Task 38639444

Name JNK1_RE_A14_A05_r0_1-QUICO_ATM_OpenFF23_NAGL_JNK1_RE-3-6-RND6639_0
Workunit 31587008
Created 30 Apr 2026, 19:37:15 UTC
Sent 30 Apr 2026, 19:37:27 UTC
Report deadline 5 May 2026, 19:37:27 UTC
Received 2 May 2026, 2:47:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 591716
Run time 7 hours 42 min 41 sec
CPU time 7 hours 27 min 37 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,132.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 694.40 MB
Peak swap size 11.41 GB
Peak disk usage 3.12 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:45:22 (30124): wrapper (7.9.26016): starting
20:45:22 (30124): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A05_0.pdb
QB_A14_A05_0.xml
QB_A14_A05.inpcrd
QB_A14_A05_input.yaml
QB_A14_A05.pdb
QB_A14_A05.prmtop
QB_A14_A05_sys.xml
run.bat
run.sh
20:45:33 (30124): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:45:33 (30124): 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:\Boinc\005\slots\3\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:\Boinc\005\slots\3\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
04:46:18 (30124): C:/Windows/system32/cmd.exe exited; CPU time 26857.703125
04:46:18 (30124): 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: 729592513 bytes.
Dumping objects ->
{3835218} normal block at 0x000001BBE48D11E0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835207} normal block at 0x000001BBE4A34CB0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835196} normal block at 0x000001BBE4A353D0, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835185} normal block at 0x000001BBE4A350D0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835174} normal block at 0x000001BBE4A344D0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835143} normal block at 0x000001BBE48D1170, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835132} normal block at 0x000001BBE4A3B230, 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) : {3835128} normal block at 0x000001BBE2DB7A80, 8 bytes long.
 Data: <  &#142;&#228;&#187;   > 00 00 8E E4 BB 01 00 00 
{3834530} normal block at 0x000001BBE4A3B090, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000001BBE2DB80C0, 8 bytes long.
 Data: <PZ&#156;&#228;&#187;   > 50 5A 9C E4 BB 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001BBE2DC3970, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001BBE2DC0600, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001BBE2DC4DC0, 16 bytes long.
 Data: < \&#220;&#226;&#187;           > 98 5C DC E2 BB 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BBE2DC5590, 16 bytes long.
 Data: <p\&#220;&#226;&#187;           > 70 5C DC E2 BB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001BBE2DBDED0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001BBE2DC5540, 16 bytes long.
 Data: <H\&#220;&#226;&#187;           > 48 5C DC E2 BB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001BBE2DC4D70, 16 bytes long.
 Data: < \&#220;&#226;&#187;           > 20 5C DC E2 BB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BBE2DC4F50, 16 bytes long.
 Data: <&#248;[&#220;&#226;&#187;           > F8 5B DC E2 BB 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001BBE2DC4F00, 16 bytes long.
 Data: <&#208;[&#220;&#226;&#187;           > D0 5B DC E2 BB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001BBE2DBCD00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001BBE2DC5400, 16 bytes long.
 Data: <  &#220;&#226;&#187;           > 98 05 DC E2 BB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BBE2DBEB90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001BBE2DC4C80, 16 bytes long.
 Data: <p &#220;&#226;&#187;           > 70 05 DC E2 BB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001BBE2DC5090, 16 bytes long.
 Data: <H &#220;&#226;&#187;           > 48 05 DC E2 BB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BBE2DC53B0, 16 bytes long.
 Data: <  &#220;&#226;&#187;           > 20 05 DC E2 BB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001BBE2DC4E60, 16 bytes long.
 Data: <&#248; &#220;&#226;&#187;           > F8 04 DC E2 BB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001BBE2DC4AA0, 16 bytes long.
 Data: <&#208; &#220;&#226;&#187;           > D0 04 DC E2 BB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001BBE2DC51D0, 16 bytes long.
 Data: <&#168; &#220;&#226;&#187;           > A8 04 DC E2 BB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BBE2DBE410, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000001BBE2DC4A50, 16 bytes long.
 Data: <  &#220;&#226;&#187;           > 80 04 DC E2 BB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001BBE2DC0480, 320 bytes long.
 Data: <PJ&#220;&#226;&#187;    &#228;&#219;&#226;&#187;   > 50 4A DC E2 BB 01 00 00 10 E4 DB E2 BB 01 00 00 
{270} normal block at 0x000001BBE2DC5310, 16 bytes long.
 Data: <&#176;[&#220;&#226;&#187;           > B0 5B DC E2 BB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001BBE2DC4C30, 16 bytes long.
 Data: < [&#220;&#226;&#187;           > 88 5B DC E2 BB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BBE2DBE9B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001BBE2DC4CD0, 16 bytes long.
 Data: <`[&#220;&#226;&#187;           > 60 5B DC E2 BB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BBE2DBE050, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001BBE2DC54A0, 16 bytes long.
 Data: <&#168;Z&#220;&#226;&#187;           > A8 5A DC E2 BB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001BBE2DC52C0, 16 bytes long.
 Data: < Z&#220;&#226;&#187;           > 80 5A DC E2 BB 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001BBE2DC57C0, 16 bytes long.
 Data: <XZ&#220;&#226;&#187;           > 58 5A DC E2 BB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BBE2DC5720, 16 bytes long.
 Data: <0Z&#220;&#226;&#187;           > 30 5A DC E2 BB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001BBE2DC4A00, 16 bytes long.
 Data: < Z&#220;&#226;&#187;           > 08 5A DC E2 BB 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001BBE2DC5860, 16 bytes long.
 Data: <&#224;Y&#220;&#226;&#187;           > E0 59 DC E2 BB 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001BBE2DC5040, 16 bytes long.
 Data: <&#224;&#205;&#219;&#226;&#187;           > E0 CD DB E2 BB 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001BBE2DBCDE0, 40 bytes long.
 Data: <@P&#220;&#226;&#187;   p  &#228;&#187;   > 40 50 DC E2 BB 01 00 00 70 11 8D E4 BB 01 00 00 
{256} normal block at 0x000001BBE2DC4BE0, 16 bytes long.
 Data: <&#192;Y&#220;&#226;&#187;           > C0 59 DC E2 BB 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001BBE2DC49B0, 16 bytes long.
 Data: < Y&#220;&#226;&#187;           > 98 59 DC E2 BB 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001BBE2DBEBF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001BBE2DC58B0, 16 bytes long.
 Data: <pY&#220;&#226;&#187;           > 70 59 DC E2 BB 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001BBE2DC5970, 992 bytes long.
 Data: <&#176;X&#220;&#226;&#187;   &#240;&#235;&#219;&#226;&#187;   > B0 58 DC E2 BB 01 00 00 F0 EB DB E2 BB 01 00 00 
{88} normal block at 0x000001BBE2DBE1D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001BBE2DB87F0, 16 bytes long.
 Data: <0&#200;&#219;&#226;&#187;           > 30 C8 DB E2 BB 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001BBE2DBC830, 40 bytes long.
 Data: <&#240;&#135;&#219;&#226;&#187;   &#208;&#225;&#219;&#226;&#187;   > F0 87 DB E2 BB 01 00 00 D0 E1 DB E2 BB 01 00 00 
{65} normal block at 0x000001BBE2DB7CB0, 16 bytes long.
 Data: < &#234;&#205;&#190;&#246;           > 80 EA CD BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001BBE2DB87A0, 16 bytes long.
 Data: <@&#233;&#205;&#190;&#246;           > 40 E9 CD BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001BBE2DB86B0, 16 bytes long.
 Data: <&#248;W&#202;&#190;&#246;           > F8 57 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001BBE2DB88E0, 16 bytes long.
 Data: <&#216;W&#202;&#190;&#246;           > D8 57 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001BBE2DB8930, 16 bytes long.
 Data: <P &#202;&#190;&#246;           > 50 04 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001BBE2DB8610, 16 bytes long.
 Data: <0 &#202;&#190;&#246;           > 30 04 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001BBE2DB7F80, 16 bytes long.
 Data: <&#224; &#202;&#190;&#246;           > E0 02 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001BBE2DB8340, 16 bytes long.
 Data: <  &#202;&#190;&#246;           > 10 04 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001BBE2DB7C10, 16 bytes long.
 Data: <p &#202;&#190;&#246;           > 70 04 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001BBE2DB7A30, 16 bytes long.
 Data: < &#192;&#200;&#190;&#246;           > 18 C0 C8 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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