Task 38644111

Name p38_3_A27_A18_r0_1-QUICO_ATM_OpenFF_NAGL_p38_3-5-6-RND8238_1
Workunit 31589944
Created 8 May 2026, 4:31:07 UTC
Sent 8 May 2026, 4:31:20 UTC
Report deadline 13 May 2026, 4:31:20 UTC
Received 8 May 2026, 9:26:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 604231
Run time 4 hours 29 min 46 sec
CPU time 4 hours 29 min 46 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 82,585.56 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 711.88 MB
Peak swap size 13.53 GB
Peak disk usage 3.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:51:50 (12172): wrapper (7.9.26016): starting
23:51:50 (12172): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A18_0.pdb
QB_A27_A18_0.xml
QB_A27_A18.inpcrd
QB_A27_A18_input.yaml
QB_A27_A18.pdb
QB_A27_A18.prmtop
QB_A27_A18_sys.xml
run.bat
run.sh
23:51:52 (12172): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:51:52 (12172): 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 'M:\BOINC\slots\7\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 'M:\BOINC\slots\7\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
04:21:53 (12172): C:/Windows/system32/cmd.exe exited; CPU time 16186.140625
04:21:53 (12172): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 301286189 bytes.
Dumping objects ->
{3835618} normal block at 0x0000022160E448C0, 48 bytes long.
 Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835607} normal block at 0x0000022162C91970, 32 bytes long.
 Data: <HOME=M:\BOINC\sl> 48 4F 4D 45 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835596} normal block at 0x0000022162C91670, 32 bytes long.
 Data: <TMP=M:\BOINC\slo> 54 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835585} normal block at 0x0000022162C90E30, 32 bytes long.
 Data: <TEMP=M:\BOINC\sl> 54 45 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835574} normal block at 0x0000022162C91D90, 32 bytes long.
 Data: <TMPDIR=M:\BOINC\> 54 4D 50 44 49 52 3D 4D 3A 5C 42 4F 49 4E 43 5C 
{3835543} normal block at 0x0000022160E44C40, 48 bytes long.
 Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835532} normal block at 0x0000022160EA97E0, 140 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) : {3835529} normal block at 0x0000022160E3DB30, 8 bytes long.
 Data: <  7a!   > 00 00 37 61 21 02 00 00 
{3834729} normal block at 0x0000022160EAA680, 140 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 0x0000022160E3D9F0, 8 bytes long.
 Data: <@ &#230;`!   > 40 99 E6 60 21 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000022160E31C30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000022160E2F960, 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 0x0000022160E45780, 16 bytes long.
 Data: <Hg&#228;`!           > 48 67 E4 60 21 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000022160E462C0, 16 bytes long.
 Data: < g&#228;`!           > 20 67 E4 60 21 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000022160E3F840, 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 0x0000022160E46270, 16 bytes long.
 Data: <&#248;f&#228;`!           > F8 66 E4 60 21 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022160E45EB0, 16 bytes long.
 Data: <&#208;f&#228;`!           > D0 66 E4 60 21 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022160E45550, 16 bytes long.
 Data: <&#168;f&#228;`!           > A8 66 E4 60 21 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022160E455F0, 16 bytes long.
 Data: < f&#228;`!           > 80 66 E4 60 21 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022160E44EE0, 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 0x0000022160E456E0, 16 bytes long.
 Data: <&#200; &#227;`!           > C8 02 E3 60 21 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022160E3F6C0, 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 0x0000022160E46220, 16 bytes long.
 Data: <&#160; &#227;`!           > A0 02 E3 60 21 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022160E46180, 16 bytes long.
 Data: <x &#227;`!           > 78 02 E3 60 21 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022160E46130, 16 bytes long.
 Data: <P &#227;`!           > 50 02 E3 60 21 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022160E46310, 16 bytes long.
 Data: <( &#227;`!           > 28 02 E3 60 21 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022160E45E10, 16 bytes long.
 Data: <  &#227;`!           > 00 02 E3 60 21 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022160E45960, 16 bytes long.
 Data: <&#216; &#227;`!           > D8 01 E3 60 21 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022160E3F3C0, 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 0x0000022160E45D70, 16 bytes long.
 Data: <&#176; &#227;`!           > B0 01 E3 60 21 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022160E301B0, 320 bytes long.
 Data: <p]&#228;`!   &#192;&#243;&#227;`!   > 70 5D E4 60 21 02 00 00 C0 F3 E3 60 21 02 00 00 
{278} normal block at 0x0000022160E45D20, 16 bytes long.
 Data: <`f&#228;`!           > 60 66 E4 60 21 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022160E45CD0, 16 bytes long.
 Data: <8f&#228;`!           > 38 66 E4 60 21 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022160E3FEA0, 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 0x0000022160E45BE0, 16 bytes long.
 Data: < f&#228;`!           > 10 66 E4 60 21 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022160E3F4E0, 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 0x0000022160E46040, 16 bytes long.
 Data: <Xe&#228;`!           > 58 65 E4 60 21 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022160E45C80, 16 bytes long.
 Data: <0e&#228;`!           > 30 65 E4 60 21 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022160E455A0, 16 bytes long.
 Data: < e&#228;`!           > 08 65 E4 60 21 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022160E45640, 16 bytes long.
 Data: <&#224;d&#228;`!           > E0 64 E4 60 21 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022160E45B90, 16 bytes long.
 Data: <&#184;d&#228;`!           > B8 64 E4 60 21 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022160E459B0, 16 bytes long.
 Data: < d&#228;`!           > 90 64 E4 60 21 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022160E45FF0, 16 bytes long.
 Data: < M&#228;`!           > 90 4D E4 60 21 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022160E44D90, 40 bytes long.
 Data: <&#240;_&#228;`!   @L&#228;`!   > F0 5F E4 60 21 02 00 00 40 4C E4 60 21 02 00 00 
{264} normal block at 0x0000022160E45F00, 16 bytes long.
 Data: <pd&#228;`!           > 70 64 E4 60 21 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022160E460E0, 16 bytes long.
 Data: <Hd&#228;`!           > 48 64 E4 60 21 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022160E3FF00, 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 0x0000022160E46090, 16 bytes long.
 Data: < d&#228;`!           > 20 64 E4 60 21 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022160E46420, 992 bytes long.
 Data: < `&#228;`!    &#255;&#227;`!   > 90 60 E4 60 21 02 00 00 00 FF E3 60 21 02 00 00 
{96} normal block at 0x0000022160E3F360, 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 0x0000022160E3D7C0, 16 bytes long.
 Data: <`&#229;&#226;`!           > 60 E5 E2 60 21 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000022160E2E560, 40 bytes long.
 Data: <&#192;&#215;&#227;`!   `&#243;&#227;`!   > C0 D7 E3 60 21 02 00 00 60 F3 E3 60 21 02 00 00 
{73} normal block at 0x0000022160E3D360, 16 bytes long.
 Data: < &#234;2`&#246;           > 80 EA 32 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000022160E3DAE0, 16 bytes long.
 Data: <@&#233;2`&#246;           > 40 E9 32 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000022160E3D1D0, 16 bytes long.
 Data: <&#248;W/`&#246;           > F8 57 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000022160E3DE00, 16 bytes long.
 Data: <&#216;W/`&#246;           > D8 57 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022160E3D310, 16 bytes long.
 Data: <P /`&#246;           > 50 04 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022160E3D5E0, 16 bytes long.
 Data: <0 /`&#246;           > 30 04 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022160E3D0E0, 16 bytes long.
 Data: <&#224; /`&#246;           > E0 02 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022160E3DDB0, 16 bytes long.
 Data: <  /`&#246;           > 10 04 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022160E3D590, 16 bytes long.
 Data: <p /`&#246;           > 70 04 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022160E3D130, 16 bytes long.
 Data: < &#192;-`&#246;           > 18 C0 2D 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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