Task 38613936

Name JNK1_A10_A09_r0_2-QUICO_ATM_OpenFF_JNK1-2-6-RND2670_0
Workunit 31566348
Created 17 Apr 2026, 4:51:16 UTC
Sent 17 Apr 2026, 4:51:19 UTC
Report deadline 22 Apr 2026, 4:51:19 UTC
Received 17 Apr 2026, 9:29:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618813
Run time 4 hours 37 min 22 sec
CPU time 4 hours 37 min 22 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 86,024.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 713.63 MB
Peak swap size 13.16 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
00:54:40 (45700): wrapper (7.9.26016): starting
00:54:40 (45700): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A09_0.pdb
QB_A10_A09_0.xml
QB_A10_A09.inpcrd
QB_A10_A09_input.yaml
QB_A10_A09.pdb
QB_A10_A09.prmtop
QB_A10_A09_sys.xml
run.bat
run.sh
00:54:41 (45700): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:54:41 (45700): 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\0\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\0\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
05:29:23 (45700): C:/Windows/system32/cmd.exe exited; CPU time 16642.671875
05:29:23 (45700): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 480765919 bytes.
Dumping objects ->
{3835426} normal block at 0x000001DA586C0DF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835415} normal block at 0x000001DA586C1020, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835404} normal block at 0x000001DA586C0840, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835393} normal block at 0x000001DA586C07D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835382} normal block at 0x000001DA586C1560, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835351} normal block at 0x000001DA56AE2A00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835340} normal block at 0x000001DA56B16D20, 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) : {3835337} normal block at 0x000001DA56AAD990, 8 bytes long.
 Data: <  RX&#218;   > 00 00 52 58 DA 01 00 00 
{3834683} normal block at 0x000001DA56B16C50, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834035} normal block at 0x000001DA56AAE070, 8 bytes long.
 Data: <pZ&#174;V&#218;   > 70 5A AE 56 DA 01 00 00 
..\zip\boinc_zip.cpp(122) : {349} normal block at 0x000001DA56AA9130, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{334} normal block at 0x000001DA56AA6020, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{333} normal block at 0x000001DA56ABDA20, 16 bytes long.
 Data: <&#168;&#237;&#171;V&#218;           > A8 ED AB 56 DA 01 00 00 00 00 00 00 00 00 00 00 
{332} normal block at 0x000001DA56ABDA70, 16 bytes long.
 Data: < &#237;&#171;V&#218;           > 80 ED AB 56 DA 01 00 00 00 00 00 00 00 00 00 00 
{331} normal block at 0x000001DA56AB8A50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{330} normal block at 0x000001DA56ABE600, 16 bytes long.
 Data: <X&#237;&#171;V&#218;           > 58 ED AB 56 DA 01 00 00 00 00 00 00 00 00 00 00 
{329} normal block at 0x000001DA56ABDCF0, 16 bytes long.
 Data: <0&#237;&#171;V&#218;           > 30 ED AB 56 DA 01 00 00 00 00 00 00 00 00 00 00 
{328} normal block at 0x000001DA56ABE420, 16 bytes long.
 Data: < &#237;&#171;V&#218;           > 08 ED AB 56 DA 01 00 00 00 00 00 00 00 00 00 00 
{327} normal block at 0x000001DA56ABDB10, 16 bytes long.
 Data: <&#224;&#236;&#171;V&#218;           > E0 EC AB 56 DA 01 00 00 00 00 00 00 00 00 00 00 
{326} normal block at 0x000001DA56AB7500, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{325} normal block at 0x000001DA56ABE3D0, 16 bytes long.
 Data: < t&#170;V&#218;           > 08 74 AA 56 DA 01 00 00 00 00 00 00 00 00 00 00 
{324} normal block at 0x000001DA56AB81B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{323} normal block at 0x000001DA56ABE470, 16 bytes long.
 Data: <&#224;s&#170;V&#218;           > E0 73 AA 56 DA 01 00 00 00 00 00 00 00 00 00 00 
{321} normal block at 0x000001DA56ABE740, 16 bytes long.
 Data: <&#184;s&#170;V&#218;           > B8 73 AA 56 DA 01 00 00 00 00 00 00 00 00 00 00 
{320} normal block at 0x000001DA56ABD9D0, 16 bytes long.
 Data: < s&#170;V&#218;           > 90 73 AA 56 DA 01 00 00 00 00 00 00 00 00 00 00 
{319} normal block at 0x000001DA56ABDC50, 16 bytes long.
 Data: <hs&#170;V&#218;           > 68 73 AA 56 DA 01 00 00 00 00 00 00 00 00 00 00 
{318} normal block at 0x000001DA56ABE330, 16 bytes long.
 Data: <@s&#170;V&#218;           > 40 73 AA 56 DA 01 00 00 00 00 00 00 00 00 00 00 
{317} normal block at 0x000001DA56ABE6F0, 16 bytes long.
 Data: < s&#170;V&#218;           > 18 73 AA 56 DA 01 00 00 00 00 00 00 00 00 00 00 
{316} normal block at 0x000001DA56AB8630, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{315} normal block at 0x000001DA56ABE1F0, 16 bytes long.
 Data: <&#240;r&#170;V&#218;           > F0 72 AA 56 DA 01 00 00 00 00 00 00 00 00 00 00 
{314} normal block at 0x000001DA56AA72F0, 320 bytes long.
 Data: <&#240;&#225;&#171;V&#218;   0&#134;&#171;V&#218;   > F0 E1 AB 56 DA 01 00 00 30 86 AB 56 DA 01 00 00 
{313} normal block at 0x000001DA56ABE1A0, 16 bytes long.
 Data: <&#192;&#236;&#171;V&#218;           > C0 EC AB 56 DA 01 00 00 00 00 00 00 00 00 00 00 
{312} normal block at 0x000001DA56ABE290, 16 bytes long.
 Data: < &#236;&#171;V&#218;           > 98 EC AB 56 DA 01 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x000001DA56AB7DF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{310} normal block at 0x000001DA56ABE510, 16 bytes long.
 Data: <p&#236;&#171;V&#218;           > 70 EC AB 56 DA 01 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x000001DA56AB8810, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{308} normal block at 0x000001DA56ABE2E0, 16 bytes long.
 Data: <&#184;&#235;&#171;V&#218;           > B8 EB AB 56 DA 01 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000001DA56ABE5B0, 16 bytes long.
 Data: < &#235;&#171;V&#218;           > 90 EB AB 56 DA 01 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x000001DA56ABE150, 16 bytes long.
 Data: <h&#235;&#171;V&#218;           > 68 EB AB 56 DA 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000001DA56ABDFC0, 16 bytes long.
 Data: <@&#235;&#171;V&#218;           > 40 EB AB 56 DA 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001DA56ABDF70, 16 bytes long.
 Data: < &#235;&#171;V&#218;           > 18 EB AB 56 DA 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001DA56ABE7E0, 16 bytes long.
 Data: <&#240;&#234;&#171;V&#218;           > F0 EA AB 56 DA 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001DA56ABE0B0, 16 bytes long.
 Data: <&#224;u&#171;V&#218;           > E0 75 AB 56 DA 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001DA56AB75E0, 40 bytes long.
 Data: <&#176;&#224;&#171;V&#218;    *&#174;V&#218;   > B0 E0 AB 56 DA 01 00 00 00 2A AE 56 DA 01 00 00 
{299} normal block at 0x000001DA56ABDDE0, 16 bytes long.
 Data: <&#208;&#234;&#171;V&#218;           > D0 EA AB 56 DA 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001DA56ABE4C0, 16 bytes long.
 Data: <&#168;&#234;&#171;V&#218;           > A8 EA AB 56 DA 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001DA56AB8330, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{296} normal block at 0x000001DA56ABE060, 16 bytes long.
 Data: < &#234;&#171;V&#218;           > 80 EA AB 56 DA 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001DA56ABEA80, 992 bytes long.
 Data: <`&#224;&#171;V&#218;   0&#131;&#171;V&#218;   > 60 E0 AB 56 DA 01 00 00 30 83 AB 56 DA 01 00 00 
{131} normal block at 0x000001DA56AB8570, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{130} normal block at 0x000001DA56AAE0C0, 16 bytes long.
 Data: < x&#171;V&#218;           > 80 78 AB 56 DA 01 00 00 00 00 00 00 00 00 00 00 
{129} normal block at 0x000001DA56AB7880, 40 bytes long.
 Data: <&#192;&#224;&#170;V&#218;   p&#133;&#171;V&#218;   > C0 E0 AA 56 DA 01 00 00 70 85 AB 56 DA 01 00 00 
{108} normal block at 0x000001DA56AAD620, 16 bytes long.
 Data: < &#234;&#133;&#171;&#246;           > 80 EA 85 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{107} normal block at 0x000001DA56AADF30, 16 bytes long.
 Data: <@&#233;&#133;&#171;&#246;           > 40 E9 85 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{106} normal block at 0x000001DA56AAE4D0, 16 bytes long.
 Data: <&#248;W&#130;&#171;&#246;           > F8 57 82 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{105} normal block at 0x000001DA56AADC60, 16 bytes long.
 Data: <&#216;W&#130;&#171;&#246;           > D8 57 82 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{104} normal block at 0x000001DA56AAE1B0, 16 bytes long.
 Data: <P &#130;&#171;&#246;           > 50 04 82 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{103} normal block at 0x000001DA56AAD940, 16 bytes long.
 Data: <0 &#130;&#171;&#246;           > 30 04 82 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{102} normal block at 0x000001DA56AAE250, 16 bytes long.
 Data: <&#224; &#130;&#171;&#246;           > E0 02 82 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{101} normal block at 0x000001DA56AAE480, 16 bytes long.
 Data: <  &#130;&#171;&#246;           > 10 04 82 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{100} normal block at 0x000001DA56AADE40, 16 bytes long.
 Data: <p &#130;&#171;&#246;           > 70 04 82 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x000001DA56AAE200, 16 bytes long.
 Data: < &#192; &#171;&#246;           > 18 C0 80 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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