Task 38598644

Name MCL1_A27_A40_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1-0-6-RND7327_6
Workunit 31553067
Created 8 Apr 2026, 10:52:16 UTC
Sent 8 Apr 2026, 10:52:21 UTC
Report deadline 13 Apr 2026, 10:52:21 UTC
Received 8 Apr 2026, 20:56:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648094
Run time 4 hours 10 min 57 sec
CPU time 3 hours 31 min 59 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,155.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 467.11 MB
Peak swap size 12.62 GB
Peak disk usage 2.88 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
11:45:23 (13960): wrapper (7.9.26016): starting
11:45:23 (13960): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A40_0.pdb
QB_A27_A40_0.xml
QB_A27_A40.inpcrd
QB_A27_A40_input.yaml
QB_A27_A40.pdb
QB_A27_A40.prmtop
QB_A27_A40_sys.xml
run.bat
run.sh
11:45:24 (13960): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:45:24 (13960): 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\1\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\1\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
15:55:39 (13960): C:/Windows/system32/cmd.exe exited; CPU time 12719.875000
15:55:39 (13960): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 182306175 bytes.
Dumping objects ->
{3835570} normal block at 0x0000022C30B707F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835559} normal block at 0x0000022C30B70B70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835548} normal block at 0x0000022C30B70A20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835537} normal block at 0x0000022C30B709B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835526} normal block at 0x0000022C30B70B00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835495} normal block at 0x0000022C329B7720, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835484} normal block at 0x0000022C30B75680, 235 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) : {3835481} normal block at 0x0000022C30B6DC50, 8 bytes long.
 Data: <  &#180;0,   > 00 00 B4 30 2C 02 00 00 
{3834705} normal block at 0x0000022C30B5DEF0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000022C30B6E560, 8 bytes long.
 Data: < &#213;&#181;0,   > 90 D5 B5 30 2C 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000022C30B622C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022C30B62750, 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 0x0000022C30B75C90, 16 bytes long.
 Data: <&#200; &#183;0,           > C8 05 B7 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022C30B75B50, 16 bytes long.
 Data: <&#160; &#183;0,           > A0 05 B7 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022C30B71FA0, 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 0x0000022C30B75A60, 16 bytes long.
 Data: <x &#183;0,           > 78 05 B7 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022C30B75A10, 16 bytes long.
 Data: <P &#183;0,           > 50 05 B7 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022C30B758D0, 16 bytes long.
 Data: <( &#183;0,           > 28 05 B7 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022C30B75C40, 16 bytes long.
 Data: <  &#183;0,           > 00 05 B7 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022C30B70BE0, 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 0x0000022C30B76780, 16 bytes long.
 Data: <  &#182;0,           > 08 00 B6 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022C30B716A0, 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 0x0000022C30B76050, 16 bytes long.
 Data: <&#224;&#255;&#181;0,           > E0 FF B5 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022C30B76460, 16 bytes long.
 Data: <&#184;&#255;&#181;0,           > B8 FF B5 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022C30B75F60, 16 bytes long.
 Data: < &#255;&#181;0,           > 90 FF B5 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022C30B765A0, 16 bytes long.
 Data: <h&#255;&#181;0,           > 68 FF B5 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022C30B760A0, 16 bytes long.
 Data: <@&#255;&#181;0,           > 40 FF B5 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022C30B75830, 16 bytes long.
 Data: < &#255;&#181;0,           > 18 FF B5 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022C30B715E0, 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 0x0000022C30B75F10, 16 bytes long.
 Data: <&#240;&#254;&#181;0,           > F0 FE B5 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022C30B5FEF0, 320 bytes long.
 Data: < _&#183;0,   &#224; &#183;0,   > 10 5F B7 30 2C 02 00 00 E0 15 B7 30 2C 02 00 00 
{274} normal block at 0x0000022C30B76370, 16 bytes long.
 Data: <&#224; &#183;0,           > E0 04 B7 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022C30B76730, 16 bytes long.
 Data: <&#184; &#183;0,           > B8 04 B7 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022C30B71CA0, 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 0x0000022C30B766E0, 16 bytes long.
 Data: <  &#183;0,           > 90 04 B7 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022C30B71EE0, 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 0x0000022C30B75BA0, 16 bytes long.
 Data: <&#216; &#183;0,           > D8 03 B7 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022C30B76320, 16 bytes long.
 Data: <&#176; &#183;0,           > B0 03 B7 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022C30B763C0, 16 bytes long.
 Data: <  &#183;0,           > 88 03 B7 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022C30B76190, 16 bytes long.
 Data: <` &#183;0,           > 60 03 B7 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022C30B760F0, 16 bytes long.
 Data: <8 &#183;0,           > 38 03 B7 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022C30B75970, 16 bytes long.
 Data: <  &#183;0,           > 10 03 B7 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022C30B75BF0, 16 bytes long.
 Data: <0&#197;&#181;0,           > 30 C5 B5 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022C30B5C530, 40 bytes long.
 Data: <&#240;[&#183;0,    w&#155;2,   > F0 5B B7 30 2C 02 00 00 20 77 9B 32 2C 02 00 00 
{260} normal block at 0x0000022C30B75920, 16 bytes long.
 Data: <&#240; &#183;0,           > F0 02 B7 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022C30B75AB0, 16 bytes long.
 Data: <&#200; &#183;0,           > C8 02 B7 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022C30B72000, 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 0x0000022C30B759C0, 16 bytes long.
 Data: <&#160; &#183;0,           > A0 02 B7 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000022C30B702A0, 992 bytes long.
 Data: <&#192;Y&#183;0,     &#183;0,   > C0 59 B7 30 2C 02 00 00 00 20 B7 30 2C 02 00 00 
{92} normal block at 0x0000022C30B71760, 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 0x0000022C30B6EB50, 16 bytes long.
 Data: < &#218;&#181;0,           > 80 DA B5 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000022C30B5DA80, 40 bytes long.
 Data: <P&#235;&#182;0,   ` &#183;0,   > 50 EB B6 30 2C 02 00 00 60 17 B7 30 2C 02 00 00 
{69} normal block at 0x0000022C30B6E9C0, 16 bytes long.
 Data: < &#234;J&#191;&#246;           > 80 EA 4A BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022C30B6E1A0, 16 bytes long.
 Data: <@&#233;J&#191;&#246;           > 40 E9 4A BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022C30B6DD40, 16 bytes long.
 Data: <&#248;WG&#191;&#246;           > F8 57 47 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022C30B6E920, 16 bytes long.
 Data: <&#216;WG&#191;&#246;           > D8 57 47 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022C30B6DDE0, 16 bytes long.
 Data: <P G&#191;&#246;           > 50 04 47 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022C30B6DC00, 16 bytes long.
 Data: <0 G&#191;&#246;           > 30 04 47 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022C30B6E100, 16 bytes long.
 Data: <&#224; G&#191;&#246;           > E0 02 47 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022C30B6E3D0, 16 bytes long.
 Data: <  G&#191;&#246;           > 10 04 47 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022C30B6DD90, 16 bytes long.
 Data: <p G&#191;&#246;           > 70 04 47 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022C30B6E510, 16 bytes long.
 Data: < &#192;E&#191;&#246;           > 18 C0 45 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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