Task 38608127

Name p38_A22_A17_r0_2-QUICO_ATM_OpenFF_p38-0-6-RND0604_0
Workunit 31561545
Created 14 Apr 2026, 15:08:59 UTC
Sent 14 Apr 2026, 15:12:17 UTC
Report deadline 19 Apr 2026, 15:12:17 UTC
Received 15 Apr 2026, 16:00:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651090
Run time 4 hours 56 min 33 sec
CPU time 4 hours 56 min 33 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,343.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 767.07 MB
Peak swap size 24.88 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:36:36 (3912): wrapper (7.9.26016): starting
12:36:36 (3912): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A17_0.pdb
QB_A22_A17_0.xml
QB_A22_A17.inpcrd
QB_A22_A17_input.yaml
QB_A22_A17.pdb
QB_A22_A17.prmtop
QB_A22_A17_sys.xml
run.bat
run.sh
12:36:37 (3912): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:36:37 (3912): 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\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 'C:\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
17:09:34 (3912): C:/Windows/system32/cmd.exe exited; CPU time 17793.656250
17:09:34 (3912): 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: 335601631 bytes.
Dumping objects ->
{3835235} normal block at 0x000002BABA293590, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x000002BABA2940F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835213} normal block at 0x000002BABA2939F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835202} normal block at 0x000002BABA293E50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835191} normal block at 0x000002BAB82F4E00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835160} normal block at 0x000002BABA20B5C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835149} normal block at 0x000002BABA21F3E0, 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) : {3835146} normal block at 0x000002BAB82EDB90, 8 bytes long.
 Data: <  +&#184;&#186;   > 00 00 2B B8 BA 02 00 00 
{3834549} normal block at 0x000002BABA21E780, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833971} normal block at 0x000002BAB82ED320, 8 bytes long.
 Data: <`&#217;-&#184;&#186;   > 60 D9 2D B8 BA 02 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000002BAB82E1610, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000002BAB82E1D20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x000002BAB82F5A30, 16 bytes long.
 Data: <8k/&#184;&#186;           > 38 6B 2F B8 BA 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002BAB82F62F0, 16 bytes long.
 Data: < k/&#184;&#186;           > 10 6B 2F B8 BA 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002BAB82EFC20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x000002BAB82F6200, 16 bytes long.
 Data: <&#232;j/&#184;&#186;           > E8 6A 2F B8 BA 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002BAB82F59E0, 16 bytes long.
 Data: <&#192;j/&#184;&#186;           > C0 6A 2F B8 BA 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002BAB82F5FD0, 16 bytes long.
 Data: < j/&#184;&#186;           > 98 6A 2F B8 BA 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002BAB82F66B0, 16 bytes long.
 Data: <pj/&#184;&#186;           > 70 6A 2F B8 BA 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002BAB82F4E70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x000002BAB82F6610, 16 bytes long.
 Data: <x .&#184;&#186;           > 78 00 2E B8 BA 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002BAB82EF800, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x000002BAB82F6250, 16 bytes long.
 Data: <P .&#184;&#186;           > 50 00 2E B8 BA 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002BAB82F5F80, 16 bytes long.
 Data: <( .&#184;&#186;           > 28 00 2E B8 BA 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002BAB82F5990, 16 bytes long.
 Data: <  .&#184;&#186;           > 00 00 2E B8 BA 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002BAB82F5940, 16 bytes long.
 Data: <&#216;&#255;-&#184;&#186;           > D8 FF 2D B8 BA 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002BAB82F5D00, 16 bytes long.
 Data: <&#176;&#255;-&#184;&#186;           > B0 FF 2D B8 BA 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002BAB82F5CB0, 16 bytes long.
 Data: < &#255;-&#184;&#186;           > 88 FF 2D B8 BA 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002BAB82F0100, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x000002BAB82F67A0, 16 bytes long.
 Data: <`&#255;-&#184;&#186;           > 60 FF 2D B8 BA 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002BAB82DFF60, 320 bytes long.
 Data: <&#160;g/&#184;&#186;     /&#184;&#186;   > A0 67 2F B8 BA 02 00 00 00 01 2F B8 BA 02 00 00 
{281} normal block at 0x000002BAB82F65C0, 16 bytes long.
 Data: <Pj/&#184;&#186;           > 50 6A 2F B8 BA 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002BAB82F6570, 16 bytes long.
 Data: <(j/&#184;&#186;           > 28 6A 2F B8 BA 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002BAB82EF680, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x000002BAB82F5850, 16 bytes long.
 Data: < j/&#184;&#186;           > 00 6A 2F B8 BA 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002BAB82EF740, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x000002BAB82F60C0, 16 bytes long.
 Data: <Hi/&#184;&#186;           > 48 69 2F B8 BA 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002BAB82F6020, 16 bytes long.
 Data: < i/&#184;&#186;           > 20 69 2F B8 BA 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002BAB82F5F30, 16 bytes long.
 Data: <&#248;h/&#184;&#186;           > F8 68 2F B8 BA 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002BAB82F6070, 16 bytes long.
 Data: <&#208;h/&#184;&#186;           > D0 68 2F B8 BA 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002BAB82F5BC0, 16 bytes long.
 Data: <&#168;h/&#184;&#186;           > A8 68 2F B8 BA 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002BAB82F6340, 16 bytes long.
 Data: < h/&#184;&#186;           > 80 68 2F B8 BA 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002BAB82F6700, 16 bytes long.
 Data: <`K/&#184;&#186;           > 60 4B 2F B8 BA 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002BAB82F4B60, 40 bytes long.
 Data: < g/&#184;&#186;   &#192;&#181; &#186;&#186;   > 00 67 2F B8 BA 02 00 00 C0 B5 20 BA BA 02 00 00 
{267} normal block at 0x000002BAB82F5C10, 16 bytes long.
 Data: <`h/&#184;&#186;           > 60 68 2F B8 BA 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002BAB82F5B20, 16 bytes long.
 Data: <8h/&#184;&#186;           > 38 68 2F B8 BA 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002BAB82EFFE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x000002BAB82F6660, 16 bytes long.
 Data: < h/&#184;&#186;           > 10 68 2F B8 BA 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002BAB82F6810, 992 bytes long.
 Data: <`f/&#184;&#186;   &#224;&#255;.&#184;&#186;   > 60 66 2F B8 BA 02 00 00 E0 FF 2E B8 BA 02 00 00 
{99} normal block at 0x000002BAB82EF620, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x000002BAB82ED2D0, 16 bytes long.
 Data: <&#160;P/&#184;&#186;           > A0 50 2F B8 BA 02 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x000002BAB82F50A0, 40 bytes long.
 Data: <&#208;&#210;.&#184;&#186;    &#246;.&#184;&#186;   > D0 D2 2E B8 BA 02 00 00 20 F6 2E B8 BA 02 00 00 
{76} normal block at 0x000002BAB82EDBE0, 16 bytes long.
 Data: < &#234;d&#176;&#246;           > 80 EA 64 B0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000002BAB82EDEB0, 16 bytes long.
 Data: <@&#233;d&#176;&#246;           > 40 E9 64 B0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002BAB82EE130, 16 bytes long.
 Data: <&#248;Wa&#176;&#246;           > F8 57 61 B0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002BAB82EDB40, 16 bytes long.
 Data: <&#216;Wa&#176;&#246;           > D8 57 61 B0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002BAB82EE040, 16 bytes long.
 Data: <P a&#176;&#246;           > 50 04 61 B0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002BAB82ED820, 16 bytes long.
 Data: <0 a&#176;&#246;           > 30 04 61 B0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002BAB82EE090, 16 bytes long.
 Data: <&#224; a&#176;&#246;           > E0 02 61 B0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002BAB82EE1D0, 16 bytes long.
 Data: <  a&#176;&#246;           > 10 04 61 B0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002BAB82ED5F0, 16 bytes long.
 Data: <p a&#176;&#246;           > 70 04 61 B0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002BAB82ED640, 16 bytes long.
 Data: < &#192;_&#176;&#246;           > 18 C0 5F B0 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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