Task 38611047

Name	JNK1_A01_A10_r0_4-QUICO_ATM_OpenFF_JNK1-2-6-RND9991_0
Workunit	31563840
Created	15 Apr 2026, 15:22:07 UTC
Sent	15 Apr 2026, 15:22:10 UTC
Report deadline	20 Apr 2026, 15:22:10 UTC
Received	16 Apr 2026, 8:18:07 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	650006
Run time	4 hours 36 min 53 sec
CPU time	4 hours 27 min 3 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	33,168.86 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	628.17 MB
Peak swap size	6.94 GB
Peak disk usage	3.07 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
17:21:31 (26864): wrapper (7.9.26016): starting
17:21:31 (26864): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A10_0.pdb
QB_A01_A10_0.xml
QB_A01_A10.inpcrd
QB_A01_A10_input.yaml
QB_A01_A10.pdb
QB_A01_A10.prmtop
QB_A01_A10_sys.xml
run.bat
run.sh
17:21:32 (26864): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:21:32 (26864): 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 'H:\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 'H:\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835117} normal block at 0x00000205644081A0, 8 bytes long.
 Data: <  ;d    > 00 00 3B 64 05 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833970} normal block at 0x000002056602EB80, 1080 bytes long.
 Data: < C      H       > BC 43 00 00 CD CD CD CD 48 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x0000020564412EE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
07:59:00 (31736): wrapper (7.9.26016): starting
07:59:00 (31736): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file H:\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
09:15:49 (31736): C:/Windows/system32/cmd.exe exited; CPU time 4433.718750
09:15:49 (31736): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 bytes in 6 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: 87664838 bytes.
Dumping objects ->
{1545} normal block at 0x00000118C2E3E3B0, 48 bytes long.
 Data: <PATH=H:\BOINC\sl> 50 41 54 48 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C 
{1534} normal block at 0x00000118C2E3CA80, 32 bytes long.
 Data: <HOME=H:\BOINC\sl> 48 4F 4D 45 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C 
{1523} normal block at 0x00000118C2E3C5A0, 32 bytes long.
 Data: <TMP=H:\BOINC\slo> 54 4D 50 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{1512} normal block at 0x00000118C2E3C8A0, 32 bytes long.
 Data: <TEMP=H:\BOINC\sl> 54 45 4D 50 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C 
{1501} normal block at 0x00000118C2E3C600, 32 bytes long.
 Data: <TMPDIR=H:\BOINC\> 54 4D 50 44 49 52 3D 48 3A 5C 42 4F 49 4E 43 5C 
{1470} normal block at 0x00000118C2E3DD90, 48 bytes long.
 Data: <PATH=H:\BOINC\sl> 50 41 54 48 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C 
..\api\boinc_api.cpp(309) : {1457} normal block at 0x00000118C2E43700, 8 bytes long.
 Data: <        > 00 00 E1 C2 18 01 00 00 
{311} normal block at 0x00000118C2E439D0, 8 bytes long.
 Data: < F      > 20 46 E4 C2 18 01 00 00 
{302} normal block at 0x00000118C2E42BC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x00000118C2E43070, 16 bytes long.
 Data: <(E              > 28 45 E4 C2 18 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000118C2E43020, 16 bytes long.
 Data: < E              > 00 45 E4 C2 18 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000118C2E3C840, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x00000118C2E43B10, 16 bytes long.
 Data: < D              > D8 44 E4 C2 18 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000118C2E431B0, 16 bytes long.
 Data: < D              > B0 44 E4 C2 18 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000118C2E436B0, 16 bytes long.
 Data: < D              > 88 44 E4 C2 18 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000118C2E42F30, 16 bytes long.
 Data: <`D              > 60 44 E4 C2 18 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000118C2E3DD20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x00000118C2E43390, 16 bytes long.
 Data: <H               > 48 C2 E2 C2 18 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000118C2E3C7E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x00000118C2E43D40, 16 bytes long.
 Data: <                > 20 C2 E2 C2 18 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000118C2E42FD0, 16 bytes long.
 Data: <                > F8 C1 E2 C2 18 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000118C2E437A0, 16 bytes long.
 Data: <                > D0 C1 E2 C2 18 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000118C2E43660, 16 bytes long.
 Data: <                > A8 C1 E2 C2 18 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000118C2E43CF0, 16 bytes long.
 Data: <                > 80 C1 E2 C2 18 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000118C2E43AC0, 16 bytes long.
 Data: <X               > 58 C1 E2 C2 18 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000118C2E3C360, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x00000118C2E438E0, 16 bytes long.
 Data: <0               > 30 C1 E2 C2 18 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000118C2E2C130, 320 bytes long.
 Data: < 8      `       > E0 38 E4 C2 18 01 00 00 60 C3 E3 C2 18 01 00 00 
{281} normal block at 0x00000118C2E42EE0, 16 bytes long.
 Data: <@D              > 40 44 E4 C2 18 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000118C2E432A0, 16 bytes long.
 Data: < D              > 18 44 E4 C2 18 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000118C2E3BCA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x00000118C2E43CA0, 16 bytes long.
 Data: < C              > F0 43 E4 C2 18 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000118C2E3C9C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x00000118C2E43C50, 16 bytes long.
 Data: <8C              > 38 43 E4 C2 18 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000118C2E43340, 16 bytes long.
 Data: < C              > 10 43 E4 C2 18 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000118C2E43980, 16 bytes long.
 Data: < B              > E8 42 E4 C2 18 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000118C2E42E90, 16 bytes long.
 Data: < B              > C0 42 E4 C2 18 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000118C2E42F80, 16 bytes long.
 Data: < B              > 98 42 E4 C2 18 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000118C2E43930, 16 bytes long.
 Data: <pB              > 70 42 E4 C2 18 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000118C2E43D90, 16 bytes long.
 Data: <@               > 40 E3 E3 C2 18 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000118C2E3E340, 40 bytes long.
 Data: < =              > 90 3D E4 C2 18 01 00 00 90 DD E3 C2 18 01 00 00 
{267} normal block at 0x00000118C2E43610, 16 bytes long.
 Data: <PB              > 50 42 E4 C2 18 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000118C2E43250, 16 bytes long.
 Data: <(B              > 28 42 E4 C2 18 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000118C2E3C180, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x00000118C2E43890, 16 bytes long.
 Data: < B              > 00 42 E4 C2 18 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000118C2E44200, 992 bytes long.
 Data: < 8              > 90 38 E4 C2 18 01 00 00 80 C1 E3 C2 18 01 00 00 
{99} normal block at 0x00000118C2E3C240, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x00000118C2E37D40, 16 bytes long.
 Data: <                > D0 E2 E3 C2 18 01 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x00000118C2E3E2D0, 40 bytes long.
 Data: <@}      @       > 40 7D E3 C2 18 01 00 00 40 C2 E3 C2 18 01 00 00 
{76} normal block at 0x00000118C2E37C50, 16 bytes long.
 Data: <                > 80 EA 01 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x00000118C2E37B60, 16 bytes long.
 Data: <@               > 40 E9 01 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000118C2E37250, 16 bytes long.
 Data: < W              > F8 57 FE E2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000118C2E37B10, 16 bytes long.
 Data: < W              > D8 57 FE E2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000118C2E37660, 16 bytes long.
 Data: <P               > 50 04 FE E2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000118C2E37C00, 16 bytes long.
 Data: <0               > 30 04 FE E2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000118C2E37CF0, 16 bytes long.
 Data: <                > E0 02 FE E2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000118C2E37AC0, 16 bytes long.
 Data: <                > 10 04 FE E2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000118C2E37200, 16 bytes long.
 Data: <p               > 70 04 FE E2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000118C2E370C0, 16 bytes long.
 Data: <                > 18 C0 FC E2 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>