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[07:10:54] + Processing work unit
[07:10:54] Core required: FahCore_b4.exe
[07:10:54] Core not found.
[07:10:54] - Core is not present or corrupted.
[07:10:54] - Attempting to download new core...
[07:10:54] + Downloading new core: FahCore_b4.exe
[07:10:54] + 10240 bytes downloaded
[07:10:55] + 20480 bytes downloaded
...
...
[07:11:01] + 1167360 bytes downloaded
[07:11:01] + 1172407 bytes downloaded
[07:11:01] Verifying core Core_b4.fah...
[07:11:01] Signature is VALID
[07:11:01]
[07:11:01] Trying to unzip core FahCore_b4.exe
[07:11:02] Decompressed FahCore_b4.exe (3672064 bytes) successfully
[07:11:07] + Core successfully engaged
[07:11:12]
[07:11:12] + Processing work unit
[07:11:12] Core required: FahCore_b4.exe
[07:11:12] Core found.
[07:11:12] Working on queue slot 06 [October 13 07:11:12 UTC]
[07:11:12] + Working ...
[07:11:12] ******* Log Started 13/Oct/2009 03:11:12 *******
[07:11:12] Core command line: .\FahCore_b4.exe -dir work/ -suffix 06 -checkpoint 3 -lifeline 4572 -version 623
[07:11:12] type 1000
[07:11:12] core_type 180
[07:11:12] core_ver 0
[07:11:12] compression_type 1
[07:11:12] checkbits f2a85029-cf2164dd-0e1c6a6c-84f5d8d4-fb80ad93
[07:11:12] run 4338
[07:11:12] clone 0
[07:11:12] gen 0
[07:11:12] user_id 0x00000000000000000000000000000000
[07:11:12] work_id 0x00000000000132994aa6ec2900001100
[07:11:12] mach_id 4
[07:11:12] data_size 329216
[07:11:12] compressed_size 38143
[07:11:12] data_checksum 43f502d3-ba3ab9e4-4e704cbb-107c927f-c221d271
[07:11:12] project_id 1031
[07:11:12] Reading tar file protomol.conf
[07:11:12] Reading tar file par_all27_prot_lipid.inp
[07:11:12] Reading tar file scpismQuartic.inp
[07:11:12] Reading tar file ww_exteq_nowater1.pdb
[07:11:12] Reading tar file ww_exteq_nowater1.psf
[07:11:12] Digital signatures verified
[07:11:12] =+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+= ProtoMol +=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+ Description: A rapid PROTOtyping MOLecular dynamics object-oriented
[07:11:12] component based framework.
[07:11:12] Version: 3.1
[07:11:12] SVN revision: 1698
[07:11:12] Repository: https://protomol.svn.sourceforge.net/svnroot/protomol/trunk/protomol
[07:11:12] Homepage: http://protomol.sourceforge.net/
[07:11:12] Report bugs to: [email protected], [email protected]
[07:11:12] Compiler: cl
[07:11:12] Flags: /nologo /TP
[07:11:12] Extra libs:
[07:11:12] Built by:
[07:11:12] Build platform: win32
[07:11:12] Build date: Oct 8 2009, 19:45:32
[07:11:12] Checksumming: Enabled for Folding@Home file protection.
[07:11:12] Please cite: T. Matthey, T. Cickovski, S. S. Hampton, A. Ko, Q. Ma, M.
[07:11:12] Nyerges, T. Raeder, T. Slabach, and J. A. Izaguirre. ProtoMol:
[07:11:12] An object-oriented framework for prototyping novel algorithms
[07:11:12] for molecular dynamics. ACM Trans. Math. Softw., 30(3):237 265,
[07:11:12] 2004.
[07:11:12] =+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+
[07:11:12] Recoverable Error: Ignoring: Gui false
[07:11:12] Using PDB posfile 'ww_exteq_nowater1.pdb' (544).
[07:11:12] Using temperature 300K for the velocities (544).
[07:11:12] Using PSF file 'ww_exteq_nowater1.psf' (544).
[07:11:12] Using PAR file 'par_all27_prot_lipid.inp', new charmm force field.
[07:11:12] Using SCPISM file 'scpismQuartic.inp'.
[07:11:12] SCPISM: doSCPISM set to 4.
[07:11:12] Hint: Reduced fast delta max of ExclusionTable from 31 to 26.
[07:11:12] Random temperature : 306.368K
[07:11:12] Removed linear momentum : (-0.460286,-0.168401,0.651021)
[07:11:12] Removed angular momentum : (-14.0393,0.262553,14.168)
[07:11:12] Actual start temperature : 306.177K
[07:11:12] Virial tensor : false
[07:11:12] Molecular virial tensor : false
[07:11:12] =+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+= Outputs =+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+Output Checkpoint checkpt 50000 0 ww_exteq_nowater1. ww_exteq_nowater1..
[07:11:12] Output DCDFile ww.dcd 500 false.
[07:11:12] Output FAHFile ../current.xyz 50000.
[07:11:12] Output FAHGUI ProtoMol Project 1 52753 1 Protomol_3.0 0 false.
[07:11:12] Output Screen true 50000.
[07:11:12] =+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+ Integrator =+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+integrator {
[07:11:12] Level 0 LangevinLeapfrog {
[07:11:12] timestep 1
[07:11:12] temperature 300
[07:11:12] gamma 91
[07:11:12] seed 6876
[07:11:12] Force Improper
[07:11:12] Force Dihedral
[07:11:12] Force Bond
[07:11:12] Force Angle
[07:11:12] Force LennardJones CoulombSCPISM BornRadii -switchingFunction C2 -switchingFunction C2 -switchingFunction Cutoff -algorithm NonbondedCutoff
[07:11:12] -switchon 15 # C2 swf switch on
[07:11:12] -cutoff 20 # C2 swf cutoff
[07:11:12] -D 80 # Bulk solvent dielectric
[07:11:12] -switchon 8 # C2 swf switch on
[07:11:12] -cutoff 20 # C2 swf cutoff
[07:11:12] -bornswitch 3 # Born Switch type
[07:11:12] -cutoff 5 # cutoff swf cutoff
[07:11:12] -cutoff 20 # algorithm cutoff
[07:11:12] Force BornSelf -switchingFunction Cutoff -algorithm NonbondedCutoff
[07:11:12] -bornswitch 3 # Born Switch type
[07:11:12] -D 80 # Bulk solvent dielectric constant.
[07:11:12] -cutoff 5 # cutoff swf cutoff
[07:11:12] -cutoff 5 # algorithm cutoff
[07:11:12] }
[07:11:12] }
[07:11:12] =+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+= Topology +=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+Atoms : 544
[07:11:12] AtomTypes : 32
[07:11:12] Bonds : 553
[07:11:12] Angles : 989
[07:11:12] Dihedrals : 1460 (1529)
[07:11:12] Impropers : 90
[07:11:12] Molecules : 1
[07:11:12] Water : 0
[07:11:12] Pairs : 724
[07:11:12] Degree of freedom : 1629
[07:11:12] Molecule pair dist's : true
[07:11:12] Exclusion pairs : 2962
[07:11:12] Max exclusion dist : 26
[07:11:12] Time : 0
[07:11:12] CellManager : Cubic
[07:11:12] BoundaryConditions : Vacuum orthogonal
[07:11:12] coulombScalingFactor : 1
[07:11:12] exclude : scaled1-4
[07:11:12] cellSize : 5
[07:11:12] Atom density : 0.00352248026312843
[07:11:12] Atom/cell : 0.440310032891054
[07:11:12] Real cell size : (5,5,5)
[07:11:12] Cell dimension : (12,11,11)
[07:11:12] Simulation box : (-1.#INF,-1.#INF,-1.#INF)-(1.#INF,1.#INF,1.#INF) (1.#INF,1.#INF,1.#INF)
[07:11:12] Particle : (-63.18,16.969,23.937)-(-5.439,68.229,76.115) (57.741,51.26,52.178)
[07:11:12] Particle extended : (-63.18,16.969,23.937)-(-5.439,68.229,76.115) (57.741,51.26,52.178)
[07:11:12] =+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+
[07:11:12] Step : 0, Time : 0.000 [ns], TE : -3085.6467 [kcal/mol], T : 306.1766 [K], V : 154436.64 [AA^3]
[07:14:13] Checkpointing: Step 8231. . .done
[07:17:14] Checkpointing: Step 16651. . .done
[07:20:15] Checkpointing: Step 24995. . .done
[07:23:16] Checkpointing: Step 34068. . .done
[07:26:17] Checkpointing: Step 43323. . .done
[07:28:28] Step: 50000
[07:28:28] Checkpointing: Step 50000. . .done
[07:28:28] Step : 50000, Time : 0.050 [ns], TE : -3001.7919 [kcal/mol], T : 304.4402 [K], V : 153483.68 [AA^3]
[07:29:18] Checkpointing: Step 52516. . .done
[07:32:19] Checkpointing: Step 61614. . .done
[07:35:20] Checkpointing: Step 70716. . .done
[07:38:21] Checkpointing: Step 79891. . .done
[07:41:22] Checkpointing: Step 89165. . .done
[07:44:23] Checkpointing: Step 98248. . .done
[07:44:57] Step: 100000
[07:44:57] Checkpointing: Step 100000. . .done
[07:44:57] Step : 100000, Time : 0.100 [ns], TE : -2994.3014 [kcal/mol], T : 284.7704 [K], V : 141498.54 [AA^3]
[07:47:24] Checkpointing: Step 107436. . .done
[07:50:25] Checkpointing: Step 116629. . .done
[07:53:26] Checkpointing: Step 125275. . .done
[07:56:27] Checkpointing: Step 133647. . .done
[07:59:28] Checkpointing: Step 141809. . .done
[08:02:22] Step: 150000
[08:02:22] Checkpointing: Step 150000. . .done
[08:02:22] Step : 150000, Time : 0.150 [ns], TE : -3011.1544 [kcal/mol], T : 293.0303 [K], V : 148087.99 [AA^3]
[08:02:29] Checkpointing: Step 150285. . .done
[08:05:30] Checkpointing: Step 159015. . .done
[08:08:31] Checkpointing: Step 167328. . .done