Task 38632737

Name JNK1_RE_A02_A11_r0_4-QUICO_ATM_OpenFF23_NAGL_JNK1_RE-3-6-RND7407_0
Workunit 31581599
Created 26 Apr 2026, 16:05:30 UTC
Sent 26 Apr 2026, 16:05:37 UTC
Report deadline 1 May 2026, 16:05:37 UTC
Received 26 Apr 2026, 21:13:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 615534
Run time 5 hours 6 min 37 sec
CPU time 4 hours 59 min 27 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,067.58 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 684.51 MB
Peak swap size 3.72 GB
Peak disk usage 3.72 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
18:07:22 (9492): wrapper (7.9.26016): starting
18:07:22 (9492): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A11_0.pdb
QB_A02_A11_0.xml
QB_A02_A11.inpcrd
QB_A02_A11_input.yaml
QB_A02_A11.pdb
QB_A02_A11.prmtop
QB_A02_A11_sys.xml
run.bat
run.sh
18:07:24 (9492): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:07:24 (9492): 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
23:12:31 (9492): C:/Windows/system32/cmd.exe exited; CPU time 17967.296875
23:12:31 (9492): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 227545229 bytes.
Dumping objects ->
{3835309} normal block at 0x0000029C8783CB90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x0000029C8783D060, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x0000029C85BE4F10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835276} normal block at 0x0000029C85BE48F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x0000029C85BE4B20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835234} normal block at 0x0000029C87884140, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x0000029C85C49890, 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) : {3835220} normal block at 0x0000029C85BDD4A0, 8 bytes long.
 Data: <  &#250;&#133;&#156;   > 00 00 FA 85 9C 02 00 00 
{3834573} normal block at 0x0000029C85C49F10, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000029C85BDD180, 8 bytes long.
 Data: < &#213;&#188;&#133;&#156;   > 90 D5 BC 85 9C 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000029C85BD1100, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000029C85BD2250, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000029C85BE60E0, 16 bytes long.
 Data: <&#232;g&#190;&#133;&#156;           > E8 67 BE 85 9C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000029C85BE5870, 16 bytes long.
 Data: <&#192;g&#190;&#133;&#156;           > C0 67 BE 85 9C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000029C85BE10D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000029C85BE59B0, 16 bytes long.
 Data: < g&#190;&#133;&#156;           > 98 67 BE 85 9C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000029C85BE6220, 16 bytes long.
 Data: <pg&#190;&#133;&#156;           > 70 67 BE 85 9C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000029C85BE5A00, 16 bytes long.
 Data: <Hg&#190;&#133;&#156;           > 48 67 BE 85 9C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000029C85BE5BE0, 16 bytes long.
 Data: < g&#190;&#133;&#156;           > 20 67 BE 85 9C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000029C85BE4A40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000029C85BE55F0, 16 bytes long.
 Data: <&#232;&#240;&#188;&#133;&#156;           > E8 F0 BC 85 9C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000029C85BE0B30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000029C85BE5730, 16 bytes long.
 Data: <&#192;&#240;&#188;&#133;&#156;           > C0 F0 BC 85 9C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000029C85BE57D0, 16 bytes long.
 Data: < &#240;&#188;&#133;&#156;           > 98 F0 BC 85 9C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000029C85BE6130, 16 bytes long.
 Data: <p&#240;&#188;&#133;&#156;           > 70 F0 BC 85 9C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000029C85BE5550, 16 bytes long.
 Data: <H&#240;&#188;&#133;&#156;           > 48 F0 BC 85 9C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000029C85BE6090, 16 bytes long.
 Data: < &#240;&#188;&#133;&#156;           > 20 F0 BC 85 9C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000029C85BE5B90, 16 bytes long.
 Data: <&#248;&#239;&#188;&#133;&#156;           > F8 EF BC 85 9C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000029C85BE0DD0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000029C85BE55A0, 16 bytes long.
 Data: <&#208;&#239;&#188;&#133;&#156;           > D0 EF BC 85 9C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000029C85BCEFD0, 320 bytes long.
 Data: <&#160;U&#190;&#133;&#156;   &#208; &#190;&#133;&#156;   > A0 55 BE 85 9C 02 00 00 D0 0D BE 85 9C 02 00 00 
{273} normal block at 0x0000029C85BE5780, 16 bytes long.
 Data: < g&#190;&#133;&#156;           > 00 67 BE 85 9C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000029C85BE58C0, 16 bytes long.
 Data: <&#216;f&#190;&#133;&#156;           > D8 66 BE 85 9C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000029C85BE13D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000029C85BE5820, 16 bytes long.
 Data: <&#176;f&#190;&#133;&#156;           > B0 66 BE 85 9C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000029C85BE1010, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000029C85BE5960, 16 bytes long.
 Data: <&#248;e&#190;&#133;&#156;           > F8 65 BE 85 9C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000029C85BE6040, 16 bytes long.
 Data: <&#208;e&#190;&#133;&#156;           > D0 65 BE 85 9C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000029C85BE5E60, 16 bytes long.
 Data: <&#168;e&#190;&#133;&#156;           > A8 65 BE 85 9C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000029C85BE5640, 16 bytes long.
 Data: < e&#190;&#133;&#156;           > 80 65 BE 85 9C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000029C85BE6310, 16 bytes long.
 Data: <Xe&#190;&#133;&#156;           > 58 65 BE 85 9C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000029C85BE62C0, 16 bytes long.
 Data: <0e&#190;&#133;&#156;           > 30 65 BE 85 9C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000029C85BE5B40, 16 bytes long.
 Data: <&#176;J&#190;&#133;&#156;           > B0 4A BE 85 9C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000029C85BE4AB0, 40 bytes long.
 Data: <@[&#190;&#133;&#156;   @A &#135;&#156;   > 40 5B BE 85 9C 02 00 00 40 41 88 87 9C 02 00 00 
{259} normal block at 0x0000029C85BE5FF0, 16 bytes long.
 Data: < e&#190;&#133;&#156;           > 10 65 BE 85 9C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000029C85BE5FA0, 16 bytes long.
 Data: <&#232;d&#190;&#133;&#156;           > E8 64 BE 85 9C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000029C85BE0C50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000029C85BE5F50, 16 bytes long.
 Data: <&#192;d&#190;&#133;&#156;           > C0 64 BE 85 9C 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000029C85BE64C0, 992 bytes long.
 Data: <P_&#190;&#133;&#156;   P &#190;&#133;&#156;   > 50 5F BE 85 9C 02 00 00 50 0C BE 85 9C 02 00 00 
{91} normal block at 0x0000029C85BE1370, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000029C85BDD450, 16 bytes long.
 Data: < &#227;&#188;&#133;&#156;           > 80 E3 BC 85 9C 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000029C85BCE380, 40 bytes long.
 Data: <P&#212;&#189;&#133;&#156;   p &#190;&#133;&#156;   > 50 D4 BD 85 9C 02 00 00 70 13 BE 85 9C 02 00 00 
{68} normal block at 0x0000029C85BDDA40, 16 bytes long.
 Data: < &#234;~5&#247;           > 80 EA 7E 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000029C85BDDC20, 16 bytes long.
 Data: <@&#233;~5&#247;           > 40 E9 7E 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000029C85BDD7C0, 16 bytes long.
 Data: <&#248;W{5&#247;           > F8 57 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000029C85BDD220, 16 bytes long.
 Data: <&#216;W{5&#247;           > D8 57 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000029C85BDD360, 16 bytes long.
 Data: <P {5&#247;           > 50 04 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000029C85BDD590, 16 bytes long.
 Data: <0 {5&#247;           > 30 04 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000029C85BDD400, 16 bytes long.
 Data: <&#224; {5&#247;           > E0 02 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000029C85BDD770, 16 bytes long.
 Data: <  {5&#247;           > 10 04 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000029C85BDD8B0, 16 bytes long.
 Data: <p {5&#247;           > 70 04 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000029C85BDCFA0, 16 bytes long.
 Data: < &#192;y5&#247;           > 18 C0 79 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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