Task 38639047

Name MCL1_RE_A20_A16_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1_RE-5-6-RND4739_0
Workunit 31586693
Created 30 Apr 2026, 13:55:59 UTC
Sent 30 Apr 2026, 13:56:06 UTC
Report deadline 5 May 2026, 13:56:06 UTC
Received 1 May 2026, 5:48:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652297
Run time 3 hours 15 min 15 sec
CPU time 3 hours 15 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,498.09 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 429.36 MB
Peak swap size 6.51 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
10:34:08 (147356): wrapper (7.9.26016): starting
10:34:08 (147356): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A16_0.pdb
QB_A20_A16_0.xml
QB_A20_A16.inpcrd
QB_A20_A16_input.yaml
QB_A20_A16.pdb
QB_A20_A16.prmtop
QB_A20_A16_sys.xml
run.bat
run.sh
10:34:09 (147356): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:34:09 (147356): 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 'D:\ProgramData\BOINC\slots\2\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 'D:\ProgramData\BOINC\slots\2\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
13:47:56 (147356): C:/Windows/system32/cmd.exe exited; CPU time 11715.625000
13:47:56 (147356): 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: 176871353 bytes.
Dumping objects ->
{3835329} normal block at 0x0000025F8D5B90D0, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835318} normal block at 0x0000025F8D5B8500, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835307} normal block at 0x0000025F8D5B8D50, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835296} normal block at 0x0000025F8D5B8EA0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835285} normal block at 0x0000025F8B8B4A90, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835254} normal block at 0x0000025F8D5C9A00, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835243} normal block at 0x0000025F8D5DDBE0, 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) : {3835240} normal block at 0x0000025F8B8ADFC0, 8 bytes long.
 Data: <   &#139;_   > 00 00 88 8B 5F 02 00 00 
{3834589} normal block at 0x0000025F8D5DE160, 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 0x0000025F8B8ADF70, 8 bytes long.
 Data: <@&#233; &#139;_   > 40 E9 98 8B 5F 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000025F8B8A1610, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000025F8B8A2570, 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 0x0000025F8B8B5DC0, 16 bytes long.
 Data: <8h&#139;&#139;_           > 38 68 8B 8B 5F 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000025F8B8B5960, 16 bytes long.
 Data: < h&#139;&#139;_           > 10 68 8B 8B 5F 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000025F8B8AF610, 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 0x0000025F8B8B5640, 16 bytes long.
 Data: <&#232;g&#139;&#139;_           > E8 67 8B 8B 5F 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000025F8B8B55F0, 16 bytes long.
 Data: <&#192;g&#139;&#139;_           > C0 67 8B 8B 5F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025F8B8B6180, 16 bytes long.
 Data: < g&#139;&#139;_           > 98 67 8B 8B 5F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025F8B8B5C80, 16 bytes long.
 Data: <pg&#139;&#139;_           > 70 67 8B 8B 5F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025F8B8B4B00, 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 0x0000025F8B8B61D0, 16 bytes long.
 Data: <&#216;&#193;&#137;&#139;_           > D8 C1 89 8B 5F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025F8B8B0030, 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 0x0000025F8B8B55A0, 16 bytes long.
 Data: <&#176;&#193;&#137;&#139;_           > B0 C1 89 8B 5F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025F8B8B6270, 16 bytes long.
 Data: < &#193;&#137;&#139;_           > 88 C1 89 8B 5F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025F8B8B6130, 16 bytes long.
 Data: <`&#193;&#137;&#139;_           > 60 C1 89 8B 5F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025F8B8B5E10, 16 bytes long.
 Data: <8&#193;&#137;&#139;_           > 38 C1 89 8B 5F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025F8B8B5730, 16 bytes long.
 Data: < &#193;&#137;&#139;_           > 10 C1 89 8B 5F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025F8B8B5F00, 16 bytes long.
 Data: <&#232;&#192;&#137;&#139;_           > E8 C0 89 8B 5F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025F8B8AF910, 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 0x0000025F8B8B5550, 16 bytes long.
 Data: <&#192;&#192;&#137;&#139;_           > C0 C0 89 8B 5F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025F8B89C0C0, 320 bytes long.
 Data: <PU&#139;&#139;_    &#249;&#138;&#139;_   > 50 55 8B 8B 5F 02 00 00 10 F9 8A 8B 5F 02 00 00 
{278} normal block at 0x0000025F8B8B64A0, 16 bytes long.
 Data: <Pg&#139;&#139;_           > 50 67 8B 8B 5F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025F8B8B5D20, 16 bytes long.
 Data: <(g&#139;&#139;_           > 28 67 8B 8B 5F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025F8B8AFF10, 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 0x0000025F8B8B63B0, 16 bytes long.
 Data: < g&#139;&#139;_           > 00 67 8B 8B 5F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025F8B8B00F0, 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 0x0000025F8B8B5BE0, 16 bytes long.
 Data: <Hf&#139;&#139;_           > 48 66 8B 8B 5F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025F8B8B60E0, 16 bytes long.
 Data: < f&#139;&#139;_           > 20 66 8B 8B 5F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025F8B8B6090, 16 bytes long.
 Data: <&#248;e&#139;&#139;_           > F8 65 8B 8B 5F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025F8B8B6040, 16 bytes long.
 Data: <&#208;e&#139;&#139;_           > D0 65 8B 8B 5F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025F8B8B5EB0, 16 bytes long.
 Data: <&#168;e&#139;&#139;_           > A8 65 8B 8B 5F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025F8B8B5780, 16 bytes long.
 Data: < e&#139;&#139;_           > 80 65 8B 8B 5F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025F8B8B6360, 16 bytes long.
 Data: <0M&#139;&#139;_           > 30 4D 8B 8B 5F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025F8B8B4D30, 40 bytes long.
 Data: <`c&#139;&#139;_    &#154;\ _   > 60 63 8B 8B 5F 02 00 00 00 9A 5C 8D 5F 02 00 00 
{264} normal block at 0x0000025F8B8B6220, 16 bytes long.
 Data: <`e&#139;&#139;_           > 60 65 8B 8B 5F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025F8B8B5F50, 16 bytes long.
 Data: <8e&#139;&#139;_           > 38 65 8B 8B 5F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025F8B8AF4F0, 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 0x0000025F8B8B6450, 16 bytes long.
 Data: < e&#139;&#139;_           > 10 65 8B 8B 5F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025F8B8B6510, 992 bytes long.
 Data: <Pd&#139;&#139;_   &#240;&#244;&#138;&#139;_   > 50 64 8B 8B 5F 02 00 00 F0 F4 8A 8B 5F 02 00 00 
{96} normal block at 0x0000025F8B8AF8B0, 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 0x0000025F8B8AD930, 16 bytes long.
 Data: <&#224;K&#139;&#139;_           > E0 4B 8B 8B 5F 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000025F8B8B4BE0, 40 bytes long.
 Data: <0&#217;&#138;&#139;_   &#176;&#248;&#138;&#139;_   > 30 D9 8A 8B 5F 02 00 00 B0 F8 8A 8B 5F 02 00 00 
{73} normal block at 0x0000025F8B8AD2F0, 16 bytes long.
 Data: < &#234;&#244;Z&#247;           > 80 EA F4 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000025F8B8AD480, 16 bytes long.
 Data: <@&#233;&#244;Z&#247;           > 40 E9 F4 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000025F8B8ADF20, 16 bytes long.
 Data: <&#248;W&#241;Z&#247;           > F8 57 F1 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000025F8B8AD5C0, 16 bytes long.
 Data: <&#216;W&#241;Z&#247;           > D8 57 F1 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000025F8B8ADAC0, 16 bytes long.
 Data: <P &#241;Z&#247;           > 50 04 F1 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000025F8B8ADCA0, 16 bytes long.
 Data: <0 &#241;Z&#247;           > 30 04 F1 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000025F8B8ADE80, 16 bytes long.
 Data: <&#224; &#241;Z&#247;           > E0 02 F1 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025F8B8ADED0, 16 bytes long.
 Data: <  &#241;Z&#247;           > 10 04 F1 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025F8B8ADC50, 16 bytes long.
 Data: <p &#241;Z&#247;           > 70 04 F1 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025F8B8AD2A0, 16 bytes long.
 Data: < &#192;&#239;Z&#247;           > 18 C0 EF 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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