Task 38629402

Name MCL1_RE_A40_A09_r0_3-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-3-6-RND9234_0
Workunit 31578872
Created 25 Apr 2026, 3:47:03 UTC
Sent 25 Apr 2026, 3:47:05 UTC
Report deadline 30 Apr 2026, 3:47:05 UTC
Received 25 Apr 2026, 6:32:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 615534
Run time 2 hours 44 min 40 sec
CPU time 2 hours 40 min 11 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,067.58 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 463.94 MB
Peak swap size 3.44 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
05:48:26 (9592): wrapper (7.9.26016): starting
05:48:26 (9592): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A40_A09_0.pdb
QB_A40_A09_0.xml
QB_A40_A09.inpcrd
QB_A40_A09_input.yaml
QB_A40_A09.pdb
QB_A40_A09.prmtop
QB_A40_A09_sys.xml
run.bat
run.sh
05:48:27 (9592): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:48:27 (9592): 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
08:31:59 (9592): C:/Windows/system32/cmd.exe exited; CPU time 9611.484375
08:31:59 (9592): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 117216107 bytes.
Dumping objects ->
{3835309} normal block at 0x0000017D2290C2D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x0000017D2290CA40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x0000017D20C44960, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835276} normal block at 0x0000017D20C44FF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x0000017D20C44F80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835234} normal block at 0x0000017D22956140, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x0000017D20CA9960, 141 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) : {3835220} normal block at 0x0000017D20C3D770, 8 bytes long.
 Data: <  &#190; }   > 00 00 BE 20 7D 01 00 00 
{3834573} normal block at 0x0000017D20CA9E40, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000017D20C3DD10, 8 bytes long.
 Data: < &#213;&#194; }   > 90 D5 C2 20 7D 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000017D20C30E80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000017D20C31EF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000017D20C45690, 16 bytes long.
 Data: <&#232;g&#196; }           > E8 67 C4 20 7D 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000017D20C45F50, 16 bytes long.
 Data: <&#192;g&#196; }           > C0 67 C4 20 7D 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000017D20C41130, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000017D20C45FA0, 16 bytes long.
 Data: < g&#196; }           > 98 67 C4 20 7D 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000017D20C45E60, 16 bytes long.
 Data: <pg&#196; }           > 70 67 C4 20 7D 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000017D20C463B0, 16 bytes long.
 Data: <Hg&#196; }           > 48 67 C4 20 7D 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000017D20C45BE0, 16 bytes long.
 Data: < g&#196; }           > 20 67 C4 20 7D 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000017D20C44AB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000017D20C45730, 16 bytes long.
 Data: <&#232;&#240;&#194; }           > E8 F0 C2 20 7D 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000017D20C40CB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000017D20C45E10, 16 bytes long.
 Data: <&#192;&#240;&#194; }           > C0 F0 C2 20 7D 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000017D20C45640, 16 bytes long.
 Data: < &#240;&#194; }           > 98 F0 C2 20 7D 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017D20C45AA0, 16 bytes long.
 Data: <p&#240;&#194; }           > 70 F0 C2 20 7D 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000017D20C46220, 16 bytes long.
 Data: <H&#240;&#194; }           > 48 F0 C2 20 7D 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000017D20C459B0, 16 bytes long.
 Data: < &#240;&#194; }           > 20 F0 C2 20 7D 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000017D20C45870, 16 bytes long.
 Data: <&#248;&#239;&#194; }           > F8 EF C2 20 7D 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000017D20C40B90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000017D20C45DC0, 16 bytes long.
 Data: <&#208;&#239;&#194; }           > D0 EF C2 20 7D 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000017D20C2EFD0, 320 bytes long.
 Data: <&#192;]&#196; }     &#196; }   > C0 5D C4 20 7D 01 00 00 90 0B C4 20 7D 01 00 00 
{273} normal block at 0x0000017D20C45B90, 16 bytes long.
 Data: < g&#196; }           > 00 67 C4 20 7D 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000017D20C46450, 16 bytes long.
 Data: <&#216;f&#196; }           > D8 66 C4 20 7D 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000017D20C40BF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000017D20C456E0, 16 bytes long.
 Data: <&#176;f&#196; }           > B0 66 C4 20 7D 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000017D20C40AD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000017D20C461D0, 16 bytes long.
 Data: <&#248;e&#196; }           > F8 65 C4 20 7D 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000017D20C457D0, 16 bytes long.
 Data: <&#208;e&#196; }           > D0 65 C4 20 7D 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000017D20C46180, 16 bytes long.
 Data: <&#168;e&#196; }           > A8 65 C4 20 7D 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000017D20C45A50, 16 bytes long.
 Data: < e&#196; }           > 80 65 C4 20 7D 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000017D20C45F00, 16 bytes long.
 Data: <Xe&#196; }           > 58 65 C4 20 7D 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000017D20C45D70, 16 bytes long.
 Data: <0e&#196; }           > 30 65 C4 20 7D 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000017D20C45A00, 16 bytes long.
 Data: < K&#196; }           > 90 4B C4 20 7D 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000017D20C44B90, 40 bytes long.
 Data: < Z&#196; }   @a&#149;"}   > 00 5A C4 20 7D 01 00 00 40 61 95 22 7D 01 00 00 
{259} normal block at 0x0000017D20C45960, 16 bytes long.
 Data: < e&#196; }           > 10 65 C4 20 7D 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000017D20C45C30, 16 bytes long.
 Data: <&#232;d&#196; }           > E8 64 C4 20 7D 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000017D20C41430, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000017D20C45CD0, 16 bytes long.
 Data: <&#192;d&#196; }           > C0 64 C4 20 7D 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000017D20C464C0, 992 bytes long.
 Data: <&#208;\&#196; }   0 &#196; }   > D0 5C C4 20 7D 01 00 00 30 14 C4 20 7D 01 00 00 
{91} normal block at 0x0000017D20C40A70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000017D20C3DD60, 16 bytes long.
 Data: < &#227;&#194; }           > 80 E3 C2 20 7D 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000017D20C2E380, 40 bytes long.
 Data: <`&#221;&#195; }   p &#196; }   > 60 DD C3 20 7D 01 00 00 70 0A C4 20 7D 01 00 00 
{68} normal block at 0x0000017D20C3DAE0, 16 bytes long.
 Data: < &#234;~5&#247;           > 80 EA 7E 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000017D20C3DCC0, 16 bytes long.
 Data: <@&#233;~5&#247;           > 40 E9 7E 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000017D20C3DC70, 16 bytes long.
 Data: <&#248;W{5&#247;           > F8 57 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000017D20C3DC20, 16 bytes long.
 Data: <&#216;W{5&#247;           > D8 57 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000017D20C3DA40, 16 bytes long.
 Data: <P {5&#247;           > 50 04 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000017D20C3DBD0, 16 bytes long.
 Data: <0 {5&#247;           > 30 04 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000017D20C3D810, 16 bytes long.
 Data: <&#224; {5&#247;           > E0 02 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000017D20C3CFF0, 16 bytes long.
 Data: <  {5&#247;           > 10 04 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000017D20C3DA90, 16 bytes long.
 Data: <p {5&#247;           > 70 04 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000017D20C3CFA0, 16 bytes long.
 Data: < &#192;y5&#247;           > 18 C0 79 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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