Task 38614967

Name JNK1_A10_A09_r0_5-QUICO_ATM_OpenFF_JNK1-5-6-RND6201_1
Workunit 31567238
Created 17 Apr 2026, 14:52:21 UTC
Sent 17 Apr 2026, 14:52:28 UTC
Report deadline 22 Apr 2026, 14:52:28 UTC
Received 17 Apr 2026, 18:12:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 594998
Run time 3 hours 20 min 2 sec
CPU time 3 hours 26 min 33 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,038.61 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 752.72 MB
Peak swap size 13.05 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
09:53:22 (216692): wrapper (7.9.26016): starting
09:53:22 (216692): 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
09:53:23 (216692): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:53:23 (216692): 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 'M:\00_boinc\31416\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 'M:\00_boinc\31416\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
13:11:45 (216692): C:/Windows/system32/cmd.exe exited; CPU time 12393.796875
13:11:45 (216692): called boinc_finish(0)
0 bytes in 0 Free Blocks.
552 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: 361031879 bytes.
Dumping objects ->
{3835626} normal block at 0x0000020DEA8F1360, 48 bytes long.
 Data: <PATH=M:\00_boinc> 50 41 54 48 3D 4D 3A 5C 30 30 5F 62 6F 69 6E 63 
{3835615} normal block at 0x0000020DEAA33B90, 32 bytes long.
 Data: <HOME=M:\00_boinc> 48 4F 4D 45 3D 4D 3A 5C 30 30 5F 62 6F 69 6E 63 
{3835604} normal block at 0x0000020DEAA33C50, 32 bytes long.
 Data: <TMP=M:\00_boinc\> 54 4D 50 3D 4D 3A 5C 30 30 5F 62 6F 69 6E 63 5C 
{3835593} normal block at 0x0000020DEAA34250, 32 bytes long.
 Data: <TEMP=M:\00_boinc> 54 45 4D 50 3D 4D 3A 5C 30 30 5F 62 6F 69 6E 63 
{3835582} normal block at 0x0000020DEA8F1210, 48 bytes long.
 Data: <TMPDIR=M:\00_boi> 54 4D 50 44 49 52 3D 4D 3A 5C 30 30 5F 62 6F 69 
{3835551} normal block at 0x0000020DEA8F0CD0, 48 bytes long.
 Data: <PATH=M:\00_boinc> 50 41 54 48 3D 4D 3A 5C 30 30 5F 62 6F 69 6E 63 
{3835540} normal block at 0x0000020DEAA46A10, 180 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) : {3835537} normal block at 0x0000020DE8C8B090, 8 bytes long.
 Data: <  &#197;&#232;    > 00 00 C5 E8 0D 02 00 00 
{3834754} normal block at 0x0000020DEAA470A0, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833995} normal block at 0x0000020DE8C8A820, 8 bytes long.
 Data: < &#237;&#199;&#232;    > 90 ED C7 E8 0D 02 00 00 
..\zip\boinc_zip.cpp(122) : {329} normal block at 0x0000020DE8C82A10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{314} normal block at 0x0000020DE8C83870, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{313} normal block at 0x0000020DE8C982D0, 16 bytes long.
 Data: <&#168;&#145;&#201;&#232;            > A8 91 C9 E8 0D 02 00 00 00 00 00 00 00 00 00 00 
{312} normal block at 0x0000020DE8C98870, 16 bytes long.
 Data: < &#145;&#201;&#232;            > 80 91 C9 E8 0D 02 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x0000020DE8C91C60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{310} normal block at 0x0000020DE8C986E0, 16 bytes long.
 Data: <X&#145;&#201;&#232;            > 58 91 C9 E8 0D 02 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x0000020DE8C983C0, 16 bytes long.
 Data: <0&#145;&#201;&#232;            > 30 91 C9 E8 0D 02 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x0000020DE8C98280, 16 bytes long.
 Data: < &#145;&#201;&#232;            > 08 91 C9 E8 0D 02 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x0000020DE8C98410, 16 bytes long.
 Data: <&#224; &#201;&#232;            > E0 90 C9 E8 0D 02 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x0000020DE8C93180, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{305} normal block at 0x0000020DE8C98230, 16 bytes long.
 Data: <x &#200;&#232;            > 78 14 C8 E8 0D 02 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000020DE8C91EA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{303} normal block at 0x0000020DE8C98000, 16 bytes long.
 Data: <P &#200;&#232;            > 50 14 C8 E8 0D 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000020DE8C98E10, 16 bytes long.
 Data: <( &#200;&#232;            > 28 14 C8 E8 0D 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000020DE8C97FB0, 16 bytes long.
 Data: <  &#200;&#232;            > 00 14 C8 E8 0D 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000020DE8C97EC0, 16 bytes long.
 Data: <&#216; &#200;&#232;            > D8 13 C8 E8 0D 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000020DE8C98B40, 16 bytes long.
 Data: <&#176; &#200;&#232;            > B0 13 C8 E8 0D 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000020DE8C98DC0, 16 bytes long.
 Data: <  &#200;&#232;            > 88 13 C8 E8 0D 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000020DE8C91F00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{295} normal block at 0x0000020DE8C98960, 16 bytes long.
 Data: <` &#200;&#232;            > 60 13 C8 E8 0D 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020DE8C81360, 320 bytes long.
 Data: <`&#137;&#201;&#232;      &#201;&#232;    > 60 89 C9 E8 0D 02 00 00 00 1F C9 E8 0D 02 00 00 
{293} normal block at 0x0000020DE8C98640, 16 bytes long.
 Data: <&#192; &#201;&#232;            > C0 90 C9 E8 0D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020DE8C981E0, 16 bytes long.
 Data: <  &#201;&#232;            > 98 90 C9 E8 0D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020DE8C91A20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{290} normal block at 0x0000020DE8C98D70, 16 bytes long.
 Data: <p &#201;&#232;            > 70 90 C9 E8 0D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020DE8C919C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{288} normal block at 0x0000020DE8C98550, 16 bytes long.
 Data: <&#184; &#201;&#232;            > B8 8F C9 E8 0D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020DE8C98690, 16 bytes long.
 Data: <  &#201;&#232;            > 90 8F C9 E8 0D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020DE8C98910, 16 bytes long.
 Data: <h &#201;&#232;            > 68 8F C9 E8 0D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020DE8C97F60, 16 bytes long.
 Data: <@ &#201;&#232;            > 40 8F C9 E8 0D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020DE8C985F0, 16 bytes long.
 Data: <  &#201;&#232;            > 18 8F C9 E8 0D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020DE8C98AF0, 16 bytes long.
 Data: <&#240;&#142;&#201;&#232;            > F0 8E C9 E8 0D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020DE8C98500, 16 bytes long.
 Data: < 1&#201;&#232;            > 10 31 C9 E8 0D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020DE8C93110, 40 bytes long.
 Data: < &#133;&#201;&#232;    &#208;  &#234;    > 00 85 C9 E8 0D 02 00 00 D0 0C 8F EA 0D 02 00 00 
{279} normal block at 0x0000020DE8C985A0, 16 bytes long.
 Data: <&#208;&#142;&#201;&#232;            > D0 8E C9 E8 0D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020DE8C987D0, 16 bytes long.
 Data: <&#168;&#142;&#201;&#232;            > A8 8E C9 E8 0D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020DE8C916C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{276} normal block at 0x0000020DE8C98320, 16 bytes long.
 Data: < &#142;&#201;&#232;            > 80 8E C9 E8 0D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020DE8C98E80, 992 bytes long.
 Data: < &#131;&#201;&#232;    &#192; &#201;&#232;    > 20 83 C9 E8 0D 02 00 00 C0 16 C9 E8 0D 02 00 00 
{111} normal block at 0x0000020DE8C918A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{110} normal block at 0x0000020DE8C8A730, 16 bytes long.
 Data: <&#224;.&#201;&#232;            > E0 2E C9 E8 0D 02 00 00 00 00 00 00 00 00 00 00 
{109} normal block at 0x0000020DE8C92EE0, 40 bytes long.
 Data: <0&#167;&#200;&#232;    &#160; &#201;&#232;    > 30 A7 C8 E8 0D 02 00 00 A0 18 C9 E8 0D 02 00 00 
{88} normal block at 0x0000020DE8C8A6E0, 16 bytes long.
 Data: < &#234;&#165; &#246;           > 80 EA A5 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000020DE8C8AA50, 16 bytes long.
 Data: <@&#233;&#165; &#246;           > 40 E9 A5 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000020DE8C8AFF0, 16 bytes long.
 Data: <&#248;W&#162; &#246;           > F8 57 A2 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000020DE8C8AFA0, 16 bytes long.
 Data: <&#216;W&#162; &#246;           > D8 57 A2 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000020DE8C8A4B0, 16 bytes long.
 Data: <P &#162; &#246;           > 50 04 A2 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x0000020DE8C8AF50, 16 bytes long.
 Data: <0 &#162; &#246;           > 30 04 A2 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x0000020DE8C8AF00, 16 bytes long.
 Data: <&#224; &#162; &#246;           > E0 02 A2 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x0000020DE8C8AEB0, 16 bytes long.
 Data: <  &#162; &#246;           > 10 04 A2 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x0000020DE8C8A320, 16 bytes long.
 Data: <p &#162; &#246;           > 70 04 A2 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x0000020DE8C8A2D0, 16 bytes long.
 Data: < &#192;&#160; &#246;           > 18 C0 A0 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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