Task 38581082

Name PFKFB3_A12_A18_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND5121_0
Workunit 31545608
Created 12 Dec 2025, 10:33:27 UTC
Sent 12 Dec 2025, 10:33:29 UTC
Report deadline 17 Dec 2025, 10:33:29 UTC
Received 12 Dec 2025, 18:57:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639495
Run time 4 hours 16 min 38 sec
CPU time 4 hours 16 min 38 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,519.59 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 742.41 MB
Peak swap size 10.17 GB
Peak disk usage 3.60 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
15:44:26 (31960): wrapper (7.9.26016): starting
15:44:26 (31960): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A18_0.pdb
QB_A12_A18_0.xml
QB_A12_A18_equil.pdb
QB_A12_A18.inpcrd
QB_A12_A18_input.yaml
QB_A12_A18_mdlambda.pdb
QB_A12_A18_min.pdb
QB_A12_A18_npt.pdb
QB_A12_A18.pdb
QB_A12_A18.prmtop
QB_A12_A18_sys.xml
QB_A12_A18_therm.pdb
run.bat
run.sh
15:44:28 (31960): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:44:28 (31960): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'X:\BOINC_Data\02_9002\slots\0\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'X:\BOINC_Data\02_9002\slots\0\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
19:52:06 (31960): C:/Windows/system32/cmd.exe exited; CPU time 15398.703125
19:52:06 (31960): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 bytes in 8 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 847152173 bytes.
Dumping objects ->
{3835649} normal block at 0x0000027D7F9ED990, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835638} normal block at 0x0000027D7F9EDC30, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835627} normal block at 0x0000027D7F154E00, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835616} normal block at 0x0000027D7F155490, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835605} normal block at 0x0000027D7F1551F0, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835574} normal block at 0x0000027D7FA35130, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835563} normal block at 0x0000027D7FA49810, 195 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835560} normal block at 0x0000027D7F14E0E0, 8 bytes long.
 Data: <  n }   > 00 00 6E 7F 7D 02 00 00 
{3834733} normal block at 0x0000027D7FA49010, 195 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000027D7F14D820, 8 bytes long.
 Data: < &#216;  }   > 20 D8 13 7F 7D 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000027D7F141610, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000027D7F142840, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000027D7F155CC0, 16 bytes long.
 Data: < l  }           > 88 6C 15 7F 7D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000027D7F155BD0, 16 bytes long.
 Data: <`l  }           > 60 6C 15 7F 7D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000027D7F151CB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000027D7F1563F0, 16 bytes long.
 Data: <8l  }           > 38 6C 15 7F 7D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000027D7F1568F0, 16 bytes long.
 Data: < l  }           > 10 6C 15 7F 7D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000027D7F156710, 16 bytes long.
 Data: <&#232;k  }           > E8 6B 15 7F 7D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000027D7F1566C0, 16 bytes long.
 Data: <&#192;k  }           > C0 6B 15 7F 7D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000027D7F154D90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000027D7F155A40, 16 bytes long.
 Data: <X   }           > 58 08 14 7F 7D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000027D7F151530, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000027D7F1567B0, 16 bytes long.
 Data: <0   }           > 30 08 14 7F 7D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000027D7F155FE0, 16 bytes long.
 Data: <    }           > 08 08 14 7F 7D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000027D7F1568A0, 16 bytes long.
 Data: <&#224;   }           > E0 07 14 7F 7D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000027D7F156300, 16 bytes long.
 Data: <&#184;   }           > B8 07 14 7F 7D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000027D7F156080, 16 bytes long.
 Data: <    }           > 90 07 14 7F 7D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000027D7F156260, 16 bytes long.
 Data: <h   }           > 68 07 14 7F 7D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000027D7F1513B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000027D7F155E50, 16 bytes long.
 Data: <@   }           > 40 07 14 7F 7D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000027D7F140740, 320 bytes long.
 Data: <P^  }   &#176;   }   > 50 5E 15 7F 7D 02 00 00 B0 13 15 7F 7D 02 00 00 
{273} normal block at 0x0000027D7F156670, 16 bytes long.
 Data: <&#160;k  }           > A0 6B 15 7F 7D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000027D7F156210, 16 bytes long.
 Data: <xk  }           > 78 6B 15 7F 7D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000027D7F151D70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000027D7F156760, 16 bytes long.
 Data: <Pk  }           > 50 6B 15 7F 7D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000027D7F1518F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000027D7F1565D0, 16 bytes long.
 Data: < j  }           > 98 6A 15 7F 7D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000027D7F155D10, 16 bytes long.
 Data: <pj  }           > 70 6A 15 7F 7D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000027D7F1561C0, 16 bytes long.
 Data: <Hj  }           > 48 6A 15 7F 7D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000027D7F156620, 16 bytes long.
 Data: < j  }           > 20 6A 15 7F 7D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000027D7F1562B0, 16 bytes long.
 Data: <&#248;i  }           > F8 69 15 7F 7D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000027D7F1559F0, 16 bytes long.
 Data: <&#208;i  }           > D0 69 15 7F 7D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000027D7F155F90, 16 bytes long.
 Data: <`R  }           > 60 52 15 7F 7D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000027D7F155260, 40 bytes long.
 Data: < _  }   0Q&#163; }   > 90 5F 15 7F 7D 02 00 00 30 51 A3 7F 7D 02 00 00 
{259} normal block at 0x0000027D7F156800, 16 bytes long.
 Data: <&#176;i  }           > B0 69 15 7F 7D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000027D7F156490, 16 bytes long.
 Data: < i  }           > 88 69 15 7F 7D 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000027D7F1515F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000027D7F155F40, 16 bytes long.
 Data: <`i  }           > 60 69 15 7F 7D 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000027D7F156960, 992 bytes long.
 Data: <@_  }   &#240;   }   > 40 5F 15 7F 7D 02 00 00 F0 15 15 7F 7D 02 00 00 
{91} normal block at 0x0000027D7F151BF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000027D7F14D6E0, 16 bytes long.
 Data: <&#160;&#199;  }           > A0 C7 13 7F 7D 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000027D7F13C7A0, 40 bytes long.
 Data: <&#224;&#214;  }   &#240;   }   > E0 D6 14 7F 7D 02 00 00 F0 1B 15 7F 7D 02 00 00 
{68} normal block at 0x0000027D7F14D5A0, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 1C 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000027D7F14DAF0, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 1C 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000027D7F14D4B0, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 19 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000027D7F14D960, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 19 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000027D7F14D690, 16 bytes long.
 Data: <P   &#246;           > 50 04 19 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000027D7F14DC80, 16 bytes long.
 Data: <0   &#246;           > 30 04 19 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000027D7F14DA50, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 19 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000027D7F14D550, 16 bytes long.
 Data: <    &#246;           > 10 04 19 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000027D7F14D910, 16 bytes long.
 Data: <p   &#246;           > 70 04 19 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000027D7F14D500, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 17 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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