Warning: no access to tty (Bad file descriptor). Thus no job control in this shell. 21-Dec-2005 11:50:17 n-1<20827> ssi:boot:base:linear: booting n0 (wolf01) n-1<20827> ssi:boot:base:linear: booting n1 (wolf02) n-1<20827> ssi:boot:base:linear: booting n2 (wolf03) n-1<20827> ssi:boot:base:linear: booting n3 (wolf04) n-1<20827> ssi:boot:base:linear: booting n4 (wolf05) n-1<20827> ssi:boot:base:linear: booting n5 (wolf06) n-1<20827> ssi:boot:base:linear: booting n6 (wolf07) n-1<20827> ssi:boot:base:linear: booting n7 (wolf08) n-1<20827> ssi:boot:base:linear: booting n8 (wolf09) n-1<20827> ssi:boot:base:linear: booting n9 (wolf10) n-1<20827> ssi:boot:base:linear: booting n10 (wolf11) n-1<20827> ssi:boot:base:linear: booting n11 (wolf12) n-1<20827> ssi:boot:base:linear: booting n12 (wolf13) n-1<20827> 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, 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 0.030 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, 3187 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 3187 0.000 0.002 0.030 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, 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, 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, 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 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, 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 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 8350 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, 8350 upper limits, 8350 assignments. - znf42: distance modify Number of modified constraints: 4079 - znf42: write upl znf42.upl Distance constraint file "znf42.upl" written, 4079 upper limits, 4079 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, 4079 upper limits, 4079 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 42 s, f = 10.6601. Structure annealed in 43 s, f = 10.5171. Structure annealed in 43 s, f = 10.3898. Structure annealed in 43 s, f = 10.3355. Structure annealed in 43 s, f = 9.79096. Structure annealed in 43 s, f = 9.65941. Structure annealed in 43 s, f = 9.89310. Structure annealed in 43 s, f = 9.97851. Structure annealed in 42 s, f = 10.3826. Structure annealed in 44 s, f = 295.460. Structure annealed in 43 s, f = 10.1154. Structure annealed in 42 s, f = 9.23904. Structure annealed in 43 s, f = 10.4140. Structure annealed in 43 s, f = 10.8686. Structure annealed in 42 s, f = 9.41591. Structure annealed in 43 s, f = 142.732. Structure annealed in 43 s, f = 10.9389. Structure annealed in 43 s, f = 8.91884. Structure annealed in 43 s, f = 8.90724. Structure annealed in 43 s, f = 11.2388. Structure annealed in 43 s, f = 9.63426. Structure annealed in 43 s, f = 9.78305. Structure annealed in 43 s, f = 9.56523. Structure annealed in 43 s, f = 8.63581. Structure annealed in 43 s, f = 10.6070. Structure annealed in 42 s, f = 10.7303. Structure annealed in 43 s, f = 8.76395. Structure annealed in 43 s, f = 11.3146. Structure annealed in 43 s, f = 9.85216. Structure annealed in 43 s, f = 10.9452. Structure annealed in 43 s, f = 10.7448. Structure annealed in 46 s, f = 664.661. Structure annealed in 43 s, f = 9.82681. Structure annealed in 43 s, f = 8.19111. Structure annealed in 43 s, f = 11.3588. Structure annealed in 43 s, f = 10.0081. Structure annealed in 43 s, f = 230.491. Structure annealed in 43 s, f = 10.4064. Structure annealed in 43 s, f = 9.83034. Structure annealed in 42 s, f = 10.7581. Structure annealed in 43 s, f = 10.6393. Structure annealed in 43 s, f = 10.6560. Structure annealed in 43 s, f = 12.6152. Structure annealed in 43 s, f = 168.323. Structure annealed in 43 s, f = 10.6218. Structure annealed in 43 s, f = 10.5611. Structure annealed in 43 s, f = 8.73478. Structure annealed in 43 s, f = 161.516. Structure annealed in 43 s, f = 10.7708. Structure annealed in 43 s, f = 17.8879. Structure annealed in 42 s, f = 14.5022. Structure annealed in 43 s, f = 10.9555. Structure annealed in 43 s, f = 9.28594. Structure annealed in 43 s, f = 10.1184. Structure annealed in 43 s, f = 10.2843. Structure annealed in 43 s, f = 56.3843. Structure annealed in 43 s, f = 9.59166. Structure annealed in 43 s, f = 9.97791. Structure annealed in 42 s, f = 8.47812. Structure annealed in 43 s, f = 10.0383. Structure annealed in 44 s, f = 12.8319. Structure annealed in 46 s, f = 735.346. Structure annealed in 43 s, f = 11.0564. Structure annealed in 43 s, f = 10.9287. Structure annealed in 43 s, f = 8.87097. Structure annealed in 43 s, f = 9.19500. Structure annealed in 44 s, f = 10.1644. Structure annealed in 43 s, f = 158.430. Structure annealed in 43 s, f = 10.1303. Structure annealed in 44 s, f = 235.619. Structure annealed in 43 s, f = 9.91224. Structure annealed in 43 s, f = 9.52435. Structure annealed in 43 s, f = 9.99092. Structure annealed in 43 s, f = 11.3535. Structure annealed in 42 s, f = 10.2714. Structure annealed in 41 s, f = 12.8409. Structure annealed in 43 s, f = 12.0693. Structure annealed in 43 s, f = 10.2930. Structure annealed in 43 s, f = 10.1165. Structure annealed in 43 s, f = 12.4997. Structure annealed in 42 s, f = 10.1641. Structure annealed in 43 s, f = 12.5032. Structure annealed in 44 s, f = 11.4355. Structure annealed in 43 s, f = 8.62950. Structure annealed in 43 s, f = 9.79089. Structure annealed in 43 s, f = 9.45654. Structure annealed in 42 s, f = 11.2225. Structure annealed in 43 s, f = 8.77648. Structure annealed in 43 s, f = 9.57875. Structure annealed in 43 s, f = 9.64087. Structure annealed in 46 s, f = 606.975. Structure annealed in 43 s, f = 9.81102. Structure annealed in 43 s, f = 10.6172. Structure annealed in 43 s, f = 9.22983. Structure annealed in 43 s, f = 9.66357. Structure annealed in 42 s, f = 8.57704. Structure annealed in 43 s, f = 9.37420. Structure annealed in 43 s, f = 11.1125. Structure annealed in 46 s, f = 712.047. Structure annealed in 43 s, f = 9.07420. 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 8.19 20 0.0178 0.68 6 17.0 0.34 1 0.8438 5.44 2 8.48 20 0.0180 0.73 6 18.2 0.31 1 0.6857 5.22 3 8.58 19 0.0186 0.86 8 17.9 0.24 0 0.6846 3.77 4 8.63 22 0.0182 0.58 4 17.8 0.35 1 0.7615 5.75 5 8.64 18 0.0189 0.78 5 17.0 0.26 1 0.6153 5.03 6 8.74 18 0.0185 0.68 4 17.2 0.25 1 0.7201 5.02 7 8.76 22 0.0188 0.68 5 18.3 0.25 0 0.6787 4.78 8 8.78 20 0.0187 0.74 5 17.5 0.25 0 0.6336 3.97 9 8.87 20 0.0192 0.74 5 18.3 0.26 0 0.6455 4.64 10 8.91 15 0.0194 0.77 5 19.5 0.26 0 0.6931 4.48 11 8.92 20 0.0182 0.62 7 17.9 0.32 1 0.8711 5.29 12 9.07 23 0.0192 0.63 5 16.9 0.35 1 0.6762 5.65 13 9.20 23 0.0190 0.64 4 20.8 0.33 1 0.8747 5.22 14 9.23 26 0.0191 0.55 5 20.3 0.32 0 0.7101 4.80 15 9.24 18 0.0190 0.70 4 19.4 0.32 2 0.8025 5.24 16 9.29 23 0.0186 0.66 5 19.7 0.34 1 0.7462 5.89 17 9.37 26 0.0194 0.66 4 19.1 0.25 0 0.7432 4.50 18 9.42 18 0.0188 0.55 8 19.2 0.40 1 0.6562 5.74 19 9.46 22 0.0187 0.71 5 18.4 0.25 0 0.7834 4.85 20 9.52 20 0.0183 0.56 10 20.1 0.35 2 0.8029 5.59 Ave 8.96 21 0.0187 0.68 6 18.5 0.30 1 0.7314 5.04 +/- 0.36 3 0.0004 0.08 2 1.2 0.05 1 0.0758 0.57 Min 8.19 15 0.0178 0.55 4 16.9 0.24 0 0.6153 3.77 Max 9.52 26 0.0194 0.86 10 20.8 0.40 2 0.8747 5.89 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/140_dup-final/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 20909 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 11:53:52