Task 38606632

Name MCL1_A26_A28_r0_3-QUICO_ATM_OpenFF_MCL1-0-6-RND0230_0
Workunit 31560404
Created 14 Apr 2026, 8:12:03 UTC
Sent 14 Apr 2026, 8:12:12 UTC
Report deadline 19 Apr 2026, 8:12:12 UTC
Received 18 Apr 2026, 17:12:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 487743
Run time 4 hours 34 min 11 sec
CPU time 4 hours 34 min 11 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,320.33 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 495.38 MB
Peak swap size 12.49 GB
Peak disk usage 2.88 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:41:35 (5072): wrapper (7.9.26016): starting
14:41:35 (5072): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A28_0.pdb
QB_A26_A28_0.xml
QB_A26_A28.inpcrd
QB_A26_A28_input.yaml
QB_A26_A28.pdb
QB_A26_A28.prmtop
QB_A26_A28_sys.xml
run.bat
run.sh
14:41:37 (5072): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:41:38 (5072): 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\22\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\22\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
19:12:26 (5072): C:/Windows/system32/cmd.exe exited; CPU time 16451.343750
19:12:26 (5072): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 251661049 bytes.
Dumping objects ->
{3835308} normal block at 0x000001FAA73EED00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835297} normal block at 0x000001FAA5716C40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835286} normal block at 0x000001FAA57170A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835275} normal block at 0x000001FAA5717110, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835264} normal block at 0x000001FAA5716FC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835233} normal block at 0x000001FAA743B7D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835222} normal block at 0x000001FAA7450680, 102 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) : {3835219} normal block at 0x000001FAA570F6F0, 8 bytes long.
 Data: <  &#201;&#165;&#250;   > 00 00 C9 A5 FA 01 00 00 
{3834585} normal block at 0x000001FAA74505D0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x000001FAA570FD30, 8 bytes long.
 Data: <pdq&#165;&#250;   > 70 64 71 A5 FA 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001FAA57035A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001FAA57047D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000001FAA5717FC0, 16 bytes long.
 Data: <&#200;&#134;q&#165;&#250;           > C8 86 71 A5 FA 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001FAA57180B0, 16 bytes long.
 Data: <&#160;&#134;q&#165;&#250;           > A0 86 71 A5 FA 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001FAA5713C50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000001FAA5717C50, 16 bytes long.
 Data: <x&#134;q&#165;&#250;           > 78 86 71 A5 FA 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001FAA5718330, 16 bytes long.
 Data: <P&#134;q&#165;&#250;           > 50 86 71 A5 FA 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FAA5717ED0, 16 bytes long.
 Data: <(&#134;q&#165;&#250;           > 28 86 71 A5 FA 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FAA5717980, 16 bytes long.
 Data: < &#134;q&#165;&#250;           > 00 86 71 A5 FA 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FAA5716CB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000001FAA57179D0, 16 bytes long.
 Data: <(&#193;o&#165;&#250;           > 28 C1 6F A5 FA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FAA5713EF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000001FAA5718060, 16 bytes long.
 Data: < &#193;o&#165;&#250;           > 00 C1 6F A5 FA 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FAA57175C0, 16 bytes long.
 Data: <&#216;&#192;o&#165;&#250;           > D8 C0 6F A5 FA 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FAA57178E0, 16 bytes long.
 Data: <&#176;&#192;o&#165;&#250;           > B0 C0 6F A5 FA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FAA5717B60, 16 bytes long.
 Data: < &#192;o&#165;&#250;           > 88 C0 6F A5 FA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FAA5717BB0, 16 bytes long.
 Data: <`&#192;o&#165;&#250;           > 60 C0 6F A5 FA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FAA5717AC0, 16 bytes long.
 Data: <8&#192;o&#165;&#250;           > 38 C0 6F A5 FA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FAA57134D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000001FAA5718290, 16 bytes long.
 Data: < &#192;o&#165;&#250;           > 10 C0 6F A5 FA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FAA56FC010, 320 bytes long.
 Data: < &#130;q&#165;&#250;   &#208;4q&#165;&#250;   > 90 82 71 A5 FA 01 00 00 D0 34 71 A5 FA 01 00 00 
{278} normal block at 0x000001FAA5717890, 16 bytes long.
 Data: <&#224;&#133;q&#165;&#250;           > E0 85 71 A5 FA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FAA5717E80, 16 bytes long.
 Data: <&#184;&#133;q&#165;&#250;           > B8 85 71 A5 FA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FAA5713B90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000001FAA57181F0, 16 bytes long.
 Data: < &#133;q&#165;&#250;           > 90 85 71 A5 FA 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FAA57137D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000001FAA5717E30, 16 bytes long.
 Data: <&#216;&#132;q&#165;&#250;           > D8 84 71 A5 FA 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FAA5717B10, 16 bytes long.
 Data: <&#176;&#132;q&#165;&#250;           > B0 84 71 A5 FA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FAA5718240, 16 bytes long.
 Data: < &#132;q&#165;&#250;           > 88 84 71 A5 FA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FAA5717840, 16 bytes long.
 Data: <`&#132;q&#165;&#250;           > 60 84 71 A5 FA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FAA5717A70, 16 bytes long.
 Data: <8&#132;q&#165;&#250;           > 38 84 71 A5 FA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FAA57177F0, 16 bytes long.
 Data: < &#132;q&#165;&#250;           > 10 84 71 A5 FA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FAA5718100, 16 bytes long.
 Data: <&#224;nq&#165;&#250;           > E0 6E 71 A5 FA 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FAA5716EE0, 40 bytes long.
 Data: <  q&#165;&#250;   &#208;&#183;C&#167;&#250;   > 00 81 71 A5 FA 01 00 00 D0 B7 43 A7 FA 01 00 00 
{264} normal block at 0x000001FAA57182E0, 16 bytes long.
 Data: <&#240;&#131;q&#165;&#250;           > F0 83 71 A5 FA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FAA57177A0, 16 bytes long.
 Data: <&#200;&#131;q&#165;&#250;           > C8 83 71 A5 FA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FAA5713650, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000001FAA5717700, 16 bytes long.
 Data: <&#160;&#131;q&#165;&#250;           > A0 83 71 A5 FA 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001FAA57183A0, 992 bytes long.
 Data: < wq&#165;&#250;   P6q&#165;&#250;   > 00 77 71 A5 FA 01 00 00 50 36 71 A5 FA 01 00 00 
{96} normal block at 0x000001FAA5713410, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001FAA570F1A0, 16 bytes long.
 Data: <&#160;&#191;o&#165;&#250;           > A0 BF 6F A5 FA 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001FAA56FBFA0, 40 bytes long.
 Data: <&#160;&#241;p&#165;&#250;    4q&#165;&#250;   > A0 F1 70 A5 FA 01 00 00 10 34 71 A5 FA 01 00 00 
{73} normal block at 0x000001FAA570F0B0, 16 bytes long.
 Data: < &#234;M&#244;&#247;           > 80 EA 4D F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001FAA570F8D0, 16 bytes long.
 Data: <@&#233;M&#244;&#247;           > 40 E9 4D F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001FAA570F470, 16 bytes long.
 Data: <&#248;WJ&#244;&#247;           > F8 57 4A F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001FAA570F420, 16 bytes long.
 Data: <&#216;WJ&#244;&#247;           > D8 57 4A F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001FAA570F7E0, 16 bytes long.
 Data: <P J&#244;&#247;           > 50 04 4A F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FAA570FB50, 16 bytes long.
 Data: <0 J&#244;&#247;           > 30 04 4A F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FAA570F3D0, 16 bytes long.
 Data: <&#224; J&#244;&#247;           > E0 02 4A F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FAA570F1F0, 16 bytes long.
 Data: <  J&#244;&#247;           > 10 04 4A F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FAA570F060, 16 bytes long.
 Data: <p J&#244;&#247;           > 70 04 4A F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FAA570F560, 16 bytes long.
 Data: < &#192;H&#244;&#247;           > 18 C0 48 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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