Warning: no access to tty (Bad file descriptor). Thus no job control in this shell. 21-Dec-2005 13:36:40 n-1<22189> ssi:boot:base:linear: booting n0 (wolf01) n-1<22189> ssi:boot:base:linear: booting n1 (wolf02) n-1<22189> ssi:boot:base:linear: booting n2 (wolf03) n-1<22189> ssi:boot:base:linear: booting n3 (wolf04) n-1<22189> ssi:boot:base:linear: booting n4 (wolf05) n-1<22189> ssi:boot:base:linear: booting n5 (wolf06) n-1<22189> ssi:boot:base:linear: booting n6 (wolf07) n-1<22189> ssi:boot:base:linear: booting n7 (wolf08) n-1<22189> ssi:boot:base:linear: booting n8 (wolf09) n-1<22189> ssi:boot:base:linear: booting n9 (wolf10) n-1<22189> ssi:boot:base:linear: booting n10 (wolf11) n-1<22189> ssi:boot:base:linear: booting n11 (wolf12) n-1<22189> ssi:boot:base:linear: booting n12 (wolf13) n-1<22189> 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: finalstereo 125 stereospecific assignments defined. - 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, 3183 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 3183 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, 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, 1984 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 0.006 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, 3183 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 3183 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 : 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, 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, 1984 chemical shifts. - peakcheck: read peaks c13arb format= Peak list "c13arb.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 0.006 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, 3183 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, 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, 1984 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, 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, 3183 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, 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, 1984 chemical shifts. - calibration: read peaks c13arb format= append Peak list "c13arb.peaks" read, 292 peaks, 238 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 8338 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, 8338 upper limits, 8338 assignments. - znf42: distance modify Number of modified constraints: 4073 - znf42: write upl znf42.upl Distance constraint file "znf42.upl" written, 4073 upper limits, 4073 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, 4073 upper limits, 4073 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 45 s, f = 682.871. Structure annealed in 43 s, f = 7.87705. Structure annealed in 43 s, f = 9.31147. Structure annealed in 43 s, f = 10.2275. Structure annealed in 43 s, f = 8.69210. Structure annealed in 43 s, f = 9.20657. Structure annealed in 43 s, f = 7.38601. Structure annealed in 43 s, f = 6.54510. Structure annealed in 43 s, f = 7.07505. Structure annealed in 43 s, f = 8.67462. Structure annealed in 43 s, f = 9.46747. Structure annealed in 43 s, f = 8.06098. Structure annealed in 43 s, f = 8.18361. Structure annealed in 43 s, f = 9.49833. Structure annealed in 43 s, f = 8.06711. Structure annealed in 43 s, f = 7.92004. Structure annealed in 42 s, f = 8.66028. Structure annealed in 42 s, f = 7.31502. Structure annealed in 43 s, f = 7.85571. Structure annealed in 43 s, f = 8.11885. Structure annealed in 43 s, f = 7.84541. Structure annealed in 43 s, f = 8.03446. Structure annealed in 43 s, f = 8.97615. Structure annealed in 43 s, f = 7.29394. Structure annealed in 43 s, f = 7.52631. Structure annealed in 43 s, f = 8.48201. Structure annealed in 44 s, f = 8.23306. Structure annealed in 43 s, f = 7.73545. Structure annealed in 43 s, f = 9.31066. Structure annealed in 43 s, f = 8.47149. Structure annealed in 42 s, f = 9.67558. Structure annealed in 42 s, f = 8.15951. Structure annealed in 42 s, f = 6.33694. Structure annealed in 43 s, f = 7.56074. Structure annealed in 43 s, f = 8.77574. Structure annealed in 43 s, f = 6.12241. Structure annealed in 42 s, f = 8.67760. Structure annealed in 43 s, f = 8.29358. Structure annealed in 43 s, f = 8.73103. Structure annealed in 42 s, f = 9.94675. Structure annealed in 42 s, f = 6.49949. Structure annealed in 44 s, f = 291.578. Structure annealed in 42 s, f = 9.32599. Structure annealed in 42 s, f = 9.05596. Structure annealed in 43 s, f = 7.41957. Structure annealed in 43 s, f = 8.42285. Structure annealed in 43 s, f = 7.72594. Structure annealed in 43 s, f = 16.6409. Structure annealed in 43 s, f = 10.0885. Structure annealed in 42 s, f = 8.36877. Structure annealed in 43 s, f = 14.9186. Structure annealed in 43 s, f = 8.41988. Structure annealed in 43 s, f = 7.49446. Structure annealed in 43 s, f = 8.51043. Structure annealed in 42 s, f = 10.0966. Structure annealed in 43 s, f = 160.647. Structure annealed in 43 s, f = 8.50766. Structure annealed in 43 s, f = 6.50142. Structure annealed in 43 s, f = 8.79958. Structure annealed in 42 s, f = 6.32949. Structure annealed in 43 s, f = 6.82027. Structure annealed in 43 s, f = 6.50245. Structure annealed in 44 s, f = 261.923. Structure annealed in 43 s, f = 154.486. Structure annealed in 42 s, f = 8.44736. Structure annealed in 43 s, f = 5.99544. Structure annealed in 43 s, f = 7.99115. Structure annealed in 43 s, f = 6.72293. Structure annealed in 43 s, f = 8.21433. Structure annealed in 43 s, f = 8.33324. Structure annealed in 43 s, f = 5.77325. Structure annealed in 43 s, f = 6.90697. Structure annealed in 43 s, f = 7.98277. Structure annealed in 43 s, f = 8.99701. Structure annealed in 42 s, f = 7.26335. Structure annealed in 43 s, f = 7.59762. Structure annealed in 42 s, f = 7.27492. Structure annealed in 43 s, f = 9.33135. Structure annealed in 43 s, f = 7.87674. Structure annealed in 43 s, f = 10.0483. Structure annealed in 43 s, f = 7.13827. Structure annealed in 42 s, f = 10.4300. Structure annealed in 43 s, f = 8.34900. Structure annealed in 43 s, f = 159.625. Structure annealed in 43 s, f = 7.22498. Structure annealed in 43 s, f = 10.5878. Structure annealed in 43 s, f = 8.33560. Structure annealed in 43 s, f = 5.81798. Structure annealed in 42 s, f = 8.42038. Structure annealed in 43 s, f = 7.11699. Structure annealed in 43 s, f = 7.77025. Structure annealed in 43 s, f = 6.55887. Structure annealed in 43 s, f = 6.89495. Structure annealed in 43 s, f = 8.26351. Structure annealed in 43 s, f = 9.09659. Structure annealed in 43 s, f = 152.204. Structure annealed in 42 s, f = 7.90198. Structure annealed in 43 s, f = 8.53119. Structure annealed in 43 s, f = 8.86769. Structure annealed in 43 s, f = 16.0137. 100 structures finished in 178 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 5.77 9 0.0137 0.47 4 15.5 0.22 0 0.6135 3.58 2 5.82 8 0.0137 0.64 6 14.6 0.27 0 0.5991 4.29 3 6.00 13 0.0150 0.68 2 16.4 0.27 0 0.5999 4.29 4 6.12 9 0.0145 0.50 4 16.7 0.23 0 0.5974 2.94 5 6.33 10 0.0139 0.50 5 16.9 0.23 0 0.7206 3.96 6 6.34 14 0.0146 0.66 4 15.0 0.27 0 0.6170 4.17 7 6.50 18 0.0155 0.49 1 14.8 0.25 0 0.4967 2.27 8 6.50 9 0.0141 0.49 5 17.0 0.23 0 0.7339 3.77 9 6.50 9 0.0140 0.51 6 15.6 0.24 0 0.5731 3.39 10 6.55 13 0.0150 0.72 2 15.5 0.26 0 0.5845 4.31 11 6.56 11 0.0152 0.65 4 16.9 0.27 0 0.6176 4.01 12 6.72 13 0.0148 0.69 3 16.2 0.26 0 0.5973 4.03 13 6.82 10 0.0138 0.67 9 16.6 0.27 0 0.6174 4.53 14 6.90 18 0.0154 0.64 2 17.0 0.27 0 0.5958 4.10 15 6.91 10 0.0144 0.71 5 18.2 0.27 0 0.6552 4.70 16 7.08 12 0.0147 0.48 7 17.7 0.23 1 0.6895 5.27 17 7.12 9 0.0147 0.67 4 16.2 0.26 0 0.6809 4.83 18 7.14 17 0.0159 0.52 2 16.5 0.23 0 0.5907 3.36 19 7.23 12 0.0143 0.64 5 15.9 0.27 0 0.6412 4.55 20 7.26 19 0.0151 0.47 5 16.8 0.24 0 0.6220 2.52 Ave 6.61 12 0.0146 0.59 4 16.3 0.25 0 0.6222 3.94 +/- 0.44 3 0.0006 0.09 2 0.9 0.02 0 0.0526 0.74 Min 5.77 8 0.0137 0.47 1 14.6 0.22 0 0.4967 2.27 Max 7.26 19 0.0159 0.72 9 18.2 0.27 1 0.7339 5.27 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/150a-stereo-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 22271 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 21-Dec-2005 13:40:12