Task 38623764

Name p38_2_A18_A08_r0_2-QUICO_ATM_OpenFF_NAGL_p38_2-4-6-RND4917_1
Workunit 31574217
Created 21 Apr 2026, 22:13:40 UTC
Sent 21 Apr 2026, 22:13:43 UTC
Report deadline 26 Apr 2026, 22:13:43 UTC
Received 23 Apr 2026, 4:38:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 608298
Run time 10 hours 6 min 24 sec
CPU time 10 hours 6 min 24 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,507.88 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 682.63 MB
Peak swap size 9.91 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
21:36:12 (21172): wrapper (7.9.26016): starting
21:36:12 (21172): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A08_0.pdb
QB_A18_A08_0.xml
QB_A18_A08.inpcrd
QB_A18_A08_input.yaml
QB_A18_A08.pdb
QB_A18_A08.prmtop
QB_A18_A08_sys.xml
run.bat
run.sh
21:36:16 (21172): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:36:16 (21172): 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
07:37:22 (21172): C:/Windows/system32/cmd.exe exited; CPU time 36384.265625
07:37:22 (21172): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 553970951 bytes.
Dumping objects ->
{3835593} normal block at 0x00000187690A8230, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835582} normal block at 0x00000187690A8540, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835571} normal block at 0x00000187690A8930, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835560} normal block at 0x00000187690A8770, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835549} normal block at 0x00000187671B7C60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835518} normal block at 0x000001876901F7E0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835507} normal block at 0x00000187671A51F0, 255 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) : {3835504} normal block at 0x00000187671AE350, 8 bytes long.
 Data: <  kg&#135;   > 00 00 6B 67 87 01 00 00 
{3834720} normal block at 0x00000187671A4BB0, 255 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x00000187671ADAE0, 8 bytes long.
 Data: <p&#231;&#242;h&#135;   > 70 E7 F2 68 87 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000187671A50B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000187671A56C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x00000187671B9E30, 16 bytes long.
 Data: < &#164; g&#135;           > 98 A4 1B 67 87 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000187671B92F0, 16 bytes long.
 Data: <p&#164; g&#135;           > 70 A4 1B 67 87 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000187671B2D40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x00000187671B9200, 16 bytes long.
 Data: <H&#164; g&#135;           > 48 A4 1B 67 87 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000187671B9DE0, 16 bytes long.
 Data: < &#164; g&#135;           > 20 A4 1B 67 87 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000187671B9D90, 16 bytes long.
 Data: <&#248;&#163; g&#135;           > F8 A3 1B 67 87 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000187671B9F20, 16 bytes long.
 Data: <&#208;&#163; g&#135;           > D0 A3 1B 67 87 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000187671B7640, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x00000187671B9C50, 16 bytes long.
 Data: <H7 g&#135;           > 48 37 1A 67 87 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000187671B32E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x00000187671B9CF0, 16 bytes long.
 Data: < 7 g&#135;           > 20 37 1A 67 87 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000187671B9BB0, 16 bytes long.
 Data: <&#248;6 g&#135;           > F8 36 1A 67 87 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000187671B9F70, 16 bytes long.
 Data: <&#208;6 g&#135;           > D0 36 1A 67 87 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000187671B91B0, 16 bytes long.
 Data: <&#168;6 g&#135;           > A8 36 1A 67 87 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000187671B93E0, 16 bytes long.
 Data: <&#128;6 g&#135;           > 80 36 1A 67 87 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000187671B9AC0, 16 bytes long.
 Data: <X6 g&#135;           > 58 36 1A 67 87 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000187671B2F80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x00000187671BA100, 16 bytes long.
 Data: <06 g&#135;           > 30 36 1A 67 87 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000187671A3630, 320 bytes long.
 Data: < &#161; g&#135;   &#128;/ g&#135;   > 00 A1 1B 67 87 01 00 00 80 2F 1B 67 87 01 00 00 
{277} normal block at 0x00000187671B9B60, 16 bytes long.
 Data: <&#176;&#163; g&#135;           > B0 A3 1B 67 87 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000187671B9A70, 16 bytes long.
 Data: < &#163; g&#135;           > 88 A3 1B 67 87 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000187671B31C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x00000187671B97F0, 16 bytes long.
 Data: <`&#163; g&#135;           > 60 A3 1B 67 87 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000187671B3BE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x00000187671B9B10, 16 bytes long.
 Data: <&#168;&#162; g&#135;           > A8 A2 1B 67 87 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000187671B9A20, 16 bytes long.
 Data: <&#128;&#162; g&#135;           > 80 A2 1B 67 87 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000187671B9ED0, 16 bytes long.
 Data: <X&#162; g&#135;           > 58 A2 1B 67 87 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000187671B9890, 16 bytes long.
 Data: <0&#162; g&#135;           > 30 A2 1B 67 87 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000187671B9430, 16 bytes long.
 Data: < &#162; g&#135;           > 08 A2 1B 67 87 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000187671B99D0, 16 bytes long.
 Data: <&#224;&#161; g&#135;           > E0 A1 1B 67 87 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000187671B95C0, 16 bytes long.
 Data: <&#128;{ g&#135;           > 80 7B 1B 67 87 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000187671B7B80, 40 bytes long.
 Data: <&#192;&#149; g&#135;   &#224;&#247; i&#135;   > C0 95 1B 67 87 01 00 00 E0 F7 01 69 87 01 00 00 
{263} normal block at 0x00000187671B9390, 16 bytes long.
 Data: <&#192;&#161; g&#135;           > C0 A1 1B 67 87 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000187671BA0B0, 16 bytes long.
 Data: < &#161; g&#135;           > 98 A1 1B 67 87 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000187671B3100, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x00000187671B9700, 16 bytes long.
 Data: <p&#161; g&#135;           > 70 A1 1B 67 87 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000187671BA170, 992 bytes long.
 Data: < &#151; g&#135;    1 g&#135;   > 00 97 1B 67 87 01 00 00 00 31 1B 67 87 01 00 00 
{95} normal block at 0x00000187671B2DA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x00000187671AE670, 16 bytes long.
 Data: <&#224;x g&#135;           > E0 78 1B 67 87 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000187671B78E0, 40 bytes long.
 Data: <p&#230; g&#135;   &#160;- g&#135;   > 70 E6 1A 67 87 01 00 00 A0 2D 1B 67 87 01 00 00 
{72} normal block at 0x00000187671ADFE0, 16 bytes long.
 Data: <&#128;&#234; H&#246;           > 80 EA 02 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000187671ADE00, 16 bytes long.
 Data: <@&#233; H&#246;           > 40 E9 02 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000187671ADF40, 16 bytes long.
 Data: <&#248;W&#255;G&#246;           > F8 57 FF 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000187671ADA90, 16 bytes long.
 Data: <&#216;W&#255;G&#246;           > D8 57 FF 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000187671ADC20, 16 bytes long.
 Data: <P &#255;G&#246;           > 50 04 FF 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000187671AE580, 16 bytes long.
 Data: <0 &#255;G&#246;           > 30 04 FF 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000187671ADA40, 16 bytes long.
 Data: <&#224; &#255;G&#246;           > E0 02 FF 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000187671AE4E0, 16 bytes long.
 Data: <  &#255;G&#246;           > 10 04 FF 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000187671AE940, 16 bytes long.
 Data: <p &#255;G&#246;           > 70 04 FF 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000187671ADEA0, 16 bytes long.
 Data: < &#192;&#253;G&#246;           > 18 C0 FD 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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