null Sun 23 Dec 22:22:46 GMT 2018 ############### You are running ARP/wARP 8.0 ############### Working directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir Job ID is set to 2eth-2.3-parrot-hancs X-ray data file /users/emra500/scratch/Dataset/hancsChltofom/2eth-2.3-parrot-hancs.mtz Sequence file /users/emra500/scratch/Dataset/hancsChltofom/2eth-2.3-parrot-hancs.fasta Tracing mode WARPNTRACEPHASES Creating directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir/2eth-2.3-parrot-hancs Accepted label: fp=FP Accepted label: sigfp=SIGFP Accepted label: phibest=hltofom.Phi_fom.phi Accepted label: fom=hltofom.Phi_fom.fom mtz labels taken: FP SIGFP hltofom.Phi_fom.phi hltofom.Phi_fom.fom Parameter file /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir/2eth-2.3-parrot-hancs/arp_warp_classic.par Job launched in /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir/2eth-2.3-parrot-hancs ############### You are running ARP/wARP 8.0 ############### ============================================================ Please cite at least one of the publications below for the ARP/wARP application you are using: Lamzin VS, Wilson KS. (1993) Automated refinement of protein models. Acta Crystallogr D Biol Crystallogr. 49, 129-147 Morris RJ, Perrakis A. Lamzin VS. (2003) ARP/wARP and automatic interpretation of protein electron density maps. In Methods Enzymol. (Carter, C.W. & Sweet, R.M. eds.) 374, 229-244 Langer GG, Hazledine S, Wiegels T, Carolan C, Lamzin VS. (2013) Visual automated macromolecular model building. Acta Crystallogr D Biol Crystallogr. 69, 635-641 Use of Refmac is an essential part of model building with ARP/wARP. Please acknowledge the use of Refmac by citing the following publication: Murshudov GN, Skubak P, Lebedev AA, Pannu NS, Steiner RA, Nicholls RA, Winn MD, Long F, Vagin AA. (2011) REFMAC5 for the refinement of macromolecular crystal structures. Acta Crystallogr D Biol Crystallogr. 67, 355-367 ============================================================ Sun 23 Dec 22:22:56 GMT 2018 You are running ARP/wARP version 8.0 Entering warp_tracing.sh from COMMAND_LINE_SUBMISSION The working directory: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir/2eth-2.3-parrot-hancs ARP/wARP software version: 8.0 The parameter file: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir/2eth-2.3-parrot-hancs/arp_warp_classic.par ARP/wARP will run in subdirectory: temp_tracing Checking the estimated solvent content Computed solvent content is outside allowed range. Target number of residues/nucleotides is changed to 293 and 0 Target number of residues in the AU: 293 Target solvent content: 0.5786 Checking the provided sequence file Detected sequence length: 154 Maximum limit of NCS related copies: 60 Number of NCS-related molecules: 2 Adjusted target number of residues: 308 Adjusted target solvent content: 0.56 Input MTZ file: 2eth-2.3-parrot-hancs.mtz.cad Column labels for model refinement: FP SIGFP Column labels to obtain initial map: FP hltofom.Phi_fom.phi hltofom.Phi_fom.fom Space group number: 5 Cell parameters: 98.852 58.439 80.432 90.000 125.913 90.000 Input sequence file: 2eth-2.3-parrot-hancs.fasta_lf Building free atoms model in initial map for 2464 target number of atoms Had to go as low as 0.65 sigma, to complete atoms search. ARP/wARP will be iterated with REFMAC5 50 refinement / model update cycles will be run in total. Atoms will be removed below 1.0 sigma in 2mFoDFc map and added above 3.2 sigma in mFoDFc map. Refmac Refinement Parameters 3 REFMAC cycle(s) with 1.0 1.0 fractional shifts damping in each cycle. Conditional restraints will be used Weight for restraints is set to AUTO Solvent mask correction will be used Anisotropic scaling with no bulk solvent correction Model Building Parameters Main chain tracing will take place every 5 refinement / model update cycles. Side chain docking will be performed from autobuilding cycle number 1 NCS extension will be performed at every building cycle. NCS restraints will be applied at each refinement cycle. Loops will be built when appropriate and at the last cycle Resolution range: 65.143 2.300 Wilson plot Bfac: 44.24 14516 reflections ( 87.11 % complete ) and 0 restraints for refining 2726 atoms. Observations/parameters ratio is 1.33 ------------------------------------------------------ Starting model: R = 0.3282 (Rfree = 0.000). ------------------------------------------------------ Cycle 0: After refmac, R = 0.2839 (Rfree = 0.000) for 2726 atoms. Found 46 (62 requested) and removed 36 (31 requested) atoms. ------------------------------------------------------ Building Cycle 1 Atomic shape factors 2.81 2.59 NCS extension: 0 residues added, 2736 seeds are put forward Round 1: 180 peptides, 20 chains. Longest chain 23 peptides. Score 0.604 Round 2: 206 peptides, 16 chains. Longest chain 23 peptides. Score 0.729 Round 3: 220 peptides, 12 chains. Longest chain 47 peptides. Score 0.800 Round 4: 235 peptides, 11 chains. Longest chain 44 peptides. Score 0.834 Round 5: 238 peptides, 11 chains. Longest chain 77 peptides. Score 0.838 Taking the results from Round 5 Chains 12, Residues 227, Estimated correctness of the model 96.0 % 4 chains (153 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 112 A and 115 A Built loop between residues 74 B and 77 B 10 chains (231 residues) following loop building 2 chains (157 residues) in sequence following loop building ------------------------------------------------------ 14516 reflections ( 87.11 % complete ) and 3246 restraints for refining 2338 atoms. 1674 conditional restraints added. Observations/parameters ratio is 1.55 ------------------------------------------------------ Cycle 1: After refmac, R = 0.2876 (Rfree = 0.000) for 2338 atoms. Found 39 (53 requested) and removed 37 (26 requested) atoms. Cycle 2: After refmac, R = 0.2698 (Rfree = 0.000) for 2307 atoms. Found 19 (52 requested) and removed 36 (26 requested) atoms. Cycle 3: After refmac, R = 0.2615 (Rfree = 0.000) for 2277 atoms. Found 26 (50 requested) and removed 31 (26 requested) atoms. Cycle 4: After refmac, R = 0.2516 (Rfree = 0.000) for 2255 atoms. Found 18 (49 requested) and removed 28 (26 requested) atoms. Cycle 5: After refmac, R = 0.2364 (Rfree = 0.000) for 2242 atoms. Found 13 (47 requested) and removed 25 (25 requested) atoms. ------------------------------------------------------ Building Cycle 2 Atomic shape factors 2.63 2.43 NCS extension: 157 residues added (37 deleted due to clashes), 2393 seeds are put forward Round 1: 225 peptides, 6 chains. Longest chain 90 peptides. Score 0.860 Round 2: 229 peptides, 8 chains. Longest chain 114 peptides. Score 0.850 Round 3: 233 peptides, 7 chains. Longest chain 80 peptides. Score 0.863 Round 4: 233 peptides, 10 chains. Longest chain 86 peptides. Score 0.839 Round 5: 228 peptides, 15 chains. Longest chain 48 peptides. Score 0.786 Taking the results from Round 3 Chains 7, Residues 226, Estimated correctness of the model 97.1 % 4 chains (187 residues) have been docked in sequence Building loops using Loopy2018 7 chains (226 residues) following loop building 4 chains (187 residues) in sequence following loop building ------------------------------------------------------ 14516 reflections ( 87.11 % complete ) and 3031 restraints for refining 2337 atoms. 1349 conditional restraints added. Observations/parameters ratio is 1.55 ------------------------------------------------------ Cycle 6: After refmac, R = 0.2700 (Rfree = 0.000) for 2337 atoms. Found 33 (48 requested) and removed 42 (26 requested) atoms. Cycle 7: After refmac, R = 0.2462 (Rfree = 0.000) for 2323 atoms. Found 16 (47 requested) and removed 26 (26 requested) atoms. Cycle 8: After refmac, R = 0.2440 (Rfree = 0.000) for 2307 atoms. Found 14 (46 requested) and removed 27 (26 requested) atoms. Cycle 9: After refmac, R = 0.2352 (Rfree = 0.000) for 2285 atoms. Found 15 (44 requested) and removed 26 (26 requested) atoms. Cycle 10: After refmac, R = 0.2286 (Rfree = 0.000) for 2270 atoms. Found 10 (43 requested) and removed 26 (26 requested) atoms. ------------------------------------------------------ Building Cycle 3 Atomic shape factors 2.63 2.43 NCS extension: 13 residues added (10 deleted due to clashes), 2269 seeds are put forward Round 1: 232 peptides, 8 chains. Longest chain 62 peptides. Score 0.854 Round 2: 236 peptides, 7 chains. Longest chain 114 peptides. Score 0.867 Round 3: 232 peptides, 10 chains. Longest chain 89 peptides. Score 0.838 Round 4: 232 peptides, 10 chains. Longest chain 92 peptides. Score 0.838 Round 5: 232 peptides, 9 chains. Longest chain 77 peptides. Score 0.846 Taking the results from Round 2 Chains 8, Residues 229, Estimated correctness of the model 97.2 % 3 chains (166 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 123 B and 126 B 7 chains (231 residues) following loop building 2 chains (168 residues) in sequence following loop building ------------------------------------------------------ 14516 reflections ( 87.11 % complete ) and 3110 restraints for refining 2336 atoms. 1481 conditional restraints added. Observations/parameters ratio is 1.55 ------------------------------------------------------ Cycle 11: After refmac, R = 0.2354 (Rfree = 0.000) for 2336 atoms. Found 23 (42 requested) and removed 33 (26 requested) atoms. Cycle 12: After refmac, R = 0.2220 (Rfree = 0.000) for 2322 atoms. Found 15 (41 requested) and removed 30 (26 requested) atoms. Cycle 13: After refmac, R = 0.2177 (Rfree = 0.000) for 2303 atoms. Found 9 (40 requested) and removed 26 (26 requested) atoms. Cycle 14: After refmac, R = 0.2117 (Rfree = 0.000) for 2283 atoms. Found 9 (38 requested) and removed 26 (26 requested) atoms. Cycle 15: After refmac, R = 0.2106 (Rfree = 0.000) for 2266 atoms. Found 9 (37 requested) and removed 26 (26 requested) atoms. ------------------------------------------------------ Building Cycle 4 Atomic shape factors 2.58 2.38 NCS extension: 52 residues added (6 deleted due to clashes), 2306 seeds are put forward Round 1: 239 peptides, 8 chains. Longest chain 81 peptides. Score 0.863 Round 2: 230 peptides, 11 chains. Longest chain 79 peptides. Score 0.826 Round 3: 235 peptides, 8 chains. Longest chain 74 peptides. Score 0.858 Round 4: 230 peptides, 11 chains. Longest chain 74 peptides. Score 0.826 Round 5: 231 peptides, 13 chains. Longest chain 45 peptides. Score 0.810 Taking the results from Round 1 Chains 10, Residues 231, Estimated correctness of the model 97.1 % 5 chains (202 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 67 A and 75 A Built loop between residues 72 B and 75 B Built loop between residues 91 B and 94 B 6 chains (238 residues) following loop building 2 chains (213 residues) in sequence following loop building ------------------------------------------------------ 14516 reflections ( 87.11 % complete ) and 2763 restraints for refining 2337 atoms. 924 conditional restraints added. Observations/parameters ratio is 1.55 ------------------------------------------------------ Cycle 16: After refmac, R = 0.2351 (Rfree = 0.000) for 2337 atoms. Found 25 (37 requested) and removed 33 (26 requested) atoms. Cycle 17: After refmac, R = 0.2213 (Rfree = 0.000) for 2320 atoms. Found 20 (36 requested) and removed 28 (26 requested) atoms. Cycle 18: After refmac, R = 0.2161 (Rfree = 0.000) for 2306 atoms. Found 11 (35 requested) and removed 27 (26 requested) atoms. Cycle 19: After refmac, R = 0.2163 (Rfree = 0.000) for 2284 atoms. Found 17 (33 requested) and removed 28 (26 requested) atoms. Cycle 20: After refmac, R = 0.2160 (Rfree = 0.000) for 2273 atoms. Found 16 (32 requested) and removed 26 (26 requested) atoms. ------------------------------------------------------ Building Cycle 5 Atomic shape factors 2.59 2.39 NCS extension: 8 residues added (3 deleted due to clashes), 2276 seeds are put forward Round 1: 239 peptides, 8 chains. Longest chain 79 peptides. Score 0.863 Round 2: 244 peptides, 7 chains. Longest chain 92 peptides. Score 0.877 Round 3: 240 peptides, 8 chains. Longest chain 81 peptides. Score 0.864 Round 4: 242 peptides, 10 chains. Longest chain 51 peptides. Score 0.852 Round 5: 243 peptides, 9 chains. Longest chain 81 peptides. Score 0.861 Taking the results from Round 2 Chains 9, Residues 237, Estimated correctness of the model 97.6 % 5 chains (217 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 58 A and 61 A Built loop between residues 51 B and 54 B Built loop between residues 65 B and 71 B 5 chains (245 residues) following loop building 2 chains (226 residues) in sequence following loop building ------------------------------------------------------ 14516 reflections ( 87.11 % complete ) and 2629 restraints for refining 2337 atoms. 710 conditional restraints added. Observations/parameters ratio is 1.55 ------------------------------------------------------ Cycle 21: After refmac, R = 0.2295 (Rfree = 0.000) for 2337 atoms. Found 24 (32 requested) and removed 32 (26 requested) atoms. Cycle 22: After refmac, R = 0.2158 (Rfree = 0.000) for 2322 atoms. Found 18 (31 requested) and removed 26 (26 requested) atoms. Cycle 23: After refmac, R = 0.2116 (Rfree = 0.000) for 2311 atoms. Found 12 (30 requested) and removed 26 (26 requested) atoms. Cycle 24: After refmac, R = 0.2112 (Rfree = 0.000) for 2290 atoms. Found 10 (28 requested) and removed 27 (26 requested) atoms. Cycle 25: After refmac, R = 0.2121 (Rfree = 0.000) for 2272 atoms. Found 17 (27 requested) and removed 26 (26 requested) atoms. ------------------------------------------------------ Building Cycle 6 Atomic shape factors 2.61 2.41 NCS extension: 0 residues added, 2267 seeds are put forward Round 1: 237 peptides, 6 chains. Longest chain 79 peptides. Score 0.876 Round 2: 246 peptides, 8 chains. Longest chain 94 peptides. Score 0.872 Round 3: 238 peptides, 6 chains. Longest chain 83 peptides. Score 0.877 Round 4: 240 peptides, 13 chains. Longest chain 56 peptides. Score 0.825 Round 5: 249 peptides, 7 chains. Longest chain 79 peptides. Score 0.882 Taking the results from Round 5 Chains 8, Residues 242, Estimated correctness of the model 97.8 % 5 chains (223 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 59 A and 63 A Built loop between residues 115 A and 119 A Built loop between residues 116 B and 121 B 4 chains (250 residues) following loop building 2 chains (233 residues) in sequence following loop building ------------------------------------------------------ 14516 reflections ( 87.11 % complete ) and 2605 restraints for refining 2344 atoms. 630 conditional restraints added. Observations/parameters ratio is 1.55 ------------------------------------------------------ Cycle 26: After refmac, R = 0.2380 (Rfree = 0.000) for 2344 atoms. Found 26 (26 requested) and removed 35 (26 requested) atoms. Cycle 27: After refmac, R = 0.2225 (Rfree = 0.000) for 2333 atoms. Found 16 (26 requested) and removed 27 (26 requested) atoms. Cycle 28: After refmac, R = 0.2185 (Rfree = 0.000) for 2319 atoms. Found 12 (26 requested) and removed 26 (26 requested) atoms. Cycle 29: After refmac, R = 0.2161 (Rfree = 0.000) for 2303 atoms. Found 18 (26 requested) and removed 26 (26 requested) atoms. Cycle 30: After refmac, R = 0.2168 (Rfree = 0.000) for 2293 atoms. Found 16 (26 requested) and removed 26 (26 requested) atoms. ------------------------------------------------------ Building Cycle 7 Atomic shape factors 2.58 2.38 NCS extension: 6 residues added (1 deleted due to clashes), 2293 seeds are put forward Round 1: 246 peptides, 5 chains. Longest chain 82 peptides. Score 0.893 Round 2: 241 peptides, 6 chains. Longest chain 95 peptides. Score 0.880 Round 3: 244 peptides, 10 chains. Longest chain 56 peptides. Score 0.855 Round 4: 240 peptides, 8 chains. Longest chain 85 peptides. Score 0.864 Round 5: 241 peptides, 9 chains. Longest chain 57 peptides. Score 0.858 Taking the results from Round 1 Chains 5, Residues 241, Estimated correctness of the model 98.1 % 4 chains (227 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 119 A and 122 A Built loop between residues 66 B and 70 B 3 chains (246 residues) following loop building 2 chains (232 residues) in sequence following loop building ------------------------------------------------------ 14516 reflections ( 87.11 % complete ) and 2631 restraints for refining 2337 atoms. 678 conditional restraints added. Observations/parameters ratio is 1.55 ------------------------------------------------------ Cycle 31: After refmac, R = 0.2267 (Rfree = 0.000) for 2337 atoms. Found 26 (26 requested) and removed 32 (26 requested) atoms. Cycle 32: After refmac, R = 0.2133 (Rfree = 0.000) for 2325 atoms. Found 13 (26 requested) and removed 26 (26 requested) atoms. Cycle 33: After refmac, R = 0.2097 (Rfree = 0.000) for 2309 atoms. Found 11 (26 requested) and removed 26 (26 requested) atoms. Cycle 34: After refmac, R = 0.2086 (Rfree = 0.000) for 2291 atoms. Found 12 (26 requested) and removed 26 (26 requested) atoms. Cycle 35: After refmac, R = 0.2105 (Rfree = 0.000) for 2275 atoms. Found 14 (26 requested) and removed 26 (26 requested) atoms. ------------------------------------------------------ Building Cycle 8 Atomic shape factors 2.59 2.39 NCS extension: 7 residues added (0 deleted due to clashes), 2271 seeds are put forward Round 1: 245 peptides, 6 chains. Longest chain 81 peptides. Score 0.885 Round 2: 240 peptides, 9 chains. Longest chain 54 peptides. Score 0.857 Round 3: 238 peptides, 7 chains. Longest chain 93 peptides. Score 0.870 Round 4: 233 peptides, 9 chains. Longest chain 82 peptides. Score 0.847 Round 5: 233 peptides, 12 chains. Longest chain 40 peptides. Score 0.822 Taking the results from Round 1 Chains 6, Residues 239, Estimated correctness of the model 97.9 % 5 chains (224 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 66 A and 70 A Built loop between residues 94 A and 98 A Built loop between residues 118 B and 121 B 3 chains (247 residues) following loop building 2 chains (232 residues) in sequence following loop building ------------------------------------------------------ 14516 reflections ( 87.11 % complete ) and 2579 restraints for refining 2337 atoms. 622 conditional restraints added. Observations/parameters ratio is 1.55 ------------------------------------------------------ Cycle 36: After refmac, R = 0.2292 (Rfree = 0.000) for 2337 atoms. Found 26 (26 requested) and removed 31 (26 requested) atoms. Cycle 37: After refmac, R = 0.2138 (Rfree = 0.000) for 2326 atoms. Found 19 (26 requested) and removed 26 (26 requested) atoms. Cycle 38: After refmac, R = 0.2099 (Rfree = 0.000) for 2316 atoms. Found 18 (26 requested) and removed 26 (26 requested) atoms. Cycle 39: After refmac, R = 0.2118 (Rfree = 0.000) for 2303 atoms. Found 17 (26 requested) and removed 26 (26 requested) atoms. Cycle 40: After refmac, R = 0.2113 (Rfree = 0.000) for 2291 atoms. Found 17 (26 requested) and removed 26 (26 requested) atoms. ------------------------------------------------------ Building Cycle 9 Atomic shape factors 2.58 2.38 NCS extension: 7 residues added (0 deleted due to clashes), 2290 seeds are put forward Round 1: 239 peptides, 6 chains. Longest chain 82 peptides. Score 0.878 Round 2: 240 peptides, 7 chains. Longest chain 114 peptides. Score 0.872 Round 3: 246 peptides, 9 chains. Longest chain 79 peptides. Score 0.865 Round 4: 243 peptides, 10 chains. Longest chain 76 peptides. Score 0.853 Round 5: 236 peptides, 13 chains. Longest chain 46 peptides. Score 0.818 Taking the results from Round 1 Chains 7, Residues 233, Estimated correctness of the model 97.6 % 5 chains (215 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 119 A and 122 A Built loop between residues 66 B and 70 B Built loop between residues 94 B and 102 B 3 chains (241 residues) following loop building 2 chains (227 residues) in sequence following loop building ------------------------------------------------------ 14516 reflections ( 87.11 % complete ) and 2630 restraints for refining 2337 atoms. 720 conditional restraints added. Observations/parameters ratio is 1.55 ------------------------------------------------------ Cycle 41: After refmac, R = 0.2257 (Rfree = 0.000) for 2337 atoms. Found 26 (26 requested) and removed 29 (26 requested) atoms. Cycle 42: After refmac, R = 0.2179 (Rfree = 0.000) for 2333 atoms. Found 25 (26 requested) and removed 26 (26 requested) atoms. Cycle 43: After refmac, R = 0.2109 (Rfree = 0.000) for 2331 atoms. Found 21 (26 requested) and removed 26 (26 requested) atoms. Cycle 44: After refmac, R = 0.2078 (Rfree = 0.000) for 2323 atoms. Found 13 (26 requested) and removed 26 (26 requested) atoms. Cycle 45: After refmac, R = 0.2068 (Rfree = 0.000) for 2308 atoms. Found 20 (26 requested) and removed 26 (26 requested) atoms. ------------------------------------------------------ Building Cycle 10 Atomic shape factors 2.60 2.40 NCS extension: 0 residues added, 2306 seeds are put forward Round 1: 238 peptides, 5 chains. Longest chain 112 peptides. Score 0.884 Round 2: 230 peptides, 6 chains. Longest chain 94 peptides. Score 0.867 Round 3: 236 peptides, 6 chains. Longest chain 94 peptides. Score 0.874 Round 4: 237 peptides, 7 chains. Longest chain 83 peptides. Score 0.868 Round 5: 235 peptides, 10 chains. Longest chain 76 peptides. Score 0.842 Taking the results from Round 1 Last building cycle: Chain fragments will be rearranged Chains 5, Residues 233, Estimated correctness of the model 97.9 % 4 chains (219 residues) have been docked in sequence Sequence coverage is 93 % All DUM atoms will be removed Building loops using Loopy2018 Built loop between residues 66 B and 70 B Built loop between residues 94 B and 97 B 3 chains (238 residues) following loop building 2 chains (224 residues) in sequence following loop building ------------------------------------------------------ ---> Final restrained refinement block. Update only waters. 14516 reflections ( 87.11 % complete ) and 1884 restraints for refining 1861 atoms. Observations/parameters ratio is 1.95 ------------------------------------------------------ Cycle 46: After refmac, R = 0.3011 (Rfree = 0.000) for 1861 atoms. Found 10 (21 requested) and removed 0 (21 requested) atoms. Cycle 47: After refmac, R = 0.2878 (Rfree = 0.000) for 1861 atoms. Found 5 (21 requested) and removed 0 (21 requested) atoms. Cycle 48: After refmac, R = 0.2827 (Rfree = 0.000) for 1861 atoms. Found 3 (21 requested) and removed 2 (21 requested) atoms. Cycle 49: After refmac, R = 0.2811 (Rfree = 0.000) for 1861 atoms. Found 4 (21 requested) and removed 0 (21 requested) atoms. Writing output files ... Normal termination of warpNtrace Sun 23 Dec 23:15:55 GMT 2018 Job finished. TimeTaking 53.14 Used memory is bytes: 7757992