. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 3187 0.000 0.002 0.030 0.009 0 0.030 2 3485 0.000 0.000 0.026 0.002 0 0.030 3 3485 0.000 -0.001 0.297 0.025 0 0.450 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : n15no Proton list: znf42 - peakcheck: read prot znf42 unknown=skip Chemical shift list "znf42.prot" read, 1984 chemical shifts. - peakcheck: read peaks n15no format= Peak list "n15no.peaks" read, 1274 peaks, 1102 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1102 0.002 0.002 0.034 0.011 1 0.030 2 1272 0.000 0.000 0.011 0.001 0 0.030 3 1272 0.000 -0.001 0.186 0.009 0 0.450 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks QD1 LEU 118 0.930 0.905 0.034 4 1 shift with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 1278 1 -0.034 QD1 LEU 118 1 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13ar Proton list: znf42 - peakcheck: read prot znf42 unknown=skip Chemical shift list "znf42.prot" read, 1984 chemical shifts. - peakcheck: read peaks c13ar format= *** WARNING: Assignment of peak 288 not found in chemical shift list. *** WARNING: Assignment of peak 314 not found in chemical shift list. Peak list "c13ar.peaks" read, 292 peaks, 236 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 236 0.005 0.005 0.030 0.012 0 0.030 2 291 0.000 0.000 0.000 0.000 0 0.030 3 291 0.000 0.000 0.000 0.000 0 0.450 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : fc12no Proton list: znf42 - peakcheck: read prot znf42 unknown=skip Chemical shift list "znf42.prot" read, 1984 chemical shifts. - peakcheck: read peaks fc12no format= Peak list "fc12no.peaks" read, 233 peaks, 143 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 143 -0.005 -0.002 0.029 0.016 0 0.030 2 225 0.000 -0.001 0.014 0.005 0 0.030 3 225 0.000 -0.005 0.111 0.026 0 0.450 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13nob Proton list: znf42 - peakcheck: read prot znf42 unknown=skip Chemical shift list "znf42.prot" read, 1984 chemical shifts. - peakcheck: read peaks c13nob format= Peak list "c13nob.peaks" read, 3489 peaks, 3187 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 3187 0.000 0.002 0.101 0.010 7 0.030 2 3485 0.000 0.000 0.079 0.005 10 0.030 3 3485 0.000 -0.001 0.297 0.025 0 0.450 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HB2 GLN 391 1.663 1.741 0.101 11 HB3 GLN 391 1.742 1.663 0.079 6 2 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 10378 1 0.078 HB2 GLN 391 10380 2 0.078 HB2 GLN 391 10381 1 0.078 HB2 GLN 391 10381 2 0.078 HB2 GLN 391 10382 2 0.078 HB2 GLN 391 13211 1 0.078 HB2 GLN 391 13212 1 0.078 HB2 GLN 391 13217 2 0.078 HB2 GLN 391 13218 2 0.078 HB2 GLN 391 14360 1 -0.065 HB3 GLN 391 14361 1 0.101 HB2 GLN 391 14522 2 0.078 HB2 GLN 391 14523 2 -0.079 HB3 GLN 391 14524 1 -0.079 HB3 GLN 391 14524 2 -0.079 HB3 GLN 391 14525 2 -0.079 HB3 GLN 391 14526 2 -0.079 HB3 GLN 391 17 deviations larger than tolerance. ------------------------------------------------------------ Peak list : n15nob Proton list: znf42 - peakcheck: read prot znf42 unknown=skip Chemical shift list "znf42.prot" read, 1984 chemical shifts. - peakcheck: read peaks n15nob format= Peak list "n15nob.peaks" read, 1274 peaks, 1102 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1102 0.002 0.002 0.034 0.011 1 0.030 2 1272 0.000 0.000 0.011 0.001 0 0.030 3 1272 0.000 -0.001 0.186 0.009 0 0.450 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks QD1 LEU 418 0.930 0.905 0.034 4 1 shift with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 11278 1 -0.034 QD1 LEU 418 1 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13arb Proton list: znf42 - peakcheck: read prot znf42 unknown=skip Chemical shift list "znf42.prot" read, 1984 chemical shifts. - peakcheck: read peaks c13arb format= *** WARNING: Assignment of peak 10288 not found in chemical shift list. *** WARNING: Assignment of peak 10314 not found in chemical shift list. Peak list "c13arb.peaks" read, 292 peaks, 236 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 236 0.005 0.005 0.030 0.012 0 0.030 2 291 0.000 0.000 0.000 0.000 0 0.030 3 291 0.000 0.000 0.000 0.000 0 0.450 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : fc12nob Proton list: znf42 - peakcheck: read prot znf42 unknown=skip Chemical shift list "znf42.prot" read, 1984 chemical shifts. - peakcheck: read peaks fc12nob format= Peak list "fc12nob.peaks" read, 233 peaks, 143 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 143 -0.005 -0.002 0.029 0.016 0 0.030 2 225 0.000 -0.001 0.014 0.005 0 0.030 3 225 0.000 -0.005 0.111 0.026 0 0.450 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. - znf42: calibration prot=znf42 peaks=c13no,n15no,c13ar,fc12no,c13nob,n15nob,c13a rb,fc12nob constant=3.5E7,1.7E7,2.5E7,1.0E7,3.5E7,1.7E7,2.5E7,1.0E7 dref=4. 2 - calibration: read prot znf42 unknown=warn Chemical shift list "znf42.prot" read, 1984 chemical shifts. - calibration: read peaks c13no format= Peak list "c13no.peaks" read, 3489 peaks, 3187 assignments. - calibration: peaks select "** list=1" 3489 of 3489 peaks, 3489 of 3489 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 3489 peaks set. - calibration: peaks simplecal constant=3.5E7 Calibration constant for peak list 1: 3.50E+07 Upper limit set for 3489 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 298 8.5% 3.00-3.99 A: 680 19.5% 4.00-4.99 A: 1373 39.4% 5.00-5.99 A: 1138 32.6% 6.00- A: 0 0.0% All: 3489 100.0% - calibration: read prot znf42 unknown=warn append Chemical shift list "znf42.prot" read, 1984 chemical shifts. - calibration: read peaks n15no format= append Peak list "n15no.peaks" read, 1274 peaks, 1102 assignments. - calibration: peaks select "** list=2" 1274 of 4763 peaks, 1274 of 4763 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 1274 peaks set. - calibration: peaks simplecal constant=1.7E7 Calibration constant for peak list 2: 1.70E+07 Upper limit set for 1274 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 74 5.8% 3.00-3.99 A: 227 17.8% 4.00-4.99 A: 493 38.7% 5.00-5.99 A: 480 37.7% 6.00- A: 0 0.0% All: 1274 100.0% - calibration: read prot znf42 unknown=warn append Chemical shift list "znf42.prot" read, 1984 chemical shifts. - calibration: read peaks c13ar format= append *** WARNING: Assignment of peak 288 not found in chemical shift list. *** WARNING: Assignment of peak 314 not found in chemical shift list. Peak list "c13ar.peaks" read, 292 peaks, 236 assignments. - calibration: peaks select "** list=3" 292 of 5055 peaks, 292 of 5055 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 292 peaks set. - calibration: peaks simplecal constant=2.5E7 Calibration constant for peak list 3: 2.50E+07 Upper limit set for 292 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 19 6.5% 3.00-3.99 A: 47 16.1% 4.00-4.99 A: 160 54.8% 5.00-5.99 A: 66 22.6% 6.00- A: 0 0.0% All: 292 100.0% - calibration: read prot znf42 unknown=warn append Chemical shift list "znf42.prot" read, 1984 chemical shifts. - calibration: read peaks fc12no format= append Peak list "fc12no.peaks" read, 233 peaks, 143 assignments. - calibration: peaks select "** list=4" 233 of 5288 peaks, 233 of 5288 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 233 peaks set. - calibration: peaks simplecal constant=1.0E7 Calibration constant for peak list 4: 1.00E+07 Upper limit set for 233 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 3 1.3% 3.00-3.99 A: 55 23.6% 4.00-4.99 A: 159 68.2% 5.00-5.99 A: 16 6.9% 6.00- A: 0 0.0% All: 233 100.0% - calibration: read prot znf42 unknown=warn append Chemical shift list "znf42.prot" read, 1984 chemical shifts. - calibration: read peaks c13nob format= append Peak list "c13nob.peaks" read, 3489 peaks, 3187 assignments. - calibration: peaks select "** list=5" 3489 of 8777 peaks, 3489 of 8777 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 3489 peaks set. - calibration: peaks simplecal constant=3.5E7 Calibration constant for peak list 5: 3.50E+07 Upper limit set for 3489 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 298 8.5% 3.00-3.99 A: 680 19.5% 4.00-4.99 A: 1373 39.4% 5.00-5.99 A: 1138 32.6% 6.00- A: 0 0.0% All: 3489 100.0% - calibration: read prot znf42 unknown=warn append Chemical shift list "znf42.prot" read, 1984 chemical shifts. - calibration: read peaks n15nob format= append Peak list "n15nob.peaks" read, 1274 peaks, 1102 assignments. - calibration: peaks select "** list=6" 1274 of 10051 peaks, 1274 of 10051 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 1274 peaks set. - calibration: peaks simplecal constant=1.7E7 Calibration constant for peak list 6: 1.70E+07 Upper limit set for 1274 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 74 5.8% 3.00-3.99 A: 227 17.8% 4.00-4.99 A: 493 38.7% 5.00-5.99 A: 480 37.7% 6.00- A: 0 0.0% All: 1274 100.0% - calibration: read prot znf42 unknown=warn append Chemical shift list "znf42.prot" read, 1984 chemical shifts. - calibration: read peaks c13arb format= append *** WARNING: Assignment of peak 10288 not found in chemical shift list. *** WARNING: Assignment of peak 10314 not found in chemical shift list. Peak list "c13arb.peaks" read, 292 peaks, 236 assignments. - calibration: peaks select "** list=7" 292 of 10343 peaks, 292 of 10343 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 292 peaks set. - calibration: peaks simplecal constant=2.5E7 Calibration constant for peak list 7: 2.50E+07 Upper limit set for 292 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 19 6.5% 3.00-3.99 A: 47 16.1% 4.00-4.99 A: 160 54.8% 5.00-5.99 A: 66 22.6% 6.00- A: 0 0.0% All: 292 100.0% - calibration: read prot znf42 unknown=warn append Chemical shift list "znf42.prot" read, 1984 chemical shifts. - calibration: read peaks fc12nob format= append Peak list "fc12nob.peaks" read, 233 peaks, 143 assignments. - calibration: peaks select "** list=8" 233 of 10576 peaks, 233 of 10576 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 233 peaks set. - calibration: peaks simplecal constant=1.0E7 Calibration constant for peak list 8: 1.00E+07 Upper limit set for 233 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 3 1.3% 3.00-3.99 A: 55 23.6% 4.00-4.99 A: 159 68.2% 5.00-5.99 A: 16 6.9% 6.00- A: 0 0.0% All: 233 100.0% - calibration: peaks select ** 10576 of 10576 peaks, 10576 of 10576 assignments selected. - znf42: peaks calibrate ** simple 8346 upper limits added, 4/1382 at lower/upper bound, average 4.58 A. - znf42: write upl znf42-in.upl Distance constraint file "znf42-in.upl" written, 8346 upper limits, 8346 assignments. - znf42: distance modify Number of modified constraints: 4025 - znf42: write upl znf42.upl Distance constraint file "znf42.upl" written, 4025 upper limits, 4025 assignments. - znf42: ./init - init: read lib /user/cyana-2.1/lib/cyana.lib Library file "/user/cyana-2.1/lib/cyana.lib" read, 37 residue types. - init: read seq znf42.seq Sequence file "znf42.seq" read, 219 residues. - init: molecules define 35..128 335..428 Symmetric dimer: Molecule 1: residues 35..128 Molecule 2: residues 335..428 - init: molecule identity 403 identity constraints created. - init: molecule symdist "CA 35..128" "CA 335..428" 8836 symmetry constraints created. - znf42: read upl znf42.upl Distance constraint file "znf42.upl" read, 4025 upper limits, 4025 assignments. - znf42: read aco znf42.aco Angle constraint file "znf42.aco" read, 264 constraints for 264 angles. - znf42: calc_all structures=100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35671). Structure annealed in 43 s, f = 4.01017. Structure annealed in 43 s, f = 3.61986. Structure annealed in 44 s, f = 111.109. Structure annealed in 44 s, f = 4.39309. Structure annealed in 43 s, f = 4.24070. Structure annealed in 43 s, f = 3.41421. Structure annealed in 44 s, f = 2.35535. Structure annealed in 43 s, f = 3.36032. Structure annealed in 43 s, f = 4.10485. Structure annealed in 44 s, f = 3.96308. Structure annealed in 43 s, f = 2.70208. Structure annealed in 43 s, f = 4.45647. Structure annealed in 44 s, f = 4.38544. Structure annealed in 43 s, f = 4.07503. Structure annealed in 43 s, f = 7.16054. Structure annealed in 43 s, f = 3.39901. Structure annealed in 44 s, f = 4.35032. Structure annealed in 43 s, f = 4.34157. Structure annealed in 44 s, f = 2.59197. Structure annealed in 43 s, f = 4.04085. Structure annealed in 43 s, f = 3.33470. Structure annealed in 43 s, f = 3.06763. Structure annealed in 43 s, f = 4.12878. Structure annealed in 44 s, f = 3.06168. Structure annealed in 44 s, f = 3.22541. Structure annealed in 42 s, f = 3.17900. Structure annealed in 44 s, f = 4.06954. Structure annealed in 43 s, f = 4.28995. Structure annealed in 43 s, f = 4.24552. Structure annealed in 43 s, f = 3.48986. Structure annealed in 43 s, f = 3.92723. Structure annealed in 44 s, f = 4.37677. Structure annealed in 43 s, f = 4.63828. Structure annealed in 43 s, f = 3.40331. Structure annealed in 43 s, f = 2.21715. Structure annealed in 43 s, f = 4.95039. Structure annealed in 43 s, f = 3.23600. Structure annealed in 43 s, f = 6.15376. Structure annealed in 43 s, f = 2.78575. Structure annealed in 44 s, f = 4.65336. Structure annealed in 43 s, f = 4.41421. Structure annealed in 44 s, f = 4.65113. Structure annealed in 43 s, f = 4.55090. Structure annealed in 43 s, f = 3.48919. Structure annealed in 43 s, f = 2.65425. Structure annealed in 44 s, f = 3.94486. Structure annealed in 44 s, f = 5.47934. Structure annealed in 44 s, f = 4.19786. Structure annealed in 44 s, f = 5.64482. Structure annealed in 44 s, f = 4.28161. Structure annealed in 43 s, f = 3.58523. Structure annealed in 43 s, f = 5.37561. Structure annealed in 43 s, f = 3.07656. Structure annealed in 47 s, f = 566.912. Structure annealed in 43 s, f = 4.70207. Structure annealed in 44 s, f = 3.87379. Structure annealed in 44 s, f = 10.0966. Structure annealed in 44 s, f = 3.96576. Structure annealed in 44 s, f = 1.97255. Structure annealed in 43 s, f = 3.96386. Structure annealed in 43 s, f = 3.22800. Structure annealed in 43 s, f = 2.87549. Structure annealed in 43 s, f = 3.32209. Structure annealed in 43 s, f = 3.39568. Structure annealed in 43 s, f = 2.79771. Structure annealed in 43 s, f = 5.72653. Structure annealed in 43 s, f = 1.81132. Structure annealed in 43 s, f = 3.42301. Structure annealed in 44 s, f = 111.464. Structure annealed in 43 s, f = 2.88389. Structure annealed in 44 s, f = 4.11732. Structure annealed in 44 s, f = 4.72554. Structure annealed in 44 s, f = 150.350. Structure annealed in 44 s, f = 5.09681. Structure annealed in 43 s, f = 4.05117. Structure annealed in 42 s, f = 4.22667. Structure annealed in 44 s, f = 109.514. Structure annealed in 43 s, f = 4.40352. Structure annealed in 44 s, f = 3.56050. Structure annealed in 43 s, f = 4.09629. Structure annealed in 43 s, f = 4.26542. Structure annealed in 43 s, f = 5.85899. Structure annealed in 43 s, f = 3.36370. Structure annealed in 43 s, f = 3.58012. Structure annealed in 43 s, f = 2.18493. Structure annealed in 43 s, f = 2.46348. Structure annealed in 43 s, f = 2.05878. Structure annealed in 44 s, f = 4.64232. Structure annealed in 44 s, f = 4.74684. Structure annealed in 43 s, f = 4.19023. Structure annealed in 43 s, f = 3.25227. Structure annealed in 44 s, f = 3.74469. Structure annealed in 44 s, f = 3.69318. Structure annealed in 43 s, f = 3.03168. Structure annealed in 43 s, f = 2.92780. Structure annealed in 43 s, f = 4.07973. Structure annealed in 43 s, f = 5.00275. Structure annealed in 43 s, f = 2.83469. Structure annealed in 43 s, f = 2.90578. Structure annealed in 43 s, f = 3.46572. 100 structures finished in 181 s (1 s/structure). - znf42: overview znf42.ovw structures=20 pdb Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 1.81 1 0.0064 0.30 0 8.3 0.14 0 0.3296 1.52 2 1.97 0 0.0058 0.14 0 8.2 0.15 0 0.3575 2.07 3 2.06 0 0.0061 0.16 0 9.5 0.14 0 0.3357 1.86 4 2.19 0 0.0064 0.17 2 9.4 0.24 0 0.3108 1.87 5 2.22 0 0.0063 0.18 0 8.3 0.16 0 0.3555 1.71 6 2.36 0 0.0061 0.15 4 10.2 0.26 0 0.4765 2.72 7 2.46 0 0.0069 0.20 0 9.3 0.18 0 0.4203 2.94 8 2.59 2 0.0059 0.21 0 8.7 0.18 0 0.3241 2.03 9 2.65 2 0.0069 0.27 0 9.9 0.16 0 0.3707 2.42 10 2.70 0 0.0061 0.18 4 9.1 0.22 0 0.3272 2.35 11 2.79 0 0.0073 0.20 4 10.3 0.24 0 0.3576 1.85 12 2.80 1 0.0073 0.20 2 10.5 0.22 0 0.3751 2.38 13 2.83 0 0.0068 0.20 0 9.9 0.18 0 0.4045 2.63 14 2.88 0 0.0061 0.19 2 9.5 0.28 0 0.3826 2.68 15 2.88 0 0.0069 0.16 3 11.5 0.24 0 0.4592 2.27 16 2.91 3 0.0075 0.26 0 9.7 0.18 0 0.3919 2.64 17 2.93 0 0.0072 0.18 2 11.0 0.24 0 0.4214 1.86 18 3.03 3 0.0079 0.28 0 10.2 0.19 0 0.3987 2.94 19 3.06 4 0.0090 0.30 4 11.9 0.23 0 0.4382 2.51 20 3.07 1 0.0074 0.20 1 9.7 0.20 0 0.4597 3.02 Ave 2.61 1 0.0068 0.21 1 9.8 0.20 0 0.3848 2.31 +/- 0.38 1 0.0008 0.05 2 1.0 0.04 0 0.0481 0.44 Min 1.81 0 0.0058 0.14 0 8.2 0.14 0 0.3108 1.52 Max 3.07 4 0.0090 0.30 4 11.9 0.28 0 0.4765 3.02 Cut 0.20 0.20 5.00 Overview file "znf42.ovw" written. PDB coordinate file "znf42.pdb" written, 20 conformers. - znf42: ramaplot znf42.rama nobackground label Struct fav add gen dis ------ --- --- --- --- 1 138 12 0 2 (GLU 125, GLU 425) forrtl: Stale NFS file handle forrtl: severe (38): error during write, unit 41, file /user/francis/znf42/8cyana/130_dup/znf42.grf Image PC Routine Line Source cyanaexe.intel-la 40000000004FC670 Unknown Unknown Unknown cyanaexe.intel-la 40000000004F8A50 Unknown Unknown Unknown cyanaexe.intel-la 40000000004A0250 Unknown Unknown Unknown cyanaexe.intel-la 40000000004207C0 Unknown Unknown Unknown cyanaexe.intel-la 400000000041FB70 Unknown Unknown Unknown cyanaexe.intel-la 4000000000473F90 Unknown Unknown Unknown cyanaexe.intel-la 4000000000470770 Unknown Unknown Unknown cyanaexe.intel-la 40000000002C5A30 Unknown Unknown Unknown cyanaexe.intel-la 40000000002C51E0 Unknown Unknown Unknown cyanaexe.intel-la 40000000002B08B0 Unknown Unknown Unknown cyanaexe.intel-la 4000000000295780 Unknown Unknown Unknown cyanaexe.intel-la 4000000000007370 Unknown Unknown Unknown cyanaexe.intel-la 4000000000006A90 Unknown Unknown Unknown libc.so.6.1 2000000000456970 Unknown Unknown Unknown cyanaexe.intel-la 40000000000068C0 Unknown Unknown Unknown forrtl: severe (28): CLOSE error, unit 41, file "Unknown" Image PC Routine Line Source cyanaexe.intel-la 40000000004FC670 Unknown Unknown Unknown cyanaexe.intel-la 40000000004F8A50 Unknown Unknown Unknown cyanaexe.intel-la 40000000004A0250 Unknown Unknown Unknown cyanaexe.intel-la 40000000004207C0 Unknown Unknown Unknown cyanaexe.intel-la 4000000000423180 Unknown Unknown Unknown cyanaexe.intel-la 4000000000420620 Unknown Unknown Unknown cyanaexe.intel-la 400000000041FB70 Unknown Unknown Unknown cyanaexe.intel-la 4000000000473F90 Unknown Unknown Unknown cyanaexe.intel-la 4000000000470770 Unknown Unknown Unknown cyanaexe.intel-la 40000000002C5A30 Unknown Unknown Unknown cyanaexe.intel-la 40000000002C51E0 Unknown Unknown Unknown cyanaexe.intel-la 40000000002B08B0 Unknown Unknown Unknown cyanaexe.intel-la 4000000000295780 Unknown Unknown Unknown cyanaexe.intel-la 4000000000007370 Unknown Unknown Unknown cyanaexe.intel-la 4000000000006A90 Unknown Unknown Unknown libc.so.6.1 2000000000456970 Unknown Unknown Unknown cyanaexe.intel-la 40000000000068C0 Unknown Unknown Unknown getRegFromUnwindContext: Can't get Gr0 from UnwindContext, using 0 getRegFromUnwindContext: Can't get Gr0 from UnwindContext, using 0 MPI_Recv: process in local group is dead (rank 1, comm 3) MPI_Recv: process in local group is dead (rank 2, comm 3) MPI_Recv: process in local group is dead (rank 4, comm 3) MPI_Recv: process in local group is dead (rank 8, comm 3) Rank (2, MPI_COMM_WORLD): Call stack within LAM: Rank (2, MPI_COMM_WORLD): - MPI_Recv() Rank (2, MPI_COMM_WORLD): - MPI_Bcast() Rank (2, MPI_COMM_WORLD): - MPI_Bcast() Rank (2, MPI_COMM_WORLD): - main() Rank (4, MPI_COMM_WORLD): Call stack within LAM: Rank (4, MPI_COMM_WORLD): - MPI_Recv() Rank (4, MPI_COMM_WORLD): - MPI_Bcast() Rank (4, MPI_COMM_WORLD): - MPI_Bcast() Rank (4, MPI_COMM_WORLD): - main() ----------------------------------------------------------------------------- One of the processes started by mpirun has exited with a nonzero exit code. This typically indicates that the process finished in error. If your process did not finish in error, be sure to include a "return 0" or "exit(0)" in your C code before exiting the application. PID 12156 failed on node n0 (192.168.96.101) with exit status 28. ----------------------------------------------------------------------------- MPI_Recv: process in local group is dead (rank 3, comm 3) Rank (6, MPI_COMM_WORLD): Call stack within LAM: Rank (6, MPI_COMM_WORLD): - MPI_Recv() Rank (6, MPI_COMM_WORLD): - MPI_Bcast() Rank (6, MPI_COMM_WORLD): - MPI_Bcast() Rank (6, MPI_COMM_WORLD): - main() Rank (8, MPI_COMM_WORLD): Call stack within LAM: Rank (8, MPI_COMM_WORLD): - MPI_Recv() Rank (8, MPI_COMM_WORLD): - MPI_Bcast() Rank (8, MPI_COMM_WORLD): - MPI_Bcast() Rank (8, MPI_COMM_WORLD): - main() MPI_Recv: process in local group is dead (rank 6, comm 3) Rank (12, MPI_COMM_WORLD): Call stack within LAM: Rank (12, MPI_COMM_WORLD): - MPI_Recv() Rank (12, MPI_COMM_WORLD): - MPI_Bcast() Rank (12, MPI_COMM_WORLD): - MPI_Bcast() Rank (12, MPI_COMM_WORLD): - main() Rank (16, MPI_COMM_WORLD): Call stack within LAM: Rank (16, MPI_COMM_WORLD): - MPI_Recv() Rank (16, MPI_COMM_WORLD): - MPI_Bcast() Rank (16, MPI_COMM_WORLD): - MPI_Bcast() Rank (16, MPI_COMM_WORLD): - main() LAM 7.2b1svn10112005/MPI 2 C++/ROMIO - Indiana University 20-Dec-2005 18:00:04