Task 38626609

Name MCL1_RE_A33_A02_r0_2-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-0-6-RND8174_0
Workunit 31576703
Created 24 Apr 2026, 9:21:28 UTC
Sent 24 Apr 2026, 9:26:35 UTC
Report deadline 29 Apr 2026, 9:26:35 UTC
Received 24 Apr 2026, 12:43:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 615534
Run time 3 hours 16 min 10 sec
CPU time 3 hours 0 min 42 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 473.64 MB
Peak swap size 3.45 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
11:27:58 (9184): wrapper (7.9.26016): starting
11:27:58 (9184): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A02_0.pdb
QB_A33_A02_0.xml
QB_A33_A02.inpcrd
QB_A33_A02_input.yaml
QB_A33_A02.pdb
QB_A33_A02.prmtop
QB_A33_A02_sys.xml
run.bat
run.sh
11:27:59 (9184): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:27:59 (9184): 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\6\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\6\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
14:42:51 (9184): C:/Windows/system32/cmd.exe exited; CPU time 10842.625000
14:42:51 (9184): 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: 145949745 bytes.
Dumping objects ->
{3835309} normal block at 0x000002166014CD50, 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 0x000002166014D060, 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 0x000002165E544F10, 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 0x000002165E544EA0, 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 0x000002165E544E30, 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 0x0000021660198AC0, 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 0x000002165E5AA0B0, 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 0x000002165E53D3B0, 8 bytes long.
 Data: <  &#176;^    > 00 00 B0 5E 16 02 00 00 
{3834573} normal block at 0x000002165E5A9D70, 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 0x000002165E53DB80, 8 bytes long.
 Data: < &#213;R^    > 90 D5 52 5E 16 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002165E531380, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002165E532250, 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 0x000002165E545CD0, 16 bytes long.
 Data: <&#232;gT^            > E8 67 54 5E 16 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002165E545FF0, 16 bytes long.
 Data: <&#192;gT^            > C0 67 54 5E 16 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002165E5409B0, 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 0x000002165E5461D0, 16 bytes long.
 Data: < gT^            > 98 67 54 5E 16 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002165E545910, 16 bytes long.
 Data: <pgT^            > 70 67 54 5E 16 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002165E545AA0, 16 bytes long.
 Data: <HgT^            > 48 67 54 5E 16 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002165E5459B0, 16 bytes long.
 Data: < gT^            > 20 67 54 5E 16 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002165E544C70, 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 0x000002165E545BE0, 16 bytes long.
 Data: <&#232;&#240;R^            > E8 F0 52 5E 16 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002165E5405F0, 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 0x000002165E5455A0, 16 bytes long.
 Data: <&#192;&#240;R^            > C0 F0 52 5E 16 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002165E545E10, 16 bytes long.
 Data: < &#240;R^            > 98 F0 52 5E 16 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002165E545690, 16 bytes long.
 Data: <p&#240;R^            > 70 F0 52 5E 16 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002165E545870, 16 bytes long.
 Data: <H&#240;R^            > 48 F0 52 5E 16 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002165E546400, 16 bytes long.
 Data: < &#240;R^            > 20 F0 52 5E 16 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002165E545640, 16 bytes long.
 Data: <&#248;&#239;R^            > F8 EF 52 5E 16 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002165E540FB0, 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 0x000002165E546220, 16 bytes long.
 Data: <&#208;&#239;R^            > D0 EF 52 5E 16 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002165E52EFD0, 320 bytes long.
 Data: < bT^    &#176; T^    > 20 62 54 5E 16 02 00 00 B0 0F 54 5E 16 02 00 00 
{273} normal block at 0x000002165E545D70, 16 bytes long.
 Data: < gT^            > 00 67 54 5E 16 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002165E546180, 16 bytes long.
 Data: <&#216;fT^            > D8 66 54 5E 16 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002165E540F50, 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 0x000002165E545C80, 16 bytes long.
 Data: <&#176;fT^            > B0 66 54 5E 16 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002165E540530, 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 0x000002165E545AF0, 16 bytes long.
 Data: <&#248;eT^            > F8 65 54 5E 16 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002165E545500, 16 bytes long.
 Data: <&#208;eT^            > D0 65 54 5E 16 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002165E545780, 16 bytes long.
 Data: <&#168;eT^            > A8 65 54 5E 16 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002165E5463B0, 16 bytes long.
 Data: < eT^            > 80 65 54 5E 16 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002165E545A50, 16 bytes long.
 Data: <XeT^            > 58 65 54 5E 16 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002165E545C30, 16 bytes long.
 Data: <0eT^            > 30 65 54 5E 16 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002165E5458C0, 16 bytes long.
 Data: < KT^            > 90 4B 54 5E 16 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002165E544B90, 40 bytes long.
 Data: <&#192;XT^    &#192;&#138; `    > C0 58 54 5E 16 02 00 00 C0 8A 19 60 16 02 00 00 
{259} normal block at 0x000002165E545EB0, 16 bytes long.
 Data: < eT^            > 10 65 54 5E 16 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002165E5455F0, 16 bytes long.
 Data: <&#232;dT^            > E8 64 54 5E 16 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002165E540E90, 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 0x000002165E545FA0, 16 bytes long.
 Data: <&#192;dT^            > C0 64 54 5E 16 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002165E5464C0, 992 bytes long.
 Data: <&#160;_T^      T^    > A0 5F 54 5E 16 02 00 00 90 0E 54 5E 16 02 00 00 
{91} normal block at 0x000002165E5410D0, 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 0x000002165E53D1D0, 16 bytes long.
 Data: < &#227;R^            > 80 E3 52 5E 16 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000002165E52E380, 40 bytes long.
 Data: <&#208;&#209;S^    &#208; T^    > D0 D1 53 5E 16 02 00 00 D0 10 54 5E 16 02 00 00 
{68} normal block at 0x000002165E53D7C0, 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 0x000002165E53DB30, 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 0x000002165E53DE00, 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 0x000002165E53DDB0, 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 0x000002165E53D450, 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 0x000002165E53DCC0, 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 0x000002165E53D6D0, 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 0x000002165E53D9F0, 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 0x000002165E53DD10, 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 0x000002165E53D680, 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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