Task 38628829

Name	JNK1_A14_A16_r0_5-QUICO_ATM_OpenFF_JNK1-1-6-RND2850_0
Workunit	31578408
Created	24 Apr 2026, 22:16:58 UTC
Sent	24 Apr 2026, 22:17:15 UTC
Report deadline	29 Apr 2026, 22:17:15 UTC
Received	25 Apr 2026, 10:53:04 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	652159
Run time	6 hours 16 min 1 sec
CPU time	6 hours 12 min 48 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	53,461.84 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	663.38 MB
Peak swap size	6.97 GB
Peak disk usage	3.08 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
04:40:36 (27856): wrapper (7.9.26016): starting
04:40:36 (27856): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A16_0.pdb
QB_A14_A16_0.xml
QB_A14_A16.inpcrd
QB_A14_A16_input.yaml
QB_A14_A16.pdb
QB_A14_A16.prmtop
QB_A14_A16_sys.xml
run.bat
run.sh
04:40:39 (27856): Library/usr/bin/tar.exe exited; CPU time 0.015625
04:40:39 (27856): 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\24\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\24\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835543} normal block at 0x00000223AA40D470, 8 bytes long.
 Data: <    #   > 00 00 89 AA 23 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x00000223AC05DBA0, 1080 bytes long.
 Data: < .      \       > 94 2E 00 00 CD CD CD CD 5C 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000223AA4010E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
07:50:31 (9556): wrapper (7.9.26016): starting
07:50:31 (9556): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\24\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1891} normal block at 0x000001DAB36D67D0, 8 bytes long.
 Data: <        > 00 00 C7 B3 DA 01 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x000001DAB36D7020, 1080 bytes long.
 Data: <`F              > 60 46 00 00 CD CD CD CD AC 01 00 00 00 00 00 00 
Object dump complete.
11:21:10 (24728): wrapper (7.9.26016): starting
11:21:10 (24728): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\24\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
13:51:04 (24728): C:/Windows/system32/cmd.exe exited; CPU time 8886.234375
13:51:04 (24728): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 159998623 bytes.
Dumping objects ->
{1980} normal block at 0x0000019F1BB55260, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1969} normal block at 0x0000019F1BB55570, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1958} normal block at 0x0000019F1BB55500, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1947} normal block at 0x0000019F1BB55340, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1936} normal block at 0x0000019F1BB55490, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1905} normal block at 0x0000019F1BB40090, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1894} normal block at 0x0000019F1BB3E720, 102 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) : {1891} normal block at 0x0000019F1BB56910, 8 bytes long.
 Data: <        > 00 00 AD 1B 9F 01 00 00 
{1076} normal block at 0x0000019F1BB3D490, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{303} normal block at 0x0000019F1BB568C0, 8 bytes long.
 Data: < p      > 20 70 B5 1B 9F 01 00 00 
{294} normal block at 0x0000019F1BB42320, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000019F1BB561E0, 16 bytes long.
 Data: <(o              > 28 6F B5 1B 9F 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019F1BB55D80, 16 bytes long.
 Data: < o              > 00 6F B5 1B 9F 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019F1BB4FAB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000019F1BB56780, 16 bytes long.
 Data: < n              > D8 6E B5 1B 9F 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019F1BB56730, 16 bytes long.
 Data: < n              > B0 6E B5 1B 9F 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019F1BB55D30, 16 bytes long.
 Data: < n              > 88 6E B5 1B 9F 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019F1BB55CE0, 16 bytes long.
 Data: <`n              > 60 6E B5 1B 9F 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000019F1BB553B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000019F1BB56550, 16 bytes long.
 Data: <                > 88 F4 B3 1B 9F 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019F1BB4FDB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000019F1BB56690, 16 bytes long.
 Data: <`               > 60 F4 B3 1B 9F 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019F1BB56AA0, 16 bytes long.
 Data: <8               > 38 F4 B3 1B 9F 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019F1BB56190, 16 bytes long.
 Data: <                > 10 F4 B3 1B 9F 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019F1BB560F0, 16 bytes long.
 Data: <                > E8 F3 B3 1B 9F 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019F1BB56B90, 16 bytes long.
 Data: <                > C0 F3 B3 1B 9F 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019F1BB56A00, 16 bytes long.
 Data: <                > 98 F3 B3 1B 9F 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019F1BB4F8D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000019F1BB56B40, 16 bytes long.
 Data: <p               > 70 F3 B3 1B 9F 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019F1BB3F370, 320 bytes long.
 Data: <@k              > 40 6B B5 1B 9F 01 00 00 D0 F8 B4 1B 9F 01 00 00 
{273} normal block at 0x0000019F1BB560A0, 16 bytes long.
 Data: <@n              > 40 6E B5 1B 9F 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019F1BB562D0, 16 bytes long.
 Data: < n              > 18 6E B5 1B 9F 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000019F1BB500B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000019F1BB569B0, 16 bytes long.
 Data: < m              > F0 6D B5 1B 9F 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019F1BB50050, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000019F1BB56640, 16 bytes long.
 Data: <8m              > 38 6D B5 1B 9F 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019F1BB56140, 16 bytes long.
 Data: < m              > 10 6D B5 1B 9F 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019F1BB55E70, 16 bytes long.
 Data: < l              > E8 6C B5 1B 9F 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019F1BB55C90, 16 bytes long.
 Data: < l              > C0 6C B5 1B 9F 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019F1BB566E0, 16 bytes long.
 Data: < l              > 98 6C B5 1B 9F 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000019F1BB567D0, 16 bytes long.
 Data: <pl              > 70 6C B5 1B 9F 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019F1BB56870, 16 bytes long.
 Data: < T              > 20 54 B5 1B 9F 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000019F1BB55420, 40 bytes long.
 Data: <ph              > 70 68 B5 1B 9F 01 00 00 90 00 B4 1B 9F 01 00 00 
{259} normal block at 0x0000019F1BB56050, 16 bytes long.
 Data: <Pl              > 50 6C B5 1B 9F 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000019F1BB56410, 16 bytes long.
 Data: <(l              > 28 6C B5 1B 9F 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000019F1BB4FF30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000019F1BB56820, 16 bytes long.
 Data: < l              > 00 6C B5 1B 9F 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000019F1BB56C00, 992 bytes long.
 Data: < h      0       > 20 68 B5 1B 9F 01 00 00 30 FF B4 1B 9F 01 00 00 
{91} normal block at 0x0000019F1BB4F6F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000019F1BB4D6D0, 16 bytes long.
 Data: <                > B0 E6 B3 1B 9F 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000019F1BB3E6B0, 40 bytes long.
 Data: <                > D0 D6 B4 1B 9F 01 00 00 F0 F6 B4 1B 9F 01 00 00 
{68} normal block at 0x0000019F1BB4DB80, 16 bytes long.
 Data: <                > 80 EA 8E 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019F1BB4D770, 16 bytes long.
 Data: <@               > 40 E9 8E 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019F1BB4DA40, 16 bytes long.
 Data: < W              > F8 57 8B 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019F1BB4D9A0, 16 bytes long.
 Data: < W              > D8 57 8B 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019F1BB4E210, 16 bytes long.
 Data: <P               > 50 04 8B 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019F1BB4D400, 16 bytes long.
 Data: <0               > 30 04 8B 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019F1BB4E170, 16 bytes long.
 Data: <                > E0 02 8B 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000019F1BB4DF40, 16 bytes long.
 Data: <                > 10 04 8B 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000019F1BB4DB30, 16 bytes long.
 Data: <p               > 70 04 8B 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000019F1BB4D9F0, 16 bytes long.
 Data: <                > 18 C0 89 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>