Task 38606320

Name JNK1_A14_A05_r0_2-QUICO_ATM_OpenFF_JNK1-0-6-RND4584_0
Workunit 31560118
Created 14 Apr 2026, 7:57:30 UTC
Sent 14 Apr 2026, 7:57:41 UTC
Report deadline 19 Apr 2026, 7:57:41 UTC
Received 14 Apr 2026, 16:29:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 557874
Run time 7 hours 13 min 20 sec
CPU time 7 hours 5 min 24 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,157.21 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 556.73 MB
Peak swap size 3.71 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
04:06:53 (72396): wrapper (7.9.26016): starting
04:06:53 (72396): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A05_0.pdb
QB_A14_A05_0.xml
QB_A14_A05.inpcrd
QB_A14_A05_input.yaml
QB_A14_A05.pdb
QB_A14_A05.prmtop
QB_A14_A05_sys.xml
run.bat
run.sh
04:07:08 (72396): Library/usr/bin/tar.exe exited; CPU time 0.093750
04:07:08 (72396): 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
11:26:53 (72396): C:/Windows/system32/cmd.exe exited; CPU time 25524.796875
11:26:53 (72396): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 467445162 bytes.
Dumping objects ->
{3835381} normal block at 0x000001A9BAB41100, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835370} normal block at 0x000001A9BAB40A00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835359} normal block at 0x000001A9BAB41250, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835348} normal block at 0x000001A9BAB40CA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835337} normal block at 0x000001A9BAB41090, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835306} normal block at 0x000001A9BACD48B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835295} normal block at 0x000001A9BACED2D0, 85 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) : {3835292} normal block at 0x000001A9B9067B80, 8 bytes long.
 Data: <  &#181;&#186;&#169;   > 00 00 B5 BA A9 01 00 00 
{3834626} normal block at 0x000001A9BACEC470, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833989} normal block at 0x000001A9B90684E0, 8 bytes long.
 Data: <&#160;=&#214;&#186;&#169;   > A0 3D D6 BA A9 01 00 00 
..\zip\boinc_zip.cpp(122) : {326} normal block at 0x000001A9B9071950, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x000001A9B9073720, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{310} normal block at 0x000001A9B90732A0, 16 bytes long.
 Data: <8O &#185;&#169;           > 38 4F 07 B9 A9 01 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x000001A9B90728F0, 16 bytes long.
 Data: < O &#185;&#169;           > 10 4F 07 B9 A9 01 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x000001A9B906C320, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{307} normal block at 0x000001A9B9073610, 16 bytes long.
 Data: <&#232;N &#185;&#169;           > E8 4E 07 B9 A9 01 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x000001A9B9073200, 16 bytes long.
 Data: <&#192;N &#185;&#169;           > C0 4E 07 B9 A9 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000001A9B9072A30, 16 bytes long.
 Data: < N &#185;&#169;           > 98 4E 07 B9 A9 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001A9B90731B0, 16 bytes long.
 Data: <pN &#185;&#169;           > 70 4E 07 B9 A9 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001A9B906D790, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{302} normal block at 0x000001A9B9073160, 16 bytes long.
 Data: <H&#236; &#185;&#169;           > 48 EC 06 B9 A9 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001A9B906CE00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{300} normal block at 0x000001A9B9073110, 16 bytes long.
 Data: < &#236; &#185;&#169;           > 20 EC 06 B9 A9 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001A9B9072F30, 16 bytes long.
 Data: <&#248;&#235; &#185;&#169;           > F8 EB 06 B9 A9 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001A9B90735C0, 16 bytes long.
 Data: <&#208;&#235; &#185;&#169;           > D0 EB 06 B9 A9 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001A9B90728A0, 16 bytes long.
 Data: <&#168;&#235; &#185;&#169;           > A8 EB 06 B9 A9 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A9B9072DF0, 16 bytes long.
 Data: < &#235; &#185;&#169;           > 80 EB 06 B9 A9 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A9B9073480, 16 bytes long.
 Data: <X&#235; &#185;&#169;           > 58 EB 06 B9 A9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A9B906C620, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{292} normal block at 0x000001A9B9072850, 16 bytes long.
 Data: <0&#235; &#185;&#169;           > 30 EB 06 B9 A9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A9B906EB30, 320 bytes long.
 Data: <P( &#185;&#169;    &#198; &#185;&#169;   > 50 28 07 B9 A9 01 00 00 20 C6 06 B9 A9 01 00 00 
{290} normal block at 0x000001A9B9073430, 16 bytes long.
 Data: <PN &#185;&#169;           > 50 4E 07 B9 A9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A9B90736B0, 16 bytes long.
 Data: <(N &#185;&#169;           > 28 4E 07 B9 A9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A9B906CF80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{287} normal block at 0x000001A9B9072E40, 16 bytes long.
 Data: < N &#185;&#169;           > 00 4E 07 B9 A9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A9B906D220, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{285} normal block at 0x000001A9B9073250, 16 bytes long.
 Data: <HM &#185;&#169;           > 48 4D 07 B9 A9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A9B9072DA0, 16 bytes long.
 Data: < M &#185;&#169;           > 20 4D 07 B9 A9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A9B9073390, 16 bytes long.
 Data: <&#248;L &#185;&#169;           > F8 4C 07 B9 A9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A9B9072D50, 16 bytes long.
 Data: <&#208;L &#185;&#169;           > D0 4C 07 B9 A9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A9B9072C60, 16 bytes long.
 Data: <&#168;L &#185;&#169;           > A8 4C 07 B9 A9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A9B9072B70, 16 bytes long.
 Data: < L &#185;&#169;           > 80 4C 07 B9 A9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A9B9073070, 16 bytes long.
 Data: <&#160;&#211; &#185;&#169;           > A0 D3 06 B9 A9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A9B906D3A0, 40 bytes long.
 Data: <p0 &#185;&#169;   &#176;H&#205;&#186;&#169;   > 70 30 07 B9 A9 01 00 00 B0 48 CD BA A9 01 00 00 
{276} normal block at 0x000001A9B9073340, 16 bytes long.
 Data: <`L &#185;&#169;           > 60 4C 07 B9 A9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A9B9072EE0, 16 bytes long.
 Data: <8L &#185;&#169;           > 38 4C 07 B9 A9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A9B906C440, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{273} normal block at 0x000001A9B9072E90, 16 bytes long.
 Data: < L &#185;&#169;           > 10 4C 07 B9 A9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A9B9074C10, 992 bytes long.
 Data: < . &#185;&#169;   @&#196; &#185;&#169;   > 90 2E 07 B9 A9 01 00 00 40 C4 06 B9 A9 01 00 00 
{108} normal block at 0x000001A9B906CEC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{107} normal block at 0x000001A9B9067A90, 16 bytes long.
 Data: < &#215; &#185;&#169;           > 20 D7 06 B9 A9 01 00 00 00 00 00 00 00 00 00 00 
{106} normal block at 0x000001A9B906D720, 40 bytes long.
 Data: < z &#185;&#169;   &#192;&#206; &#185;&#169;   > 90 7A 06 B9 A9 01 00 00 C0 CE 06 B9 A9 01 00 00 
{85} normal block at 0x000001A9B9067B30, 16 bytes long.
 Data: < &#234;n&#168;&#246;           > 80 EA 6E A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001A9B9068300, 16 bytes long.
 Data: <@&#233;n&#168;&#246;           > 40 E9 6E A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000001A9B9067D10, 16 bytes long.
 Data: <&#248;Wk&#168;&#246;           > F8 57 6B A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000001A9B90676D0, 16 bytes long.
 Data: <&#216;Wk&#168;&#246;           > D8 57 6B A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000001A9B9067CC0, 16 bytes long.
 Data: <P k&#168;&#246;           > 50 04 6B A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000001A9B90681C0, 16 bytes long.
 Data: <0 k&#168;&#246;           > 30 04 6B A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000001A9B9067720, 16 bytes long.
 Data: <&#224; k&#168;&#246;           > E0 02 6B A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000001A9B90679F0, 16 bytes long.
 Data: <  k&#168;&#246;           > 10 04 6B A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001A9B9067C20, 16 bytes long.
 Data: <p k&#168;&#246;           > 70 04 6B A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001A9B9068170, 16 bytes long.
 Data: < &#192;i&#168;&#246;           > 18 C0 69 A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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