Task 38612262

Name JNK1_A18_A12_r0_3-QUICO_ATM_OpenFF_JNK1-1-6-RND8547_0
Workunit 31564895
Created 16 Apr 2026, 5:00:58 UTC
Sent 16 Apr 2026, 5:01:04 UTC
Report deadline 21 Apr 2026, 5:01:04 UTC
Received 16 Apr 2026, 16:22:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 608298
Run time 4 hours 18 min 22 sec
CPU time 4 hours 16 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,507.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 736.96 MB
Peak swap size 9.95 GB
Peak disk usage 3.09 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:04:07 (7928): wrapper (7.9.26016): starting
15:04:07 (7928): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A12_0.pdb
QB_A18_A12_0.xml
QB_A18_A12.inpcrd
QB_A18_A12_input.yaml
QB_A18_A12.pdb
QB_A18_A12.prmtop
QB_A18_A12_sys.xml
run.bat
run.sh
15:04:09 (7928): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:04:09 (7928): 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
19:21:28 (7928): C:/Windows/system32/cmd.exe exited; CPU time 15389.046875
19:21:28 (7928): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 244664341 bytes.
Dumping objects ->
{3835593} normal block at 0x00000146314D8850, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835582} normal block at 0x00000146314D8230, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835571} normal block at 0x00000146314D80E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835560} normal block at 0x00000146314D7DD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835549} normal block at 0x000001462F767B80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835518} normal block at 0x0000014631449360, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835507} normal block at 0x000001462F755330, 255 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) : {3835504} normal block at 0x000001462F75E490, 8 bytes long.
 Data: <  &#181;/F   > 00 00 B5 2F 46 01 00 00 
{3834720} normal block at 0x000001462F754E30, 255 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001462F75E760, 8 bytes long.
 Data: <p&#231;51F   > 70 E7 35 31 46 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001462F755470, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001462F7557E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001462F7695C0, 16 bytes long.
 Data: < &#164;v/F           > 98 A4 76 2F 46 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001462F769660, 16 bytes long.
 Data: <p&#164;v/F           > 70 A4 76 2F 46 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001462F7639A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001462F769C50, 16 bytes long.
 Data: <H&#164;v/F           > 48 A4 76 2F 46 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001462F769FC0, 16 bytes long.
 Data: < &#164;v/F           > 20 A4 76 2F 46 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001462F769570, 16 bytes long.
 Data: <&#248;&#163;v/F           > F8 A3 76 2F 46 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001462F769520, 16 bytes long.
 Data: <&#208;&#163;v/F           > D0 A3 76 2F 46 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001462F767C60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001462F769CF0, 16 bytes long.
 Data: <&#168;8u/F           > A8 38 75 2F 46 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001462F763BE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001462F769980, 16 bytes long.
 Data: <&#128;8u/F           > 80 38 75 2F 46 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001462F769C00, 16 bytes long.
 Data: <X8u/F           > 58 38 75 2F 46 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001462F769F70, 16 bytes long.
 Data: <08u/F           > 30 38 75 2F 46 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001462F769AC0, 16 bytes long.
 Data: < 8u/F           > 08 38 75 2F 46 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001462F769A70, 16 bytes long.
 Data: <&#224;7u/F           > E0 37 75 2F 46 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001462F769930, 16 bytes long.
 Data: <&#184;7u/F           > B8 37 75 2F 46 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001462F763B20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001462F769840, 16 bytes long.
 Data: <&#144;7u/F           > 90 37 75 2F 46 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001462F753790, 320 bytes long.
 Data: <@ v/F    ;v/F   > 40 98 76 2F 46 01 00 00 20 3B 76 2F 46 01 00 00 
{277} normal block at 0x000001462F7694D0, 16 bytes long.
 Data: <&#176;&#163;v/F           > B0 A3 76 2F 46 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001462F769610, 16 bytes long.
 Data: < &#163;v/F           > 88 A3 76 2F 46 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001462F7634C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001462F7692F0, 16 bytes long.
 Data: <`&#163;v/F           > 60 A3 76 2F 46 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001462F763940, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001462F769E80, 16 bytes long.
 Data: <&#168;&#162;v/F           > A8 A2 76 2F 46 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001462F769750, 16 bytes long.
 Data: <&#128;&#162;v/F           > 80 A2 76 2F 46 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001462F769250, 16 bytes long.
 Data: <X&#162;v/F           > 58 A2 76 2F 46 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001462F769200, 16 bytes long.
 Data: <0&#162;v/F           > 30 A2 76 2F 46 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001462F769390, 16 bytes long.
 Data: < &#162;v/F           > 08 A2 76 2F 46 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001462F769E30, 16 bytes long.
 Data: <&#224;&#161;v/F           > E0 A1 76 2F 46 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001462F769B10, 16 bytes long.
 Data: <&#224;xv/F           > E0 78 76 2F 46 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001462F7678E0, 40 bytes long.
 Data: < &#155;v/F   `&#147;D1F   > 10 9B 76 2F 46 01 00 00 60 93 44 31 46 01 00 00 
{263} normal block at 0x000001462F769DE0, 16 bytes long.
 Data: <&#192;&#161;v/F           > C0 A1 76 2F 46 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001462F769340, 16 bytes long.
 Data: < &#161;v/F           > 98 A1 76 2F 46 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001462F763A60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001462F769D90, 16 bytes long.
 Data: <p&#161;v/F           > 70 A1 76 2F 46 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001462F76A170, 992 bytes long.
 Data: <&#144;&#157;v/F   `:v/F   > 90 9D 76 2F 46 01 00 00 60 3A 76 2F 46 01 00 00 
{95} normal block at 0x000001462F763820, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001462F75E030, 16 bytes long.
 Data: <@vv/F           > 40 76 76 2F 46 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001462F767640, 40 bytes long.
 Data: <0&#224;u/F    8v/F   > 30 E0 75 2F 46 01 00 00 20 38 76 2F 46 01 00 00 
{72} normal block at 0x000001462F75E620, 16 bytes long.
 Data: <&#128;&#234;&#154;&#237;&#246;           > 80 EA 9A ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001462F75DB30, 16 bytes long.
 Data: <@&#233;&#154;&#237;&#246;           > 40 E9 9A ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001462F75E850, 16 bytes long.
 Data: <&#248;W&#151;&#237;&#246;           > F8 57 97 ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001462F75E5D0, 16 bytes long.
 Data: <&#216;W&#151;&#237;&#246;           > D8 57 97 ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001462F75DFE0, 16 bytes long.
 Data: <P &#151;&#237;&#246;           > 50 04 97 ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001462F75E350, 16 bytes long.
 Data: <0 &#151;&#237;&#246;           > 30 04 97 ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001462F75DE00, 16 bytes long.
 Data: <&#224; &#151;&#237;&#246;           > E0 02 97 ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001462F75DDB0, 16 bytes long.
 Data: <  &#151;&#237;&#246;           > 10 04 97 ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001462F75E080, 16 bytes long.
 Data: <p &#151;&#237;&#246;           > 70 04 97 ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001462F75E3A0, 16 bytes long.
 Data: < &#192;&#149;&#237;&#246;           > 18 C0 95 ED F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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