Task 38609742

Name JNK1_A19_A14_r0_4-QUICO_ATM_OpenFF_JNK1-2-6-RND2090_0
Workunit 31562747
Created 15 Apr 2026, 2:36:05 UTC
Sent 15 Apr 2026, 2:36:06 UTC
Report deadline 20 Apr 2026, 2:36:06 UTC
Received 15 Apr 2026, 9:47:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 640660
Run time 4 hours 4 min 2 sec
CPU time 4 hours 4 min 2 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,588.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 698.84 MB
Peak swap size 10.01 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
07:47:05 (26036): wrapper (7.9.26016): starting
07:47:05 (26036): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A14_0.pdb
QB_A19_A14_0.xml
QB_A19_A14.inpcrd
QB_A19_A14_input.yaml
QB_A19_A14.pdb
QB_A19_A14.prmtop
QB_A19_A14_sys.xml
run.bat
run.sh
07:47:06 (26036): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:47:06 (26036): 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
11:46:05 (26036): C:/Windows/system32/cmd.exe exited; CPU time 14642.593750
11:46:05 (26036): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 252052339 bytes.
Dumping objects ->
{3835196} normal block at 0x000002BA1D6FDD20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835185} normal block at 0x000002BA1D6FDF50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835174} normal block at 0x000002BA1B9851E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835163} normal block at 0x000002BA1B985870, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835152} normal block at 0x000002BA1B985800, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835121} normal block at 0x000002BA1D74C1B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835108} normal block at 0x000002BA1B97DFC0, 8 bytes long.
 Data: <  &#227; &#186;   > 00 00 E3 1B BA 02 00 00 
{3833961} normal block at 0x000002BA1B97DE30, 8 bytes long.
 Data: <&#208;&#211;&#150; &#186;   > D0 D3 96 1B BA 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002BA1B972810, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002BA1B9714E0, 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 0x000002BA1B986BE0, 16 bytes long.
 Data: <hp  &#186;           > 68 70 98 1B BA 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002BA1B986B90, 16 bytes long.
 Data: <@p  &#186;           > 40 70 98 1B BA 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002BA1B9805E0, 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 0x000002BA1B986CD0, 16 bytes long.
 Data: < p  &#186;           > 18 70 98 1B BA 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002BA1B9863C0, 16 bytes long.
 Data: <&#240;o  &#186;           > F0 6F 98 1B BA 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002BA1B986730, 16 bytes long.
 Data: <&#200;o  &#186;           > C8 6F 98 1B BA 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002BA1B9869B0, 16 bytes long.
 Data: <&#160;o  &#186;           > A0 6F 98 1B BA 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002BA1B985410, 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 0x000002BA1B986050, 16 bytes long.
 Data: <    &#186;           > 98 12 98 1B BA 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002BA1B97FAA0, 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 0x000002BA1B986A00, 16 bytes long.
 Data: <p   &#186;           > 70 12 98 1B BA 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002BA1B986320, 16 bytes long.
 Data: <H   &#186;           > 48 12 98 1B BA 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002BA1B986AA0, 16 bytes long.
 Data: <    &#186;           > 20 12 98 1B BA 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002BA1B986960, 16 bytes long.
 Data: <&#248;   &#186;           > F8 11 98 1B BA 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002BA1B986B40, 16 bytes long.
 Data: <&#208;   &#186;           > D0 11 98 1B BA 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002BA1B986910, 16 bytes long.
 Data: <&#168;   &#186;           > A8 11 98 1B BA 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002BA1B980340, 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 0x000002BA1B9860A0, 16 bytes long.
 Data: <    &#186;           > 80 11 98 1B BA 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002BA1B981180, 320 bytes long.
 Data: <&#160;`  &#186;   @   &#186;   > A0 60 98 1B BA 02 00 00 40 03 98 1B BA 02 00 00 
{276} normal block at 0x000002BA1B9868C0, 16 bytes long.
 Data: < o  &#186;           > 80 6F 98 1B BA 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002BA1B986000, 16 bytes long.
 Data: <Xo  &#186;           > 58 6F 98 1B BA 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002BA1B980760, 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 0x000002BA1B9865A0, 16 bytes long.
 Data: <0o  &#186;           > 30 6F 98 1B BA 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002BA1B9804C0, 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 0x000002BA1B986280, 16 bytes long.
 Data: <xn  &#186;           > 78 6E 98 1B BA 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002BA1B986550, 16 bytes long.
 Data: <Pn  &#186;           > 50 6E 98 1B BA 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002BA1B985FB0, 16 bytes long.
 Data: <(n  &#186;           > 28 6E 98 1B BA 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002BA1B986460, 16 bytes long.
 Data: < n  &#186;           > 00 6E 98 1B BA 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002BA1B986AF0, 16 bytes long.
 Data: <&#216;m  &#186;           > D8 6D 98 1B BA 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002BA1B9866E0, 16 bytes long.
 Data: <&#176;m  &#186;           > B0 6D 98 1B BA 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002BA1B986370, 16 bytes long.
 Data: <0S  &#186;           > 30 53 98 1B BA 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002BA1B985330, 40 bytes long.
 Data: <pc  &#186;   &#176;&#193;t &#186;   > 70 63 98 1B BA 02 00 00 B0 C1 74 1D BA 02 00 00 
{262} normal block at 0x000002BA1B9865F0, 16 bytes long.
 Data: < m  &#186;           > 90 6D 98 1B BA 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002BA1B986820, 16 bytes long.
 Data: <hm  &#186;           > 68 6D 98 1B BA 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002BA1B97F920, 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 0x000002BA1B9862D0, 16 bytes long.
 Data: <@m  &#186;           > 40 6D 98 1B BA 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002BA1B986D40, 992 bytes long.
 Data: <&#208;b  &#186;    &#249;&#151; &#186;   > D0 62 98 1B BA 02 00 00 20 F9 97 1B BA 02 00 00 
{94} normal block at 0x000002BA1B980520, 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 0x000002BA1B97DDE0, 16 bytes long.
 Data: < &#232;&#150; &#186;           > 00 E8 96 1B BA 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002BA1B96E800, 40 bytes long.
 Data: <&#224;&#221;&#151; &#186;       &#186;   > E0 DD 97 1B BA 02 00 00 20 05 98 1B BA 02 00 00 
{71} normal block at 0x000002BA1B97D8E0, 16 bytes long.
 Data: < &#234;&#196;T&#247;           > 80 EA C4 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002BA1B97E290, 16 bytes long.
 Data: <@&#233;&#196;T&#247;           > 40 E9 C4 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002BA1B97DCA0, 16 bytes long.
 Data: <&#248;W&#193;T&#247;           > F8 57 C1 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002BA1B97DC50, 16 bytes long.
 Data: <&#216;W&#193;T&#247;           > D8 57 C1 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002BA1B97D890, 16 bytes long.
 Data: <P &#193;T&#247;           > 50 04 C1 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002BA1B97E0B0, 16 bytes long.
 Data: <0 &#193;T&#247;           > 30 04 C1 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002BA1B97D7A0, 16 bytes long.
 Data: <&#224; &#193;T&#247;           > E0 02 C1 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002BA1B97D700, 16 bytes long.
 Data: <  &#193;T&#247;           > 10 04 C1 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002BA1B97D930, 16 bytes long.
 Data: <p &#193;T&#247;           > 70 04 C1 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002BA1B97D840, 16 bytes long.
 Data: < &#192;&#191;T&#247;           > 18 C0 BF 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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