Task 38629006

Name JNK1_RE_A17_A16_r0_1-QUICO_ATM_OpenFF23_NAGL_JNK1_RE-0-6-RND1867_1
Workunit 31577064
Created 25 Apr 2026, 0:15:57 UTC
Sent 25 Apr 2026, 0:16:02 UTC
Report deadline 30 Apr 2026, 0:16:02 UTC
Received 25 Apr 2026, 7:18:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 644444
Run time 6 hours 58 min 34 sec
CPU time 6 hours 54 min 50 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,854.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 685.88 MB
Peak swap size 5.34 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
02:19:57 (26424): wrapper (7.9.26016): starting
02:19:57 (26424): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A16_0.pdb
QB_A17_A16_0.xml
QB_A17_A16.inpcrd
QB_A17_A16_input.yaml
QB_A17_A16.pdb
QB_A17_A16.prmtop
QB_A17_A16_sys.xml
run.bat
run.sh
02:19:58 (26424): Library/usr/bin/tar.exe exited; CPU time 0.015625
02:19:58 (26424): 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\14\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\14\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
09:18:22 (26424): C:/Windows/system32/cmd.exe exited; CPU time 24890.609375
09:18:22 (26424): 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: 499712015 bytes.
Dumping objects ->
{3835297} normal block at 0x0000013E25AC1100, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835286} normal block at 0x0000013E25AC1410, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x0000013E25AC0CA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835264} normal block at 0x0000013E25AC1640, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x0000013E25AC15D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835222} normal block at 0x0000013E25B78F20, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x0000013E24068D10, 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) : {3835208} normal block at 0x0000013E24010CA0, 8 bytes long.
 Data: <  &#250;#>   > 00 00 FA 23 3E 01 00 00 
{3834581} normal block at 0x0000013E24068010, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833966} normal block at 0x0000013E240111A0, 8 bytes long.
 Data: < ~ #>   > 10 7E FF 23 3E 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000013E23FFDFD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000013E23FF9320, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000013E24011150, 16 bytes long.
 Data: <H  $>           > 48 19 01 24 3E 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000013E24010D40, 16 bytes long.
 Data: <   $>           > 20 19 01 24 3E 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000013E24009F50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000013E24010C50, 16 bytes long.
 Data: <&#248;  $>           > F8 18 01 24 3E 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000013E24010C00, 16 bytes long.
 Data: <&#208;  $>           > D0 18 01 24 3E 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000013E24010CF0, 16 bytes long.
 Data: <&#168;  $>           > A8 18 01 24 3E 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000013E24010BB0, 16 bytes long.
 Data: <   $>           > 80 18 01 24 3E 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000013E2400C5D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000013E24011100, 16 bytes long.
 Data: <H&#192; $>           > 48 C0 00 24 3E 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000013E24009890, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000013E24010890, 16 bytes long.
 Data: < &#192; $>           > 20 C0 00 24 3E 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000013E24011330, 16 bytes long.
 Data: <&#248;&#191; $>           > F8 BF 00 24 3E 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000013E240109D0, 16 bytes long.
 Data: <&#208;&#191; $>           > D0 BF 00 24 3E 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000013E24011290, 16 bytes long.
 Data: <&#168;&#191; $>           > A8 BF 00 24 3E 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000013E240107F0, 16 bytes long.
 Data: < &#191; $>           > 80 BF 00 24 3E 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000013E240110B0, 16 bytes long.
 Data: <X&#191; $>           > 58 BF 00 24 3E 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000013E24009830, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000013E24011010, 16 bytes long.
 Data: <0&#191; $>           > 30 BF 00 24 3E 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000013E2400BF30, 320 bytes long.
 Data: <   $>   0  $>   > 10 10 01 24 3E 01 00 00 30 98 00 24 3E 01 00 00 
{276} normal block at 0x0000013E24010E30, 16 bytes long.
 Data: <`  $>           > 60 18 01 24 3E 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000013E24010AC0, 16 bytes long.
 Data: <8  $>           > 38 18 01 24 3E 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000013E240097D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000013E24010660, 16 bytes long.
 Data: <   $>           > 10 18 01 24 3E 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000013E24009A10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000013E24010A70, 16 bytes long.
 Data: <X  $>           > 58 17 01 24 3E 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000013E24010FC0, 16 bytes long.
 Data: <0  $>           > 30 17 01 24 3E 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000013E24011240, 16 bytes long.
 Data: <   $>           > 08 17 01 24 3E 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000013E24010980, 16 bytes long.
 Data: <&#224;  $>           > E0 16 01 24 3E 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000013E24010B10, 16 bytes long.
 Data: <&#184;  $>           > B8 16 01 24 3E 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000013E24010700, 16 bytes long.
 Data: <   $>           > 90 16 01 24 3E 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000013E24010F70, 16 bytes long.
 Data: <`&#197; $>           > 60 C5 00 24 3E 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000013E2400C560, 40 bytes long.
 Data: <p  $>    &#143;&#183;%>   > 70 0F 01 24 3E 01 00 00 20 8F B7 25 3E 01 00 00 
{262} normal block at 0x0000013E24011560, 16 bytes long.
 Data: <p  $>           > 70 16 01 24 3E 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000013E24010930, 16 bytes long.
 Data: <H  $>           > 48 16 01 24 3E 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000013E24009CB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000013E24010B60, 16 bytes long.
 Data: <   $>           > 20 16 01 24 3E 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000013E24011620, 992 bytes long.
 Data: <`  $>   &#176;&#156; $>   > 60 0B 01 24 3E 01 00 00 B0 9C 00 24 3E 01 00 00 
{94} normal block at 0x0000013E2400A610, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000013E23FFC530, 16 bytes long.
 Data: <&#160;&#195; $>           > A0 C3 00 24 3E 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000013E2400C3A0, 40 bytes long.
 Data: <0&#197; #>    &#166; $>   > 30 C5 FF 23 3E 01 00 00 10 A6 00 24 3E 01 00 00 
{71} normal block at 0x0000013E23FFBF90, 16 bytes long.
 Data: < &#234;&#208;&#173;&#246;           > 80 EA D0 AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000013E23FFC3F0, 16 bytes long.
 Data: <@&#233;&#208;&#173;&#246;           > 40 E9 D0 AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000013E23FFBF40, 16 bytes long.
 Data: <&#248;W&#205;&#173;&#246;           > F8 57 CD AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000013E23FFCB20, 16 bytes long.
 Data: <&#216;W&#205;&#173;&#246;           > D8 57 CD AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000013E23FFC3A0, 16 bytes long.
 Data: <P &#205;&#173;&#246;           > 50 04 CD AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000013E23FFC350, 16 bytes long.
 Data: <0 &#205;&#173;&#246;           > 30 04 CD AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000013E23FFC030, 16 bytes long.
 Data: <&#224; &#205;&#173;&#246;           > E0 02 CD AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000013E23FFBEF0, 16 bytes long.
 Data: <  &#205;&#173;&#246;           > 10 04 CD AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000013E23FFC7B0, 16 bytes long.
 Data: <p &#205;&#173;&#246;           > 70 04 CD AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000013E23FFBEA0, 16 bytes long.
 Data: < &#192;&#203;&#173;&#246;           > 18 C0 CB AD F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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