Task 38616564

Name MCL1_A02_A14_r0_3-QUICO_ATM_OpenFF_MCL1-5-6-RND4465_2
Workunit 31568380
Created 17 Apr 2026, 21:24:50 UTC
Sent 17 Apr 2026, 21:24:52 UTC
Report deadline 22 Apr 2026, 21:24:52 UTC
Received 18 Apr 2026, 2:45:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639302
Run time 3 hours 14 min 26 sec
CPU time 2 hours 56 min 34 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,739.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 469.72 MB
Peak swap size 6.51 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
01:32:04 (12588): wrapper (7.9.26016): starting
01:32:04 (12588): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A14_0.pdb
QB_A02_A14_0.xml
QB_A02_A14.inpcrd
QB_A02_A14_input.yaml
QB_A02_A14.pdb
QB_A02_A14.prmtop
QB_A02_A14_sys.xml
run.bat
run.sh
01:32:05 (12588): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:32:05 (12588): 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
04:45:28 (12588): C:/Windows/system32/cmd.exe exited; CPU time 10594.890625
04:45:28 (12588): 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: 166322655 bytes.
Dumping objects ->
{3835276} normal block at 0x000002473B7E1560, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x000002473B7E14F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x000002473B7E1480, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835243} normal block at 0x000002473B7E0E60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x000002473B7E0A70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835201} normal block at 0x000002473B88B250, 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) : {3835188} normal block at 0x0000024739BB6C70, 8 bytes long.
 Data: <  &#181;9G   > 00 00 B5 39 47 02 00 00 
{3833947} normal block at 0x0000024739BB72B0, 8 bytes long.
 Data: <Pj&#146;;G   > 50 6A 92 3B 47 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000024739BC11B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024739BAAF90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000024739BC2380, 16 bytes long.
 Data: <&#232;7&#188;9G           > E8 37 BC 39 47 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024739BC2510, 16 bytes long.
 Data: <&#192;7&#188;9G           > C0 37 BC 39 47 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024739BBCA40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000024739BC2330, 16 bytes long.
 Data: < 7&#188;9G           > 98 37 BC 39 47 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000024739BC2F10, 16 bytes long.
 Data: <p7&#188;9G           > 70 37 BC 39 47 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024739BC3000, 16 bytes long.
 Data: <H7&#188;9G           > 48 37 BC 39 47 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024739BC2920, 16 bytes long.
 Data: < 7&#188;9G           > 20 37 BC 39 47 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024739BBB4D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000024739BC2EC0, 16 bytes long.
 Data: <&#248;&#197;&#187;9G           > F8 C5 BB 39 47 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024739BBD040, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000024739BC2240, 16 bytes long.
 Data: <&#208;&#197;&#187;9G           > D0 C5 BB 39 47 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024739BC2CE0, 16 bytes long.
 Data: <&#168;&#197;&#187;9G           > A8 C5 BB 39 47 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024739BC2C90, 16 bytes long.
 Data: < &#197;&#187;9G           > 80 C5 BB 39 47 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024739BC2830, 16 bytes long.
 Data: <X&#197;&#187;9G           > 58 C5 BB 39 47 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024739BC2BA0, 16 bytes long.
 Data: <0&#197;&#187;9G           > 30 C5 BB 39 47 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024739BC2B00, 16 bytes long.
 Data: < &#197;&#187;9G           > 08 C5 BB 39 47 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024739BBC9E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000024739BC2DD0, 16 bytes long.
 Data: <&#224;&#196;&#187;9G           > E0 C4 BB 39 47 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024739BBC4E0, 320 bytes long.
 Data: <&#208;-&#188;9G   &#224;&#201;&#187;9G   > D0 2D BC 39 47 02 00 00 E0 C9 BB 39 47 02 00 00 
{269} normal block at 0x0000024739BC2D80, 16 bytes long.
 Data: < 7&#188;9G           > 00 37 BC 39 47 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024739BC21F0, 16 bytes long.
 Data: <&#216;6&#188;9G           > D8 36 BC 39 47 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024739BBD400, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000024739BC2600, 16 bytes long.
 Data: <&#176;6&#188;9G           > B0 36 BC 39 47 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024739BBD580, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000024739BC2A10, 16 bytes long.
 Data: <&#248;5&#188;9G           > F8 35 BC 39 47 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024739BC3050, 16 bytes long.
 Data: <&#208;5&#188;9G           > D0 35 BC 39 47 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024739BC2650, 16 bytes long.
 Data: <&#168;5&#188;9G           > A8 35 BC 39 47 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024739BC27E0, 16 bytes long.
 Data: < 5&#188;9G           > 80 35 BC 39 47 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024739BC2790, 16 bytes long.
 Data: <X5&#188;9G           > 58 35 BC 39 47 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000024739BC2FB0, 16 bytes long.
 Data: <05&#188;9G           > 30 35 BC 39 47 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000024739BC2BF0, 16 bytes long.
 Data: <0&#185;&#187;9G           > 30 B9 BB 39 47 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000024739BBB930, 40 bytes long.
 Data: <&#240;+&#188;9G   P&#178; ;G   > F0 2B BC 39 47 02 00 00 50 B2 88 3B 47 02 00 00 
{255} normal block at 0x0000024739BC2AB0, 16 bytes long.
 Data: < 5&#188;9G           > 10 35 BC 39 47 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000024739BC2740, 16 bytes long.
 Data: <&#232;4&#188;9G           > E8 34 BC 39 47 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000024739BBD460, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000024739BC26F0, 16 bytes long.
 Data: <&#192;4&#188;9G           > C0 34 BC 39 47 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000024739BC34C0, 992 bytes long.
 Data: <&#240;&&#188;9G   `&#212;&#187;9G   > F0 26 BC 39 47 02 00 00 60 D4 BB 39 47 02 00 00 
{87} normal block at 0x0000024739BBCD40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000024739BB73A0, 16 bytes long.
 Data: <&#192;&#184;&#187;9G           > C0 B8 BB 39 47 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000024739BBB8C0, 40 bytes long.
 Data: <&#160;s&#187;9G   @&#205;&#187;9G   > A0 73 BB 39 47 02 00 00 40 CD BB 39 47 02 00 00 
{64} normal block at 0x0000024739BB7210, 16 bytes long.
 Data: < &#234;O &#247;           > 80 EA 4F 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024739BB6540, 16 bytes long.
 Data: <@&#233;O &#247;           > 40 E9 4F 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024739BB66D0, 16 bytes long.
 Data: <&#248;WL &#247;           > F8 57 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000024739BB7030, 16 bytes long.
 Data: <&#216;WL &#247;           > D8 57 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000024739BB6A40, 16 bytes long.
 Data: <P L &#247;           > 50 04 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000024739BB64F0, 16 bytes long.
 Data: <0 L &#247;           > 30 04 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000024739BB71C0, 16 bytes long.
 Data: <&#224; L &#247;           > E0 02 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000024739BB7080, 16 bytes long.
 Data: <  L &#247;           > 10 04 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000024739BB7170, 16 bytes long.
 Data: <p L &#247;           > 70 04 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000024739BB6D10, 16 bytes long.
 Data: < &#192;J &#247;           > 18 C0 4A 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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