Task 38606538

Name MCL1_A22_A04_r0_3-QUICO_ATM_OpenFF_MCL1-0-6-RND8394_0
Workunit 31560319
Created 14 Apr 2026, 8:08:17 UTC
Sent 14 Apr 2026, 8:12:12 UTC
Report deadline 19 Apr 2026, 8:12:12 UTC
Received 18 Apr 2026, 21:37:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 487743
Run time 4 hours 26 min 50 sec
CPU time 4 hours 26 min 50 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 494.53 MB
Peak swap size 12.48 GB
Peak disk usage 2.88 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
19:14:02 (30084): wrapper (7.9.26016): starting
19:14:02 (30084): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A04_0.pdb
QB_A22_A04_0.xml
QB_A22_A04.inpcrd
QB_A22_A04_input.yaml
QB_A22_A04.pdb
QB_A22_A04.prmtop
QB_A22_A04_sys.xml
run.bat
run.sh
19:14:04 (30084): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:14:04 (30084): 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
23:36:46 (30084): C:/Windows/system32/cmd.exe exited; CPU time 16010.734375
23:36:46 (30084): 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: 243786805 bytes.
Dumping objects ->
{3835308} normal block at 0x00000259579BD3F0, 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 0x0000025955C14D50, 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 0x0000025955C14C70, 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 0x0000025955C14C00, 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 0x0000025955C14B90, 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 0x0000025957A090C0, 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 0x0000025957A1EAF0, 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 0x0000025955C0D480, 8 bytes long.
 Data: <   VY   > 00 00 13 56 59 02 00 00 
{3834585} normal block at 0x0000025957A1E8E0, 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 0x0000025955C0DC50, 8 bytes long.
 Data: <&#224;&#214;&#191;UY   > E0 D6 BF 55 59 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000025955C01250, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000025955C01E90, 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 0x0000025955C16010, 16 bytes long.
 Data: <(f&#193;UY           > 28 66 C1 55 59 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000025955C16060, 16 bytes long.
 Data: < f&#193;UY           > 00 66 C1 55 59 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000025955C10AB0, 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 0x0000025955C15610, 16 bytes long.
 Data: <&#216;e&#193;UY           > D8 65 C1 55 59 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000025955C15520, 16 bytes long.
 Data: <&#176;e&#193;UY           > B0 65 C1 55 59 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025955C15E30, 16 bytes long.
 Data: < e&#193;UY           > 88 65 C1 55 59 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025955C15B10, 16 bytes long.
 Data: <`e&#193;UY           > 60 65 C1 55 59 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025955C147A0, 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 0x0000025955C15AC0, 16 bytes long.
 Data: <8)&#192;UY           > 38 29 C0 55 59 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025955C11350, 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 0x0000025955C15DE0, 16 bytes long.
 Data: < )&#192;UY           > 10 29 C0 55 59 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025955C15F20, 16 bytes long.
 Data: <&#232;(&#192;UY           > E8 28 C0 55 59 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025955C15FC0, 16 bytes long.
 Data: <&#192;(&#192;UY           > C0 28 C0 55 59 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025955C15E80, 16 bytes long.
 Data: < (&#192;UY           > 98 28 C0 55 59 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025955C15D40, 16 bytes long.
 Data: <p(&#192;UY           > 70 28 C0 55 59 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025955C15430, 16 bytes long.
 Data: <H(&#192;UY           > 48 28 C0 55 59 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025955C11110, 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 0x0000025955C15F70, 16 bytes long.
 Data: < (&#192;UY           > 20 28 C0 55 59 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025955C02820, 320 bytes long.
 Data: <p_&#193;UY     &#193;UY   > 70 5F C1 55 59 02 00 00 10 11 C1 55 59 02 00 00 
{278} normal block at 0x0000025955C156B0, 16 bytes long.
 Data: <@e&#193;UY           > 40 65 C1 55 59 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025955C15ED0, 16 bytes long.
 Data: < e&#193;UY           > 18 65 C1 55 59 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025955C10B10, 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 0x0000025955C154D0, 16 bytes long.
 Data: <&#240;d&#193;UY           > F0 64 C1 55 59 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025955C10E70, 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 0x0000025955C155C0, 16 bytes long.
 Data: <8d&#193;UY           > 38 64 C1 55 59 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025955C161A0, 16 bytes long.
 Data: < d&#193;UY           > 10 64 C1 55 59 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025955C16150, 16 bytes long.
 Data: <&#232;c&#193;UY           > E8 63 C1 55 59 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025955C15570, 16 bytes long.
 Data: <&#192;c&#193;UY           > C0 63 C1 55 59 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025955C15930, 16 bytes long.
 Data: < c&#193;UY           > 98 63 C1 55 59 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025955C153E0, 16 bytes long.
 Data: <pc&#193;UY           > 70 63 C1 55 59 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025955C15A70, 16 bytes long.
 Data: < H&#193;UY           > 10 48 C1 55 59 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025955C14810, 40 bytes long.
 Data: <pZ&#193;UY   &#192; &#160;WY   > 70 5A C1 55 59 02 00 00 C0 90 A0 57 59 02 00 00 
{264} normal block at 0x0000025955C15A20, 16 bytes long.
 Data: <Pc&#193;UY           > 50 63 C1 55 59 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025955C16100, 16 bytes long.
 Data: <(c&#193;UY           > 28 63 C1 55 59 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025955C11290, 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 0x0000025955C15390, 16 bytes long.
 Data: < c&#193;UY           > 00 63 C1 55 59 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025955C16300, 992 bytes long.
 Data: < S&#193;UY     &#193;UY   > 90 53 C1 55 59 02 00 00 90 12 C1 55 59 02 00 00 
{96} normal block at 0x0000025955C113B0, 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 0x0000025955C0D610, 16 bytes long.
 Data: < &#227;&#191;UY           > 00 E3 BF 55 59 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000025955BFE300, 40 bytes long.
 Data: < &#214;&#192;UY   &#176; &#193;UY   > 10 D6 C0 55 59 02 00 00 B0 13 C1 55 59 02 00 00 
{73} normal block at 0x0000025955C0DDE0, 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 0x0000025955C0D2F0, 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 0x0000025955C0DA70, 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 0x0000025955C0D1B0, 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 0x0000025955C0DCA0, 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 0x0000025955C0DED0, 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 0x0000025955C0D840, 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 0x0000025955C0D930, 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 0x0000025955C0D430, 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 0x0000025955C0D7A0, 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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