Task 38624199

Name JNK1_A03_A02_r0_1-QUICO_ATM_OpenFF_JNK1-5-6-RND7553_1
Workunit 31567311
Created 22 Apr 2026, 15:20:52 UTC
Sent 22 Apr 2026, 15:20:58 UTC
Report deadline 27 Apr 2026, 15:20:58 UTC
Received 23 Apr 2026, 0:07:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648092
Run time 3 hours 44 min 8 sec
CPU time 3 hours 44 min 8 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,706.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 670.19 MB
Peak swap size 12.98 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:21:51 (2612): wrapper (7.9.26016): starting
15:21:51 (2612): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A02_0.pdb
QB_A03_A02_0.xml
QB_A03_A02.inpcrd
QB_A03_A02_input.yaml
QB_A03_A02.pdb
QB_A03_A02.prmtop
QB_A03_A02_sys.xml
run.bat
run.sh
15:21:52 (2612): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:21:52 (2612): 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
18:59:21 (2612): C:/Windows/system32/cmd.exe exited; CPU time 13448.656250
18:59:21 (2612): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 152547365 bytes.
Dumping objects ->
{3835567} normal block at 0x000002E5EFB33DA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835556} normal block at 0x000002E5EFB33B70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835545} normal block at 0x000002E5EFB33D30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835534} normal block at 0x000002E5EFB33CC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835523} normal block at 0x000002E5EFB340B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835492} normal block at 0x000002E5F17CA8F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835481} normal block at 0x000002E5EFB1DFA0, 235 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) : {3835478} normal block at 0x000002E5EFB2D4F0, 8 bytes long.
 Data: <  &#175;&#239;&#229;   > 00 00 AF EF E5 02 00 00 
{3834701} normal block at 0x000002E5EFB1DD10, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000002E5EFB2DBD0, 8 bytes long.
 Data: < &#213;&#177;&#239;&#229;   > 20 D5 B1 EF E5 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000002E5EFB20BA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002E5EFB21740, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000002E5EFB35400, 16 bytes long.
 Data: <X_&#179;&#239;&#229;           > 58 5F B3 EF E5 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002E5EFB355E0, 16 bytes long.
 Data: <0_&#179;&#239;&#229;           > 30 5F B3 EF E5 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002E5EFB31370, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000002E5EFB35310, 16 bytes long.
 Data: < _&#179;&#239;&#229;           > 08 5F B3 EF E5 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002E5EFB348C0, 16 bytes long.
 Data: <&#224;^&#179;&#239;&#229;           > E0 5E B3 EF E5 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002E5EFB34B90, 16 bytes long.
 Data: <&#184;^&#179;&#239;&#229;           > B8 5E B3 EF E5 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002E5EFB35130, 16 bytes long.
 Data: < ^&#179;&#239;&#229;           > 90 5E B3 EF E5 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002E5EFB1DA50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000002E5EFB34FF0, 16 bytes long.
 Data: <H&#252;&#177;&#239;&#229;           > 48 FC B1 EF E5 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002E5EFB31010, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000002E5EFB35180, 16 bytes long.
 Data: < &#252;&#177;&#239;&#229;           > 20 FC B1 EF E5 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002E5EFB352C0, 16 bytes long.
 Data: <&#248;&#251;&#177;&#239;&#229;           > F8 FB B1 EF E5 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002E5EFB34AF0, 16 bytes long.
 Data: <&#208;&#251;&#177;&#239;&#229;           > D0 FB B1 EF E5 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002E5EFB34A50, 16 bytes long.
 Data: <&#168;&#251;&#177;&#239;&#229;           > A8 FB B1 EF E5 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002E5EFB35270, 16 bytes long.
 Data: < &#251;&#177;&#239;&#229;           > 80 FB B1 EF E5 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002E5EFB35590, 16 bytes long.
 Data: <X&#251;&#177;&#239;&#229;           > 58 FB B1 EF E5 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002E5EFB313D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000002E5EFB35770, 16 bytes long.
 Data: <0&#251;&#177;&#239;&#229;           > 30 FB B1 EF E5 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002E5EFB1FB30, 320 bytes long.
 Data: <pW&#179;&#239;&#229;   &#208; &#179;&#239;&#229;   > 70 57 B3 EF E5 02 00 00 D0 13 B3 EF E5 02 00 00 
{272} normal block at 0x000002E5EFB35720, 16 bytes long.
 Data: <p^&#179;&#239;&#229;           > 70 5E B3 EF E5 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002E5EFB35220, 16 bytes long.
 Data: <H^&#179;&#239;&#229;           > 48 5E B3 EF E5 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002E5EFB30590, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000002E5EFB34E10, 16 bytes long.
 Data: < ^&#179;&#239;&#229;           > 20 5E B3 EF E5 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002E5EFB31310, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000002E5EFB350E0, 16 bytes long.
 Data: <h]&#179;&#239;&#229;           > 68 5D B3 EF E5 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002E5EFB353B0, 16 bytes long.
 Data: <@]&#179;&#239;&#229;           > 40 5D B3 EF E5 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002E5EFB34EB0, 16 bytes long.
 Data: < ]&#179;&#239;&#229;           > 18 5D B3 EF E5 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002E5EFB34CD0, 16 bytes long.
 Data: <&#240;\&#179;&#239;&#229;           > F0 5C B3 EF E5 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002E5EFB34960, 16 bytes long.
 Data: <&#200;\&#179;&#239;&#229;           > C8 5C B3 EF E5 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002E5EFB34FA0, 16 bytes long.
 Data: <&#160;\&#179;&#239;&#229;           > A0 5C B3 EF E5 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002E5EFB35360, 16 bytes long.
 Data: < &#196;&#177;&#239;&#229;           > 20 C4 B1 EF E5 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002E5EFB1C420, 40 bytes long.
 Data: <`S&#179;&#239;&#229;   &#240;&#168;|&#241;&#229;   > 60 53 B3 EF E5 02 00 00 F0 A8 7C F1 E5 02 00 00 
{258} normal block at 0x000002E5EFB34B40, 16 bytes long.
 Data: < \&#179;&#239;&#229;           > 80 5C B3 EF E5 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002E5EFB34F50, 16 bytes long.
 Data: <X\&#179;&#239;&#229;           > 58 5C B3 EF E5 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002E5EFB312B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000002E5EFB34E60, 16 bytes long.
 Data: <0\&#179;&#239;&#229;           > 30 5C B3 EF E5 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002E5EFB35C30, 992 bytes long.
 Data: <`N&#179;&#239;&#229;   &#176; &#179;&#239;&#229;   > 60 4E B3 EF E5 02 00 00 B0 12 B3 EF E5 02 00 00 
{90} normal block at 0x000002E5EFB31250, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000002E5EFB2CF00, 16 bytes long.
 Data: <&#192;W&#178;&#239;&#229;           > C0 57 B2 EF E5 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000002E5EFB257C0, 40 bytes long.
 Data: < &#207;&#178;&#239;&#229;   P &#179;&#239;&#229;   > 00 CF B2 EF E5 02 00 00 50 12 B3 EF E5 02 00 00 
{67} normal block at 0x000002E5EFB2D900, 16 bytes long.
 Data: < &#234; l&#246;           > 80 EA 1E 6C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002E5EFB2D7C0, 16 bytes long.
 Data: <@&#233; l&#246;           > 40 E9 1E 6C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002E5EFB2D770, 16 bytes long.
 Data: <&#248;W l&#246;           > F8 57 1B 6C F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002E5EFB2D450, 16 bytes long.
 Data: <&#216;W l&#246;           > D8 57 1B 6C F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002E5EFB2D720, 16 bytes long.
 Data: <P  l&#246;           > 50 04 1B 6C F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002E5EFB2D130, 16 bytes long.
 Data: <0  l&#246;           > 30 04 1B 6C F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002E5EFB2D040, 16 bytes long.
 Data: <&#224;  l&#246;           > E0 02 1B 6C F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002E5EFB2D680, 16 bytes long.
 Data: <   l&#246;           > 10 04 1B 6C F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002E5EFB2D360, 16 bytes long.
 Data: <p  l&#246;           > 70 04 1B 6C F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002E5EFB2D6D0, 16 bytes long.
 Data: < &#192; l&#246;           > 18 C0 19 6C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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