Task 38613239

Name JNK1_A17_A21_r0_5-QUICO_ATM_OpenFF_JNK1-4-6-RND8690_0
Workunit 31565756
Created 16 Apr 2026, 17:34:46 UTC
Sent 16 Apr 2026, 17:34:51 UTC
Report deadline 21 Apr 2026, 17:34:51 UTC
Received 16 Apr 2026, 20:37:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 645105
Run time 3 hours 2 min 52 sec
CPU time 3 hours 4 min 31 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,616.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 767.43 MB
Peak swap size 8.55 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
02:35:55 (12352): wrapper (7.9.26016): starting
02:35:55 (12352): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A21_0.pdb
QB_A17_A21_0.xml
QB_A17_A21.inpcrd
QB_A17_A21_input.yaml
QB_A17_A21.pdb
QB_A17_A21.prmtop
QB_A17_A21_sys.xml
run.bat
run.sh
02:35:56 (12352): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:35:56 (12352): 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
05:36:20 (12352): C:/Windows/system32/cmd.exe exited; CPU time 11071.671875
05:36:20 (12352): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 211499751 bytes.
Dumping objects ->
{3835599} normal block at 0x000002252AFCD140, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835588} normal block at 0x0000022528F55370, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835577} normal block at 0x0000022528F54F80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835566} normal block at 0x0000022528F55220, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x0000022528F54E30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835524} normal block at 0x000002252B014D40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835513} normal block at 0x000002252B02E660, 102 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) : {3835510} normal block at 0x0000022528F4D440, 8 bytes long.
 Data: <   (%   > 00 00 F2 28 25 02 00 00 
{3834778} normal block at 0x000002252B02E870, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834065} normal block at 0x0000022528F4E2F0, 8 bytes long.
 Data: <&#192;I +%   > C0 49 07 2B 25 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000022528F415B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000022528F429D0, 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 0x0000022528F56040, 16 bytes long.
 Data: <Hl (%           > 48 6C F5 28 25 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000022528F56630, 16 bytes long.
 Data: < l (%           > 20 6C F5 28 25 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000022528F50170, 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 0x0000022528F55B90, 16 bytes long.
 Data: < k (%           > F8 6B F5 28 25 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022528F55DC0, 16 bytes long.
 Data: <&#208;k (%           > D0 6B F5 28 25 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022528F568B0, 16 bytes long.
 Data: <&#168;k (%           > A8 6B F5 28 25 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022528F56590, 16 bytes long.
 Data: < k (%           > 80 6B F5 28 25 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022528F553E0, 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 0x0000022528F56860, 16 bytes long.
 Data: <8  (%           > 38 F5 F3 28 25 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022528F4F930, 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 0x0000022528F55CD0, 16 bytes long.
 Data: <   (%           > 10 F5 F3 28 25 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022528F55F50, 16 bytes long.
 Data: <   (%           > E8 F4 F3 28 25 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022528F56540, 16 bytes long.
 Data: <&#192;  (%           > C0 F4 F3 28 25 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022528F56270, 16 bytes long.
 Data: <   (%           > 98 F4 F3 28 25 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022528F56810, 16 bytes long.
 Data: <p  (%           > 70 F4 F3 28 25 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022528F567C0, 16 bytes long.
 Data: <H  (%           > 48 F4 F3 28 25 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022528F4F6F0, 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 0x0000022528F56770, 16 bytes long.
 Data: <   (%           > 20 F4 F3 28 25 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022528F3F420, 320 bytes long.
 Data: <pg (%      (%   > 70 67 F5 28 25 02 00 00 F0 F6 F4 28 25 02 00 00 
{278} normal block at 0x0000022528F55FF0, 16 bytes long.
 Data: <`k (%           > 60 6B F5 28 25 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022528F56310, 16 bytes long.
 Data: <8k (%           > 38 6B F5 28 25 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022528F50110, 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 0x0000022528F56720, 16 bytes long.
 Data: < k (%           > 10 6B F5 28 25 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022528F4FDB0, 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 0x0000022528F55AA0, 16 bytes long.
 Data: <Xj (%           > 58 6A F5 28 25 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022528F55FA0, 16 bytes long.
 Data: <0j (%           > 30 6A F5 28 25 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022528F564F0, 16 bytes long.
 Data: < j (%           > 08 6A F5 28 25 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022528F565E0, 16 bytes long.
 Data: < i (%           > E0 69 F5 28 25 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022528F56220, 16 bytes long.
 Data: <&#184;i (%           > B8 69 F5 28 25 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022528F55E10, 16 bytes long.
 Data: < i (%           > 90 69 F5 28 25 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022528F564A0, 16 bytes long.
 Data: < S (%           > 00 53 F5 28 25 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022528F55300, 40 bytes long.
 Data: < d (%   @M +%   > A0 64 F5 28 25 02 00 00 40 4D 01 2B 25 02 00 00 
{264} normal block at 0x0000022528F56450, 16 bytes long.
 Data: <pi (%           > 70 69 F5 28 25 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022528F56180, 16 bytes long.
 Data: <Hi (%           > 48 69 F5 28 25 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022528F503B0, 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 0x0000022528F563B0, 16 bytes long.
 Data: < i (%           > 20 69 F5 28 25 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022528F56920, 992 bytes long.
 Data: <&#176;c (%   &#176;  (%   > B0 63 F5 28 25 02 00 00 B0 03 F5 28 25 02 00 00 
{96} normal block at 0x0000022528F4FB10, 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 0x0000022528F4DE90, 16 bytes long.
 Data: <&#176;&#213; (%           > B0 D5 F3 28 25 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000022528F3D5B0, 40 bytes long.
 Data: < &#222; (%      (%   > 90 DE F4 28 25 02 00 00 10 FB F4 28 25 02 00 00 
{71} normal block at 0x0000022528F4DD50, 16 bytes long.
 Data: <  &#192;\            > 80 EA C0 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000022528F4DDA0, 16 bytes long.
 Data: <@ &#192;\            > 40 E9 C0 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022528F4D3F0, 16 bytes long.
 Data: < W&#189;\            > F8 57 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022528F4DD00, 16 bytes long.
 Data: <&#216;W&#189;\            > D8 57 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022528F4E200, 16 bytes long.
 Data: <P &#189;\            > 50 04 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022528F4DEE0, 16 bytes long.
 Data: <0 &#189;\            > 30 04 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022528F4D990, 16 bytes long.
 Data: <  &#189;\            > E0 02 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022528F4DB70, 16 bytes long.
 Data: <  &#189;\            > 10 04 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022528F4E2A0, 16 bytes long.
 Data: <p &#189;\            > 70 04 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022528F4D620, 16 bytes long.
 Data: < &#192;&#187;\            > 18 C0 BB 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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