Task 38613542

Name JNK1_A02_A07_r0_5-QUICO_ATM_OpenFF_JNK1-2-6-RND3503_0
Workunit 31566006
Created 16 Apr 2026, 21:35:27 UTC
Sent 16 Apr 2026, 21:35:39 UTC
Report deadline 21 Apr 2026, 21:35:39 UTC
Received 17 Apr 2026, 4:53:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648432
Run time 4 hours 36 min 25 sec
CPU time 4 hours 36 min 3 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,936.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 667.76 MB
Peak swap size 6.84 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
19:17:17 (36980): wrapper (7.9.26016): starting
19:17:17 (36980): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A07_0.pdb
QB_A02_A07_0.xml
QB_A02_A07.inpcrd
QB_A02_A07_input.yaml
QB_A02_A07.pdb
QB_A02_A07.prmtop
QB_A02_A07_sys.xml
run.bat
run.sh
19:17:18 (36980): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:17:18 (36980): 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
23:53:03 (36980): C:/Windows/system32/cmd.exe exited; CPU time 16563.296875
23:53:03 (36980): 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: 318376551 bytes.
Dumping objects ->
{3835570} normal block at 0x000001DC45161330, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835559} normal block at 0x000001DC45161090, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835548} normal block at 0x000001DC45161250, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835537} normal block at 0x000001DC451612C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835526} normal block at 0x000001DC45161020, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835495} normal block at 0x000001DC45256290, 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) : {3835482} normal block at 0x000001DC435DB580, 8 bytes long.
 Data: <  &#167;C&#220;   > 00 00 A7 43 DC 01 00 00 
{3833973} normal block at 0x000001DC435DC110, 8 bytes long.
 Data: <P&#227;\C&#220;   > 50 E3 5C 43 DC 01 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001DC435D14C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001DC435D32E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x000001DC435E7CB0, 16 bytes long.
 Data: <X+^C&#220;           > 58 2B 5E 43 DC 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001DC435E7710, 16 bytes long.
 Data: <0+^C&#220;           > 30 2B 5E 43 DC 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001DC435E14D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x000001DC435E7760, 16 bytes long.
 Data: < +^C&#220;           > 08 2B 5E 43 DC 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001DC435E7C60, 16 bytes long.
 Data: <&#224;*^C&#220;           > E0 2A 5E 43 DC 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001DC435E7C10, 16 bytes long.
 Data: <&#184;*^C&#220;           > B8 2A 5E 43 DC 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001DC435E7B20, 16 bytes long.
 Data: < *^C&#220;           > 90 2A 5E 43 DC 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001DC435E3230, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x000001DC435E7350, 16 bytes long.
 Data: <h ]C&#220;           > 68 0A 5D 43 DC 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001DC435E11D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x000001DC435E7210, 16 bytes long.
 Data: <@ ]C&#220;           > 40 0A 5D 43 DC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DC435E7300, 16 bytes long.
 Data: <  ]C&#220;           > 18 0A 5D 43 DC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DC435E7170, 16 bytes long.
 Data: <&#240;	]C&#220;           > F0 09 5D 43 DC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DC435E72B0, 16 bytes long.
 Data: <&#200;	]C&#220;           > C8 09 5D 43 DC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DC435E7990, 16 bytes long.
 Data: <&#160;	]C&#220;           > A0 09 5D 43 DC 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001DC435E7120, 16 bytes long.
 Data: <x	]C&#220;           > 78 09 5D 43 DC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DC435E1890, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x000001DC435E7940, 16 bytes long.
 Data: <P	]C&#220;           > 50 09 5D 43 DC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DC435D0950, 320 bytes long.
 Data: <@y^C&#220;     ^C&#220;   > 40 79 5E 43 DC 01 00 00 90 18 5E 43 DC 01 00 00 
{282} normal block at 0x000001DC435E7AD0, 16 bytes long.
 Data: <p*^C&#220;           > 70 2A 5E 43 DC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DC435E7BC0, 16 bytes long.
 Data: <H*^C&#220;           > 48 2A 5E 43 DC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DC435E12F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x000001DC435E7A80, 16 bytes long.
 Data: < *^C&#220;           > 20 2A 5E 43 DC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DC435E0D50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x000001DC435E79E0, 16 bytes long.
 Data: <h)^C&#220;           > 68 29 5E 43 DC 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DC435E7030, 16 bytes long.
 Data: <@)^C&#220;           > 40 29 5E 43 DC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DC435E73F0, 16 bytes long.
 Data: < )^C&#220;           > 18 29 5E 43 DC 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DC435E76C0, 16 bytes long.
 Data: <&#240;(^C&#220;           > F0 28 5E 43 DC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DC435E7440, 16 bytes long.
 Data: <&#200;(^C&#220;           > C8 28 5E 43 DC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DC435E7490, 16 bytes long.
 Data: <&#160;(^C&#220;           > A0 28 5E 43 DC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DC435E78F0, 16 bytes long.
 Data: <P1^C&#220;           > 50 31 5E 43 DC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DC435E3150, 40 bytes long.
 Data: <&#240;x^C&#220;    b%E&#220;   > F0 78 5E 43 DC 01 00 00 90 62 25 45 DC 01 00 00 
{268} normal block at 0x000001DC435E7B70, 16 bytes long.
 Data: < (^C&#220;           > 80 28 5E 43 DC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DC435E70D0, 16 bytes long.
 Data: <X(^C&#220;           > 58 28 5E 43 DC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DC435E1410, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x000001DC435E7080, 16 bytes long.
 Data: <0(^C&#220;           > 30 28 5E 43 DC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DC435E2830, 992 bytes long.
 Data: < p^C&#220;     ^C&#220;   > 80 70 5E 43 DC 01 00 00 10 14 5E 43 DC 01 00 00 
{100} normal block at 0x000001DC435E1290, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x000001DC435DC070, 16 bytes long.
 Data: <&#240;3^C&#220;           > F0 33 5E 43 DC 01 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x000001DC435E33F0, 40 bytes long.
 Data: <p&#192;]C&#220;     ^C&#220;   > 70 C0 5D 43 DC 01 00 00 90 12 5E 43 DC 01 00 00 
{77} normal block at 0x000001DC435DB850, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 01 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001DC435DBE90, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 01 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001DC435DBF30, 16 bytes long.
 Data: <&#248;W&#254; &#246;           > F8 57 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001DC435DC250, 16 bytes long.
 Data: <&#216;W&#254; &#246;           > D8 57 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001DC435DBEE0, 16 bytes long.
 Data: <P &#254; &#246;           > 50 04 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001DC435DB800, 16 bytes long.
 Data: <0 &#254; &#246;           > 30 04 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001DC435DB940, 16 bytes long.
 Data: <&#224; &#254; &#246;           > E0 02 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001DC435DC200, 16 bytes long.
 Data: <  &#254; &#246;           > 10 04 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001DC435DC0C0, 16 bytes long.
 Data: <p &#254; &#246;           > 70 04 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001DC435DBD00, 16 bytes long.
 Data: < &#192;&#252; &#246;           > 18 C0 FC 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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