Warning: no access to tty (Bad file descriptor). Thus no job control in this shell. 13-Dec-2005 23:32:19 n-1<18157> ssi:boot:base:linear: booting n0 (wolf01) n-1<18157> ssi:boot:base:linear: booting n1 (wolf02) n-1<18157> ssi:boot:base:linear: booting n2 (wolf03) n-1<18157> ssi:boot:base:linear: booting n3 (wolf04) n-1<18157> ssi:boot:base:linear: booting n4 (wolf05) n-1<18157> ssi:boot:base:linear: booting n5 (wolf06) n-1<18157> ssi:boot:base:linear: booting n6 (wolf07) n-1<18157> ssi:boot:base:linear: booting n7 (wolf08) n-1<18157> ssi:boot:base:linear: booting n8 (wolf09) n-1<18157> ssi:boot:base:linear: booting n9 (wolf10) n-1<18157> ssi:boot:base:linear: booting n10 (wolf11) n-1<18157> ssi:boot:base:linear: booting n11 (wolf12) n-1<18157> ssi:boot:base:linear: booting n12 (wolf13) n-1<18157> 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, 1983 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, 1983 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, 1983 chemical shifts. - peakcheck: read peaks n15no format= *** WARNING: Inconsistent heavy atom assignment for peak 1410. Peak list "n15no.peaks" read, 1274 peaks, 1100 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1100 0.002 0.002 0.030 0.011 0 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 0 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13ar Proton list: znf42 - peakcheck: read prot znf42 unknown=skip Chemical shift list "znf42.prot" read, 1983 chemical shifts. - peakcheck: read peaks c13ar format= Peak list "c13ar.peaks" read, 292 peaks, 238 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 238 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, 1983 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, 1983 chemical shifts. - peakcheck: read peaks c13nob format= *** WARNING: Assignment of peak 10378 not found in chemical shift list. *** WARNING: Assignment of peak 10380 not found in chemical shift list. *** WARNING: Assignment of peak 10381 not found in chemical shift list. *** WARNING: Assignment of peak 10382 not found in chemical shift list. *** WARNING: Assignment of peak 13211 not found in chemical shift list. *** WARNING: Assignment of peak 13212 not found in chemical shift list. *** WARNING: Assignment of peak 13217 not found in chemical shift list. *** WARNING: Assignment of peak 13218 not found in chemical shift list. *** WARNING: Assignment of peak 14360 not found in chemical shift list. *** WARNING: Assignment of peak 14361 not found in chemical shift list. *** WARNING: Assignment of peak 14522 not found in chemical shift list. *** WARNING: Assignment of peak 14523 not found in chemical shift list. *** WARNING: Assignment of peak 14524 not found in chemical shift list. *** WARNING: Assignment of peak 14525 not found in chemical shift list. *** WARNING: Assignment of peak 14526 not found in chemical shift list. Peak list "c13nob.peaks" read, 3489 peaks, 3173 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 3180 0.000 0.002 0.030 0.009 0 0.030 2 3475 0.000 0.000 0.026 0.002 0 0.030 3 3475 0.000 0.000 0.297 0.023 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 : n15nob Proton list: znf42 - peakcheck: read prot znf42 unknown=skip Chemical shift list "znf42.prot" read, 1983 chemical shifts. - peakcheck: read peaks n15nob format= *** WARNING: Assignment of peak 11410 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 11410. Peak list "n15nob.peaks" read, 1274 peaks, 1100 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1100 0.002 0.002 0.030 0.011 0 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 0 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13arb Proton list: znf42 - peakcheck: read prot znf42 unknown=skip Chemical shift list "znf42.prot" read, 1983 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, 1983 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, 1983 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: 297 8.5% 3.00-3.99 A: 679 19.5% 4.00-4.99 A: 1372 39.3% 5.00-5.99 A: 1141 32.7% 6.00- A: 0 0.0% All: 3489 100.0% - calibration: read prot znf42 unknown=warn append Chemical shift list "znf42.prot" read, 1983 chemical shifts. - calibration: read peaks n15no format= append *** WARNING: Inconsistent heavy atom assignment for peak 1410. Peak list "n15no.peaks" read, 1274 peaks, 1100 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, 1983 chemical shifts. - calibration: read peaks c13ar format= append Peak list "c13ar.peaks" read, 292 peaks, 238 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, 1983 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, 1983 chemical shifts. - calibration: read peaks c13nob format= append *** WARNING: Assignment of peak 10378 not found in chemical shift list. *** WARNING: Assignment of peak 10380 not found in chemical shift list. *** WARNING: Assignment of peak 10381 not found in chemical shift list. *** WARNING: Assignment of peak 10382 not found in chemical shift list. *** WARNING: Assignment of peak 13211 not found in chemical shift list. *** WARNING: Assignment of peak 13212 not found in chemical shift list. *** WARNING: Assignment of peak 13217 not found in chemical shift list. *** WARNING: Assignment of peak 13218 not found in chemical shift list. *** WARNING: Assignment of peak 14360 not found in chemical shift list. *** WARNING: Assignment of peak 14361 not found in chemical shift list. *** WARNING: Assignment of peak 14522 not found in chemical shift list. *** WARNING: Assignment of peak 14523 not found in chemical shift list. *** WARNING: Assignment of peak 14524 not found in chemical shift list. *** WARNING: Assignment of peak 14525 not found in chemical shift list. *** WARNING: Assignment of peak 14526 not found in chemical shift list. Peak list "c13nob.peaks" read, 3489 peaks, 3173 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: 297 8.5% 3.00-3.99 A: 679 19.5% 4.00-4.99 A: 1372 39.3% 5.00-5.99 A: 1141 32.7% 6.00- A: 0 0.0% All: 3489 100.0% - calibration: read prot znf42 unknown=warn append Chemical shift list "znf42.prot" read, 1983 chemical shifts. - calibration: read peaks n15nob format= append *** WARNING: Assignment of peak 11410 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 11410. Peak list "n15nob.peaks" read, 1274 peaks, 1100 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, 1983 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, 1983 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 8332 upper limits added, 4/1384 at lower/upper bound, average 4.58 A. - znf42: write upl znf42-in.upl Distance constraint file "znf42-in.upl" written, 8332 upper limits, 8332 assignments. - znf42: distance modify Number of modified constraints: 4018 - znf42: write upl znf42.upl Distance constraint file "znf42.upl" written, 4018 upper limits, 4018 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, 4018 upper limits, 4018 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 = 2.82441. Structure annealed in 43 s, f = 3.80396. Structure annealed in 43 s, f = 3.23733. Structure annealed in 43 s, f = 3.96499. Structure annealed in 43 s, f = 3.86740. Structure annealed in 44 s, f = 4.89264. Structure annealed in 43 s, f = 3.94637. Structure annealed in 43 s, f = 1.78628. Structure annealed in 43 s, f = 4.18918. Structure annealed in 43 s, f = 2.26275. Structure annealed in 43 s, f = 4.28560. Structure annealed in 44 s, f = 3.60453. Structure annealed in 43 s, f = 3.93519. Structure annealed in 49 s, f = 970.554. Structure annealed in 43 s, f = 3.88820. Structure annealed in 44 s, f = 3.75581. Structure annealed in 43 s, f = 4.02938. Structure annealed in 43 s, f = 3.72486. Structure annealed in 43 s, f = 3.74327. Structure annealed in 43 s, f = 4.09073. Structure annealed in 43 s, f = 3.56890. Structure annealed in 43 s, f = 2.85311. Structure annealed in 43 s, f = 3.34717. Structure annealed in 43 s, f = 2.92281. Structure annealed in 43 s, f = 4.03847. Structure annealed in 42 s, f = 3.52248. Structure annealed in 43 s, f = 4.19953. Structure annealed in 43 s, f = 4.82215. Structure annealed in 43 s, f = 3.88203. Structure annealed in 43 s, f = 3.19166. Structure annealed in 43 s, f = 11.8658. Structure annealed in 44 s, f = 3.38747. Structure annealed in 43 s, f = 3.59825. Structure annealed in 44 s, f = 113.357. Structure annealed in 43 s, f = 4.58575. Structure annealed in 44 s, f = 5.42888. Structure annealed in 44 s, f = 5.22886. Structure annealed in 43 s, f = 4.58390. Structure annealed in 43 s, f = 3.94744. Structure annealed in 43 s, f = 3.38980. Structure annealed in 43 s, f = 6.26498. Structure annealed in 44 s, f = 3.95211. Structure annealed in 43 s, f = 3.71618. Structure annealed in 43 s, f = 3.43948. Structure annealed in 43 s, f = 3.79817. Structure annealed in 43 s, f = 4.12739. Structure annealed in 43 s, f = 3.91626. Structure annealed in 44 s, f = 4.27042. Structure annealed in 44 s, f = 4.23769. Structure annealed in 43 s, f = 4.53605. Structure annealed in 43 s, f = 2.12931. Structure annealed in 43 s, f = 2.73175. Structure annealed in 43 s, f = 3.65152. Structure annealed in 44 s, f = 3.01676. Structure annealed in 43 s, f = 4.33681. Structure annealed in 43 s, f = 3.29388. Structure annealed in 43 s, f = 2.99351. Structure annealed in 43 s, f = 4.66635. Structure annealed in 43 s, f = 3.81576. Structure annealed in 43 s, f = 4.00500. Structure annealed in 44 s, f = 2.36583. Structure annealed in 43 s, f = 4.04856. Structure annealed in 43 s, f = 4.03020. Structure annealed in 43 s, f = 3.24654. Structure annealed in 43 s, f = 2.68121. Structure annealed in 43 s, f = 4.11135. Structure annealed in 43 s, f = 3.05854. Structure annealed in 43 s, f = 3.48316. Structure annealed in 43 s, f = 5.10744. Structure annealed in 43 s, f = 3.15230. Structure annealed in 44 s, f = 4.38246. Structure annealed in 43 s, f = 3.01587. Structure annealed in 44 s, f = 3.05487. Structure annealed in 44 s, f = 2.94430. Structure annealed in 43 s, f = 5.19205. Structure annealed in 42 s, f = 4.30929. Structure annealed in 43 s, f = 3.49792. Structure annealed in 43 s, f = 17.5324. Structure annealed in 44 s, f = 3.79519. Structure annealed in 47 s, f = 341.860. Structure annealed in 43 s, f = 4.92148. Structure annealed in 43 s, f = 4.27832. Structure annealed in 43 s, f = 3.52566. Structure annealed in 43 s, f = 3.40724. Structure annealed in 43 s, f = 4.53432. Structure annealed in 44 s, f = 5.55899. Structure annealed in 43 s, f = 3.11390. Structure annealed in 43 s, f = 3.77052. Structure annealed in 43 s, f = 3.52792. Structure annealed in 43 s, f = 5.08455. Structure annealed in 44 s, f = 3.79439. Structure annealed in 43 s, f = 3.40059. Structure annealed in 43 s, f = 2.79006. Structure annealed in 43 s, f = 4.35614. Structure annealed in 43 s, f = 4.71907. Structure annealed in 44 s, f = 2.50538. Structure annealed in 44 s, f = 3.80035. Structure annealed in 44 s, f = 114.676. Structure annealed in 44 s, f = 3.05044. Structure annealed in 43 s, f = 3.72132. 100 structures finished in 183 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 1.79 0 0.0062 0.16 0 9.5 0.14 0 0.3210 2.07 2 2.13 0 0.0068 0.18 0 8.4 0.17 0 0.2626 1.55 3 2.26 0 0.0064 0.17 0 8.3 0.14 0 0.3578 2.93 4 2.37 2 0.0072 0.20 2 9.2 0.24 0 0.4001 2.77 5 2.51 0 0.0065 0.15 2 9.5 0.22 0 0.3559 2.35 6 2.68 2 0.0061 0.21 2 9.4 0.24 0 0.3321 1.88 7 2.73 0 0.0069 0.20 4 10.0 0.28 0 0.3092 2.06 8 2.79 0 0.0069 0.19 4 10.2 0.28 0 0.3666 2.37 9 2.82 0 0.0062 0.14 1 9.6 0.23 0 0.4560 2.88 10 2.85 0 0.0071 0.17 2 10.6 0.22 0 0.4990 2.65 11 2.92 4 0.0078 0.22 0 10.2 0.19 0 0.3743 2.83 12 2.94 0 0.0065 0.17 2 9.5 0.25 0 0.3677 1.95 13 2.99 0 0.0075 0.19 2 12.1 0.23 0 0.3953 1.94 14 3.02 2 0.0066 0.24 2 10.6 0.22 0 0.3913 1.89 15 3.02 0 0.0069 0.20 3 10.1 0.25 0 0.3721 2.01 16 3.05 1 0.0064 0.32 0 8.2 0.14 0 0.3021 1.63 17 3.06 0 0.0070 0.20 0 9.6 0.18 0 0.4137 2.95 18 3.06 0 0.0074 0.16 2 10.6 0.28 0 0.4042 2.40 19 3.11 0 0.0072 0.20 4 10.5 0.23 0 0.3062 1.48 20 3.15 1 0.0077 0.21 0 9.5 0.18 0 0.3933 2.74 Ave 2.76 1 0.0069 0.19 2 9.8 0.22 0 0.3690 2.27 +/- 0.36 1 0.0005 0.04 1 0.9 0.04 0 0.0537 0.47 Min 1.79 0 0.0061 0.14 0 8.2 0.14 0 0.2626 1.48 Max 3.15 4 0.0078 0.32 4 12.1 0.28 0 0.4990 2.95 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 ------ --- --- --- --- 1 140 10 0 2 (ARG 124, ARG 424) forrtl: Stale NFS file handle forrtl: severe (38): error during write, unit 41, file /user/francis/znf42/8cyana/123a_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 (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() 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() ----------------------------------------------------------------------------- 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 18239 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 13-Dec-2005 23:35:55