Task 38613057

Name MCL1_A34_A29_r0_1-QUICO_ATM_OpenFF_MCL1-5-6-RND7263_0
Workunit 31565597
Created 16 Apr 2026, 15:17:17 UTC
Sent 16 Apr 2026, 15:17:26 UTC
Report deadline 21 Apr 2026, 15:17:26 UTC
Received 16 Apr 2026, 18:29:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 603186
Run time 3 hours 11 min 43 sec
CPU time 2 hours 53 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 24,125.55 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 515.00 MB
Peak swap size 9.59 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:18:43 (18748): wrapper (7.9.26016): starting
17:18:43 (18748): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A29_0.pdb
QB_A34_A29_0.xml
QB_A34_A29.inpcrd
QB_A34_A29_input.yaml
QB_A34_A29.pdb
QB_A34_A29.prmtop
QB_A34_A29_sys.xml
run.bat
run.sh
17:18:53 (18748): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:18:53 (18748): 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\5\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\5\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
20:29:12 (18748): C:/Windows/system32/cmd.exe exited; CPU time 10387.046875
20:29:12 (18748): 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: 124584909 bytes.
Dumping objects ->
{3835247} normal block at 0x00000204BF9C5E60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x00000204BF9C5DF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x00000204BF9C5D10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835214} normal block at 0x00000204BF9C5CA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x00000204BF9C61E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835172} normal block at 0x00000204C1734C00, 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) : {3835158} normal block at 0x00000204BF9BD160, 8 bytes long.
 Data: <  &#255;&#191;    > 00 00 FF BF 04 02 00 00 
{3833963} normal block at 0x00000204BF9BDA70, 8 bytes long.
 Data: < &#214;&#154;&#191;    > 90 D6 9A BF 04 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000204BF9B1340, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000204BF9B2350, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x00000204BF9C5440, 16 bytes long.
 Data: <&#200;e&#156;&#191;            > C8 65 9C BF 04 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000204BF9C4770, 16 bytes long.
 Data: <&#160;e&#156;&#191;            > A0 65 9C BF 04 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000204BF9C0FD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x00000204BF9C4B80, 16 bytes long.
 Data: <xe&#156;&#191;            > 78 65 9C BF 04 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000204BF9C51C0, 16 bytes long.
 Data: <Pe&#156;&#191;            > 50 65 9C BF 04 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000204BF9C47C0, 16 bytes long.
 Data: <(e&#156;&#191;            > 28 65 9C BF 04 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000204BF9C53F0, 16 bytes long.
 Data: < e&#156;&#191;            > 00 65 9C BF 04 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000204BF9C5C30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x00000204BF9C5030, 16 bytes long.
 Data: <&#232;(&#155;&#191;            > E8 28 9B BF 04 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000204BF9C1510, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x00000204BF9C4A40, 16 bytes long.
 Data: <&#192;(&#155;&#191;            > C0 28 9B BF 04 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000204BF9C49F0, 16 bytes long.
 Data: < (&#155;&#191;            > 98 28 9B BF 04 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000204BF9C53A0, 16 bytes long.
 Data: <p(&#155;&#191;            > 70 28 9B BF 04 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000204BF9C5350, 16 bytes long.
 Data: <H(&#155;&#191;            > 48 28 9B BF 04 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000204BF9C4B30, 16 bytes long.
 Data: < (&#155;&#191;            > 20 28 9B BF 04 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000204BF9C4D10, 16 bytes long.
 Data: <&#248;'&#155;&#191;            > F8 27 9B BF 04 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000204BF9C14B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x00000204BF9C52B0, 16 bytes long.
 Data: <&#208;'&#155;&#191;            > D0 27 9B BF 04 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000204BF9B27D0, 320 bytes long.
 Data: <&#176;R&#156;&#191;    &#176; &#156;&#191;    > B0 52 9C BF 04 02 00 00 B0 14 9C BF 04 02 00 00 
{277} normal block at 0x00000204BF9C5300, 16 bytes long.
 Data: <&#224;d&#156;&#191;            > E0 64 9C BF 04 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000204BF9C4CC0, 16 bytes long.
 Data: <&#184;d&#156;&#191;            > B8 64 9C BF 04 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000204BF9C1450, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x00000204BF9C4950, 16 bytes long.
 Data: < d&#156;&#191;            > 90 64 9C BF 04 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000204BF9C0C10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x00000204BF9C4A90, 16 bytes long.
 Data: <&#216;c&#156;&#191;            > D8 63 9C BF 04 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000204BF9C4DB0, 16 bytes long.
 Data: <&#176;c&#156;&#191;            > B0 63 9C BF 04 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000204BF9C4F90, 16 bytes long.
 Data: < c&#156;&#191;            > 88 63 9C BF 04 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000204BF9C4C70, 16 bytes long.
 Data: <`c&#156;&#191;            > 60 63 9C BF 04 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000204BF9C4FE0, 16 bytes long.
 Data: <8c&#156;&#191;            > 38 63 9C BF 04 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000204BF9C5120, 16 bytes long.
 Data: < c&#156;&#191;            > 10 63 9C BF 04 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000204BF9C49A0, 16 bytes long.
 Data: <&#176;_&#156;&#191;            > B0 5F 9C BF 04 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000204BF9C5FB0, 40 bytes long.
 Data: <&#160;I&#156;&#191;     Ls&#193;    > A0 49 9C BF 04 02 00 00 00 4C 73 C1 04 02 00 00 
{263} normal block at 0x00000204BF9C5490, 16 bytes long.
 Data: <&#240;b&#156;&#191;            > F0 62 9C BF 04 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000204BF9C4D60, 16 bytes long.
 Data: <&#200;b&#156;&#191;            > C8 62 9C BF 04 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000204BF9C11B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x00000204BF9C4EA0, 16 bytes long.
 Data: <&#160;b&#156;&#191;            > A0 62 9C BF 04 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000204BF9C62A0, 992 bytes long.
 Data: <&#160;N&#156;&#191;    &#176; &#156;&#191;    > A0 4E 9C BF 04 02 00 00 B0 11 9C BF 04 02 00 00 
{95} normal block at 0x00000204BF9C0F70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x00000204BF9BD200, 16 bytes long.
 Data: <&#208;&#237;&#154;&#191;            > D0 ED 9A BF 04 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000204BF9AEDD0, 40 bytes long.
 Data: < &#210;&#155;&#191;    p &#156;&#191;    > 00 D2 9B BF 04 02 00 00 70 0F 9C BF 04 02 00 00 
{72} normal block at 0x00000204BF9BD9D0, 16 bytes long.
 Data: < &#234; &#160;&#247;           > 80 EA 1D A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000204BF9BD020, 16 bytes long.
 Data: <@&#233; &#160;&#247;           > 40 E9 1D A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000204BF9BDB10, 16 bytes long.
 Data: <&#248;W &#160;&#247;           > F8 57 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000204BF9BDC00, 16 bytes long.
 Data: <&#216;W &#160;&#247;           > D8 57 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000204BF9BD750, 16 bytes long.
 Data: <P  &#160;&#247;           > 50 04 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000204BF9BDBB0, 16 bytes long.
 Data: <0  &#160;&#247;           > 30 04 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000204BF9BD930, 16 bytes long.
 Data: <&#224;  &#160;&#247;           > E0 02 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000204BF9BD2F0, 16 bytes long.
 Data: <   &#160;&#247;           > 10 04 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000204BF9BD8E0, 16 bytes long.
 Data: <p  &#160;&#247;           > 70 04 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000204BF9BD2A0, 16 bytes long.
 Data: < &#192; &#160;&#247;           > 18 C0 18 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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