Task 38606998

Name hif2a_A39_A17_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a-0-6-RND4691_1
Workunit 31560671
Created 14 Apr 2026, 8:28:16 UTC
Sent 14 Apr 2026, 8:30:01 UTC
Report deadline 19 Apr 2026, 8:30:01 UTC
Received 14 Apr 2026, 12:45:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648012
Run time 2 hours 6 min 16 sec
CPU time 2 hours 5 min 39 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 26,737.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 500.26 MB
Peak swap size 9.58 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:40:05 (7060): wrapper (7.9.26016): starting
03:40:05 (7060): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A17_0.pdb
QB_A39_A17_0.xml
QB_A39_A17.inpcrd
QB_A39_A17_input.yaml
QB_A39_A17.pdb
QB_A39_A17.prmtop
QB_A39_A17_sys.xml
run.bat
run.sh
03:40:06 (7060): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:40:06 (7060): 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 'C:\ProgramData\BOINC\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 'C:\ProgramData\BOINC\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
05:45:07 (7060): C:/Windows/system32/cmd.exe exited; CPU time 7539.281250
05:45:07 (7060): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 150322965 bytes.
Dumping objects ->
{3835428} normal block at 0x0000021C7D476350, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835417} normal block at 0x0000021C7D476270, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835406} normal block at 0x0000021C7D4764A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835395} normal block at 0x0000021C7D476200, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835384} normal block at 0x0000021C7D4762E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835353} normal block at 0x0000021C7F3A60B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835340} normal block at 0x0000021C7D46D1A0, 8 bytes long.
 Data: <   }    > 00 00 98 7D 1C 02 00 00 
{3833957} normal block at 0x0000021C7D46D380, 8 bytes long.
 Data: <&#192;E@     > C0 45 40 7F 1C 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000021C7D460D50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021C7D461D70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000021C7D474DD0, 16 bytes long.
 Data: <8]G}            > 38 5D 47 7D 1C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021C7D474D30, 16 bytes long.
 Data: < ]G}            > 10 5D 47 7D 1C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021C7D470EB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000021C7D474E20, 16 bytes long.
 Data: <&#232;\G}            > E8 5C 47 7D 1C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021C7D4755A0, 16 bytes long.
 Data: <&#192;\G}            > C0 5C 47 7D 1C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021C7D4750F0, 16 bytes long.
 Data: < \G}            > 98 5C 47 7D 1C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021C7D475320, 16 bytes long.
 Data: <p\G}            > 70 5C 47 7D 1C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021C7D476580, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000021C7D474FB0, 16 bytes long.
 Data: <  F}            > 18 07 46 7D 1C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021C7D470DF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000021C7D474A10, 16 bytes long.
 Data: <&#240; F}            > F0 06 46 7D 1C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021C7D4746A0, 16 bytes long.
 Data: <&#200; F}            > C8 06 46 7D 1C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021C7D474C40, 16 bytes long.
 Data: <&#160; F}            > A0 06 46 7D 1C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021C7D474B00, 16 bytes long.
 Data: <x F}            > 78 06 46 7D 1C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021C7D474C90, 16 bytes long.
 Data: <P F}            > 50 06 46 7D 1C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021C7D4749C0, 16 bytes long.
 Data: <( F}            > 28 06 46 7D 1C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021C7D470790, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000021C7D474D80, 16 bytes long.
 Data: <  F}            > 00 06 46 7D 1C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021C7D460600, 320 bytes long.
 Data: < MG}      G}    > 80 4D 47 7D 1C 02 00 00 90 07 47 7D 1C 02 00 00 
{274} normal block at 0x0000021C7D474AB0, 16 bytes long.
 Data: <P\G}            > 50 5C 47 7D 1C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021C7D4746F0, 16 bytes long.
 Data: <(\G}            > 28 5C 47 7D 1C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021C7D4708B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000021C7D474920, 16 bytes long.
 Data: < \G}            > 00 5C 47 7D 1C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021C7D471210, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000021C7D4752D0, 16 bytes long.
 Data: <H[G}            > 48 5B 47 7D 1C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021C7D474F60, 16 bytes long.
 Data: < [G}            > 20 5B 47 7D 1C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021C7D475230, 16 bytes long.
 Data: <&#248;ZG}            > F8 5A 47 7D 1C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021C7D474880, 16 bytes long.
 Data: <&#208;ZG}            > D0 5A 47 7D 1C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021C7D475460, 16 bytes long.
 Data: <&#168;ZG}            > A8 5A 47 7D 1C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021C7D474BA0, 16 bytes long.
 Data: < ZG}            > 80 5A 47 7D 1C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021C7D4748D0, 16 bytes long.
 Data: <0&#210;E}            > 30 D2 45 7D 1C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021C7D45D230, 40 bytes long.
 Data: <&#208;HG}    &#176;`:     > D0 48 47 7D 1C 02 00 00 B0 60 3A 7F 1C 02 00 00 
{260} normal block at 0x0000021C7D474E70, 16 bytes long.
 Data: <`ZG}            > 60 5A 47 7D 1C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021C7D4751E0, 16 bytes long.
 Data: <8ZG}            > 38 5A 47 7D 1C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021C7D470BB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000021C7D474CE0, 16 bytes long.
 Data: < ZG}            > 10 5A 47 7D 1C 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000021C7D475A10, 992 bytes long.
 Data: <&#224;LG}    &#176; G}    > E0 4C 47 7D 1C 02 00 00 B0 0B 47 7D 1C 02 00 00 
{92} normal block at 0x0000021C7D4713F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000021C7D46D920, 16 bytes long.
 Data: <0 G}            > 30 06 47 7D 1C 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000021C7D470630, 40 bytes long.
 Data: < &#217;F}    &#240; G}    > 20 D9 46 7D 1C 02 00 00 F0 13 47 7D 1C 02 00 00 
{69} normal block at 0x0000021C7D46D150, 16 bytes long.
 Data: < &#234;?|&#246;           > 80 EA 3F 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021C7D46D100, 16 bytes long.
 Data: <@&#233;?|&#246;           > 40 E9 3F 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021C7D46CF70, 16 bytes long.
 Data: <&#248;W<|&#246;           > F8 57 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021C7D46CF20, 16 bytes long.
 Data: <&#216;W<|&#246;           > D8 57 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021C7D46DE20, 16 bytes long.
 Data: <P <|&#246;           > 50 04 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021C7D46D6A0, 16 bytes long.
 Data: <0 <|&#246;           > 30 04 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021C7D46DD80, 16 bytes long.
 Data: <&#224; <|&#246;           > E0 02 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021C7D46D010, 16 bytes long.
 Data: <  <|&#246;           > 10 04 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021C7D46D740, 16 bytes long.
 Data: <p <|&#246;           > 70 04 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021C7D46D7E0, 16 bytes long.
 Data: < &#192;:|&#246;           > 18 C0 3A 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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