Warning: no access to tty (Bad file descriptor). Thus no job control in this shell. 13-Dec-2005 17:39:38 n-1<15500> ssi:boot:base:linear: booting n0 (wolf01) n-1<15500> ssi:boot:base:linear: booting n1 (wolf02) n-1<15500> ssi:boot:base:linear: booting n2 (wolf03) n-1<15500> ssi:boot:base:linear: booting n3 (wolf04) n-1<15500> ssi:boot:base:linear: booting n4 (wolf05) n-1<15500> ssi:boot:base:linear: booting n5 (wolf06) n-1<15500> ssi:boot:base:linear: booting n6 (wolf07) n-1<15500> ssi:boot:base:linear: booting n7 (wolf08) n-1<15500> ssi:boot:base:linear: booting n8 (wolf09) n-1<15500> ssi:boot:base:linear: booting n9 (wolf10) n-1<15500> ssi:boot:base:linear: booting n10 (wolf11) n-1<15500> ssi:boot:base:linear: booting n11 (wolf12) n-1<15500> ssi:boot:base:linear: booting n12 (wolf13) n-1<15500> 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, 1102 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1102 0.002 0.002 0.030 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, 1102 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1102 0.002 0.002 0.030 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, 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, 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, 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, 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 8336 upper limits added, 4/1386 at lower/upper bound, average 4.58 A. - znf42: write upl znf42-in.upl Distance constraint file "znf42-in.upl" written, 8336 upper limits, 8336 assignments. - znf42: distance modify Number of modified constraints: 4022 - znf42: write upl znf42.upl Distance constraint file "znf42.upl" written, 4022 upper limits, 4022 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, 4022 upper limits, 4022 assignments. - znf42: read aco znf42.aco Angle constraint file "znf42.aco" read, 262 constraints for 262 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 = 4.67878. Structure annealed in 43 s, f = 4.18766. Structure annealed in 44 s, f = 2.05285. Structure annealed in 43 s, f = 4.84754. Structure annealed in 44 s, f = 3.70712. Structure annealed in 43 s, f = 3.89596. Structure annealed in 44 s, f = 2.06747. Structure annealed in 43 s, f = 3.22958. Structure annealed in 43 s, f = 4.46141. Structure annealed in 44 s, f = 4.82100. Structure annealed in 44 s, f = 5.08042. Structure annealed in 43 s, f = 1.98830. Structure annealed in 43 s, f = 4.21352. Structure annealed in 44 s, f = 3.02494. Structure annealed in 44 s, f = 3.86337. Structure annealed in 44 s, f = 5.58761. Structure annealed in 44 s, f = 4.73061. Structure annealed in 43 s, f = 3.48933. Structure annealed in 43 s, f = 5.40550. Structure annealed in 44 s, f = 6.28599. Structure annealed in 43 s, f = 3.50934. Structure annealed in 44 s, f = 3.47677. Structure annealed in 44 s, f = 6.00218. Structure annealed in 44 s, f = 3.91001. Structure annealed in 43 s, f = 3.69618. Structure annealed in 43 s, f = 4.02722. Structure annealed in 43 s, f = 5.00185. Structure annealed in 43 s, f = 2.98545. Structure annealed in 43 s, f = 3.01889. Structure annealed in 43 s, f = 2.56322. Structure annealed in 43 s, f = 5.02813. Structure annealed in 43 s, f = 3.58536. Structure annealed in 43 s, f = 4.87701. Structure annealed in 44 s, f = 3.38176. Structure annealed in 44 s, f = 4.62006. Structure annealed in 44 s, f = 3.26763. Structure annealed in 43 s, f = 3.36940. Structure annealed in 44 s, f = 33.5015. Structure annealed in 43 s, f = 4.96103. Structure annealed in 44 s, f = 4.43359. Structure annealed in 43 s, f = 3.36023. Structure annealed in 44 s, f = 5.82983. Structure annealed in 44 s, f = 3.19350. Structure annealed in 43 s, f = 4.54280. Structure annealed in 43 s, f = 3.70547. Structure annealed in 43 s, f = 3.69035. Structure annealed in 44 s, f = 3.31611. Structure annealed in 44 s, f = 2.28058. Structure annealed in 43 s, f = 2.39868. Structure annealed in 43 s, f = 2.86222. Structure annealed in 43 s, f = 4.41077. Structure annealed in 43 s, f = 4.47641. Structure annealed in 43 s, f = 3.04973. Structure annealed in 43 s, f = 3.59088. Structure annealed in 43 s, f = 2.05799. Structure annealed in 43 s, f = 4.48938. Structure annealed in 46 s, f = 450.259. Structure annealed in 44 s, f = 3.84041. Structure annealed in 43 s, f = 3.63570. Structure annealed in 43 s, f = 4.12337. Structure annealed in 43 s, f = 5.38825. Structure annealed in 43 s, f = 2.63086. Structure annealed in 43 s, f = 5.42538. Structure annealed in 43 s, f = 1.97581. Structure annealed in 44 s, f = 8.46151. Structure annealed in 43 s, f = 4.06423. Structure annealed in 43 s, f = 3.43684. Structure annealed in 44 s, f = 3.80802. Structure annealed in 44 s, f = 4.61243. Structure annealed in 43 s, f = 3.83696. Structure annealed in 44 s, f = 3.08714. Structure annealed in 43 s, f = 2.79869. Structure annealed in 43 s, f = 4.70635. Structure annealed in 44 s, f = 7.38396. Structure annealed in 43 s, f = 4.65984. Structure annealed in 43 s, f = 4.05820. Structure annealed in 44 s, f = 3.04113. Structure annealed in 43 s, f = 4.14900. Structure annealed in 43 s, f = 5.53565. Structure annealed in 43 s, f = 3.35480. Structure annealed in 43 s, f = 2.08666. Structure annealed in 43 s, f = 4.30386. Structure annealed in 44 s, f = 3.15155. Structure annealed in 43 s, f = 4.94009. Structure annealed in 43 s, f = 3.13318. Structure annealed in 43 s, f = 3.58269. Structure annealed in 43 s, f = 3.55356. Structure annealed in 44 s, f = 4.04713. Structure annealed in 43 s, f = 4.58183. Structure annealed in 43 s, f = 3.75895. Structure annealed in 43 s, f = 4.64770. Structure annealed in 43 s, f = 3.75916. Structure annealed in 43 s, f = 3.73373. Structure annealed in 44 s, f = 4.53508. Structure annealed in 43 s, f = 2.66820. Structure annealed in 44 s, f = 3.96119. Structure annealed in 44 s, f = 4.32152. Structure annealed in 44 s, f = 3.43903. Structure annealed in 43 s, f = 2.82735. Structure annealed in 43 s, f = 3.30732. 100 structures finished in 180 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 1.98 0 0.0061 0.15 0 8.2 0.19 0 0.2308 1.37 2 1.99 0 0.0063 0.19 0 7.9 0.18 0 0.2679 1.39 3 2.05 1 0.0063 0.20 0 8.3 0.19 0 0.3287 2.31 4 2.06 0 0.0056 0.16 0 8.9 0.18 0 0.3645 3.29 5 2.07 1 0.0061 0.21 0 8.0 0.17 0 0.3665 2.66 6 2.09 0 0.0072 0.19 0 9.6 0.19 0 0.3995 2.77 7 2.28 0 0.0057 0.15 2 8.9 0.28 0 0.2828 1.35 8 2.40 1 0.0064 0.21 3 9.9 0.22 0 0.3417 1.89 9 2.56 0 0.0068 0.15 2 9.7 0.23 0 0.2870 1.44 10 2.63 2 0.0084 0.28 1 10.9 0.25 0 0.3460 2.19 11 2.67 0 0.0065 0.19 2 9.7 0.21 0 0.2914 1.70 12 2.80 2 0.0076 0.24 0 11.6 0.15 0 0.5163 4.12 13 2.83 0 0.0075 0.18 0 11.6 0.17 0 0.3334 1.48 14 2.86 0 0.0063 0.15 0 11.9 0.18 0 0.3119 1.67 15 2.99 2 0.0074 0.22 2 10.4 0.25 0 0.2945 1.59 16 3.02 3 0.0076 0.24 2 12.0 0.23 0 0.3583 1.93 17 3.02 4 0.0074 0.28 2 9.5 0.26 1 0.5182 5.74 18 3.04 0 0.0065 0.16 2 10.3 0.23 0 0.2692 1.28 19 3.05 0 0.0063 0.19 0 9.1 0.16 0 0.2618 1.44 20 3.09 2 0.0072 0.20 6 11.4 0.28 0 0.3454 2.32 Ave 2.57 1 0.0068 0.20 1 9.9 0.21 0 0.3358 2.20 +/- 0.41 1 0.0007 0.04 2 1.3 0.04 0 0.0733 1.09 Min 1.98 0 0.0056 0.15 0 7.9 0.15 0 0.2308 1.28 Max 3.09 4 0.0084 0.28 6 12.0 0.28 1 0.5182 5.74 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 ------ --- --- --- --- forrtl: Stale NFS file handle forrtl: severe (38): error during write, unit 41, file /user/francis/znf42/8cyana/122d_a_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 15582 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 17:43:11