Task 38631095

Name MCL1_RE_A34_A29_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1_RE-3-6-RND5946_0
Workunit 31580247
Created 25 Apr 2026, 19:23:38 UTC
Sent 25 Apr 2026, 19:23:52 UTC
Report deadline 30 Apr 2026, 19:23:52 UTC
Received 26 Apr 2026, 3:17:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 617538
Run time 7 hours 16 min 40 sec
CPU time 7 hours 16 min 40 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 48,743.36 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 478.66 MB
Peak swap size 12.68 GB
Peak disk usage 3.87 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
13:03:06 (16868): wrapper (7.9.26016): starting
13:03:06 (16868): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A29_0.pdb
QB_A34_A29_0.xml
QB_A34_A29.inpcrd
QB_A34_A29_input.yaml
QB_A34_A29.pdb
QB_A34_A29.prmtop
QB_A34_A29_sys.xml
run.bat
run.sh
13:03:13 (16868): Library/usr/bin/tar.exe exited; CPU time 0.046875
13:03:13 (16868): 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
20:16:26 (16868): C:/Windows/system32/cmd.exe exited; CPU time 26200.312500
20:16:26 (16868): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 488300289 bytes.
Dumping objects ->
{3835510} normal block at 0x000001EA1E31B180, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835499} normal block at 0x000001EA1E2F5280, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835488} normal block at 0x000001EA1E2F51A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835477} normal block at 0x000001EA1E2F4F70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835466} normal block at 0x000001EA1E2F50C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835435} normal block at 0x000001EA200B5340, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835424} normal block at 0x000001EA1E35AAB0, 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) : {3835421} normal block at 0x000001EA1E2ED6F0, 8 bytes long.
 Data: <  &#150; &#234;   > 00 00 96 1E EA 01 00 00 
{3834666} normal block at 0x000001EA1E35A290, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001EA1E2EDE20, 8 bytes long.
 Data: <p2  &#234;   > 70 32 11 20 EA 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001EA1E2E0C30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001EA1E2E2500, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001EA1E2F6360, 16 bytes long.
 Data: <8h/ &#234;           > 38 68 2F 1E EA 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001EA1E2F6310, 16 bytes long.
 Data: < h/ &#234;           > 10 68 2F 1E EA 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001EA1E2F10F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001EA1E2F5DC0, 16 bytes long.
 Data: <&#232;g/ &#234;           > E8 67 2F 1E EA 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001EA1E2F62C0, 16 bytes long.
 Data: <&#192;g/ &#234;           > C0 67 2F 1E EA 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001EA1E2F5C30, 16 bytes long.
 Data: < g/ &#234;           > 98 67 2F 1E EA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EA1E2F60E0, 16 bytes long.
 Data: <pg/ &#234;           > 70 67 2F 1E EA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EA1E2F4E20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001EA1E2F5E60, 16 bytes long.
 Data: <&#200;&#181;- &#234;           > C8 B5 2D 1E EA 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EA1E2F19F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001EA1E2F6270, 16 bytes long.
 Data: <&#160;&#181;- &#234;           > A0 B5 2D 1E EA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001EA1E2F6400, 16 bytes long.
 Data: <x&#181;- &#234;           > 78 B5 2D 1E EA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001EA1E2F5550, 16 bytes long.
 Data: <P&#181;- &#234;           > 50 B5 2D 1E EA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EA1E2F5AA0, 16 bytes long.
 Data: <(&#181;- &#234;           > 28 B5 2D 1E EA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EA1E2F6130, 16 bytes long.
 Data: < &#181;- &#234;           > 00 B5 2D 1E EA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EA1E2F5FF0, 16 bytes long.
 Data: <&#216;&#180;- &#234;           > D8 B4 2D 1E EA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EA1E2F1090, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001EA1E2F55A0, 16 bytes long.
 Data: <&#176;&#180;- &#234;           > B0 B4 2D 1E EA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EA1E2DB4B0, 320 bytes long.
 Data: <&#160;U/ &#234;     / &#234;   > A0 55 2F 1E EA 01 00 00 90 10 2F 1E EA 01 00 00 
{276} normal block at 0x000001EA1E2F5640, 16 bytes long.
 Data: <Pg/ &#234;           > 50 67 2F 1E EA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EA1E2F5820, 16 bytes long.
 Data: <(g/ &#234;           > 28 67 2F 1E EA 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001EA1E2F17B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001EA1E2F5BE0, 16 bytes long.
 Data: < g/ &#234;           > 00 67 2F 1E EA 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EA1E2F0F10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001EA1E2F6040, 16 bytes long.
 Data: <Hf/ &#234;           > 48 66 2F 1E EA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EA1E2F5A50, 16 bytes long.
 Data: < f/ &#234;           > 20 66 2F 1E EA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EA1E2F61D0, 16 bytes long.
 Data: <&#248;e/ &#234;           > F8 65 2F 1E EA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EA1E2F5F50, 16 bytes long.
 Data: <&#208;e/ &#234;           > D0 65 2F 1E EA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EA1E2F5B90, 16 bytes long.
 Data: <&#168;e/ &#234;           > A8 65 2F 1E EA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EA1E2F57D0, 16 bytes long.
 Data: < e/ &#234;           > 80 65 2F 1E EA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EA1E2F5FA0, 16 bytes long.
 Data: <&#224;O/ &#234;           > E0 4F 2F 1E EA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001EA1E2F4FE0, 40 bytes long.
 Data: <&#160;_/ &#234;   @S  &#234;   > A0 5F 2F 1E EA 01 00 00 40 53 0B 20 EA 01 00 00 
{262} normal block at 0x000001EA1E2F5690, 16 bytes long.
 Data: <`e/ &#234;           > 60 65 2F 1E EA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EA1E2F6220, 16 bytes long.
 Data: <8e/ &#234;           > 38 65 2F 1E EA 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001EA1E2F1030, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001EA1E2F6450, 16 bytes long.
 Data: < e/ &#234;           > 10 65 2F 1E EA 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001EA1E2F6510, 992 bytes long.
 Data: <Pd/ &#234;   0 / &#234;   > 50 64 2F 1E EA 01 00 00 30 10 2F 1E EA 01 00 00 
{94} normal block at 0x000001EA1E2F1870, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001EA1E2EDDD0, 16 bytes long.
 Data: <&#160;&#199;- &#234;           > A0 C7 2D 1E EA 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001EA1E2DC7A0, 40 bytes long.
 Data: <&#208;&#221;. &#234;   p / &#234;   > D0 DD 2E 1E EA 01 00 00 70 18 2F 1E EA 01 00 00 
{71} normal block at 0x000001EA1E2ED560, 16 bytes long.
 Data: < &#234; &#233;&#246;           > 80 EA 12 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001EA1E2ED330, 16 bytes long.
 Data: <@&#233; &#233;&#246;           > 40 E9 12 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001EA1E2EDC40, 16 bytes long.
 Data: <&#248;W &#233;&#246;           > F8 57 0F E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001EA1E2EDD80, 16 bytes long.
 Data: <&#216;W &#233;&#246;           > D8 57 0F E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001EA1E2ED6A0, 16 bytes long.
 Data: <P  &#233;&#246;           > 50 04 0F E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EA1E2ED9C0, 16 bytes long.
 Data: <0  &#233;&#246;           > 30 04 0F E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EA1E2ED2E0, 16 bytes long.
 Data: <&#224;  &#233;&#246;           > E0 02 0F E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EA1E2ED600, 16 bytes long.
 Data: <   &#233;&#246;           > 10 04 0F E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EA1E2EDFB0, 16 bytes long.
 Data: <p  &#233;&#246;           > 70 04 0F E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EA1E2EDCE0, 16 bytes long.
 Data: < &#192; &#233;&#246;           > 18 C0 0D E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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