Task 38622710

Name JNK1_A03_A11_r0_5-QUICO_ATM_OpenFF_JNK1-2-6-RND3238_2
Workunit 31564352
Created 20 Apr 2026, 21:59:08 UTC
Sent 20 Apr 2026, 21:59:15 UTC
Report deadline 25 Apr 2026, 21:59:15 UTC
Received 21 Apr 2026, 6:13:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651949
Run time 4 hours 46 min 26 sec
CPU time 4 hours 46 min 26 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,318.23 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 641.05 MB
Peak swap size 3.69 GB
Peak disk usage 3.09 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
01:57:03 (15368): wrapper (7.9.26016): starting
01:57:03 (15368): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A11_0.pdb
QB_A03_A11_0.xml
QB_A03_A11.inpcrd
QB_A03_A11_input.yaml
QB_A03_A11.pdb
QB_A03_A11.prmtop
QB_A03_A11_sys.xml
run.bat
run.sh
01:57:04 (15368): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:57:04 (15368): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835143} normal block at 0x0000021DB6D666B0, 8 bytes long.
 Data: <        > 00 00 AA B8 1D 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833937} normal block at 0x0000021DB8A12040, 1080 bytes long.
 Data: <        0       > 1C 20 00 00 CD CD CD CD 30 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {298} normal block at 0x0000021DB6D6C100, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
05:26:33 (14956): wrapper (7.9.26016): starting
05:26:33 (14956): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1497} normal block at 0x000002306D5434D0, 8 bytes long.
 Data: <   n0   > 00 00 E6 6E 30 02 00 00 
..\lib\diagnostics_win.cpp(417) : {291} normal block at 0x000002306D544680, 1080 bytes long.
 Data: < ;      H       > C0 3B 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
05:57:46 (12000): wrapper (7.9.26016): starting
05:57:46 (12000): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
06:49:04 (3544): wrapper (7.9.26016): starting
06:49:04 (3544): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
09:13:20 (3544): C:/Windows/system32/cmd.exe exited; CPU time 8632.703125
09:13:20 (3544): 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: 105121162 bytes.
Dumping objects ->
{1585} normal block at 0x000001A1518009C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1574} normal block at 0x000001A151800800, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1563} normal block at 0x000001A1518008E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1552} normal block at 0x000001A151800C60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1541} normal block at 0x000001A151800B10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1510} normal block at 0x000001A1517EAD50, 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) : {1497} normal block at 0x000001A151803840, 8 bytes long.
 Data: <  }Q    > 00 00 7D 51 A1 01 00 00 
{292} normal block at 0x000001A1518038E0, 8 bytes long.
 Data: < F Q    > 80 46 80 51 A1 01 00 00 
{283} normal block at 0x000001A1517E8DF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{282} normal block at 0x000001A151803C00, 16 bytes long.
 Data: < E Q            > 88 45 80 51 A1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A1518041F0, 16 bytes long.
 Data: <`E Q            > 60 45 80 51 A1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A1517FC4B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{279} normal block at 0x000001A151803CF0, 16 bytes long.
 Data: <8E Q            > 38 45 80 51 A1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A151803B10, 16 bytes long.
 Data: < E Q            > 10 45 80 51 A1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A151803A20, 16 bytes long.
 Data: < D Q            > E8 44 80 51 A1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A1518041A0, 16 bytes long.
 Data: < D Q            > C0 44 80 51 A1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A151800AA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{274} normal block at 0x000001A151803890, 16 bytes long.
 Data: < Z~Q            > B8 5A 7E 51 A1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A1517FCC30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{272} normal block at 0x000001A1518040B0, 16 bytes long.
 Data: < Z~Q            > 90 5A 7E 51 A1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A1518037F0, 16 bytes long.
 Data: <hZ~Q            > 68 5A 7E 51 A1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A151803980, 16 bytes long.
 Data: <@Z~Q            > 40 5A 7E 51 A1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A151804060, 16 bytes long.
 Data: < Z~Q            > 18 5A 7E 51 A1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A151803C50, 16 bytes long.
 Data: < Y~Q            > F0 59 7E 51 A1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A151803570, 16 bytes long.
 Data: < Y~Q            > C8 59 7E 51 A1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A1517FC9F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{264} normal block at 0x000001A1518037A0, 16 bytes long.
 Data: < Y~Q            > A0 59 7E 51 A1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A1517E59A0, 320 bytes long.
 Data: < 7 Q       Q    > A0 37 80 51 A1 01 00 00 F0 C9 7F 51 A1 01 00 00 
{262} normal block at 0x000001A151804010, 16 bytes long.
 Data: < D Q            > A0 44 80 51 A1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A151803D40, 16 bytes long.
 Data: <xD Q            > 78 44 80 51 A1 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A1517FC2D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{259} normal block at 0x000001A151803700, 16 bytes long.
 Data: <PD Q            > 50 44 80 51 A1 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A1517FC990, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{257} normal block at 0x000001A151803750, 16 bytes long.
 Data: < C Q            > 98 43 80 51 A1 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001A151803610, 16 bytes long.
 Data: <pC Q            > 70 43 80 51 A1 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001A1518033E0, 16 bytes long.
 Data: <HC Q            > 48 43 80 51 A1 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001A151803CA0, 16 bytes long.
 Data: < C Q            > 20 43 80 51 A1 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001A1518039D0, 16 bytes long.
 Data: < B Q            > F8 42 80 51 A1 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001A1518032A0, 16 bytes long.
 Data: < B Q            > D0 42 80 51 A1 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001A151803AC0, 16 bytes long.
 Data: <@  Q            > 40 06 80 51 A1 01 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x000001A151800640, 40 bytes long.
 Data: < : Q    P ~Q    > C0 3A 80 51 A1 01 00 00 50 AD 7E 51 A1 01 00 00 
{248} normal block at 0x000001A151803FC0, 16 bytes long.
 Data: < B Q            > B0 42 80 51 A1 01 00 00 00 00 00 00 00 00 00 00 
{247} normal block at 0x000001A151804150, 16 bytes long.
 Data: < B Q            > 88 42 80 51 A1 01 00 00 00 00 00 00 00 00 00 00 
{246} normal block at 0x000001A1517FC5D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{245} normal block at 0x000001A151803E80, 16 bytes long.
 Data: <`B Q            > 60 42 80 51 A1 01 00 00 00 00 00 00 00 00 00 00 
{244} normal block at 0x000001A151804260, 992 bytes long.
 Data: < > Q       Q    > 80 3E 80 51 A1 01 00 00 D0 C5 7F 51 A1 01 00 00 
{80} normal block at 0x000001A1517FD1D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{79} normal block at 0x000001A1517F6480, 16 bytes long.
 Data: <   Q            > D0 0C 80 51 A1 01 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000001A151800CD0, 40 bytes long.
 Data: < d Q       Q    > 80 64 7F 51 A1 01 00 00 D0 D1 7F 51 A1 01 00 00 
{57} normal block at 0x000001A1517F7060, 16 bytes long.
 Data: <                > 80 EA F7 BC F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001A1517F6430, 16 bytes long.
 Data: <@               > 40 E9 F7 BC F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001A1517F6750, 16 bytes long.
 Data: < W              > F8 57 F4 BC F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001A1517F6B60, 16 bytes long.
 Data: < W              > D8 57 F4 BC F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001A1517F6890, 16 bytes long.
 Data: <P               > 50 04 F4 BC F7 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x000001A1517F6700, 16 bytes long.
 Data: <0               > 30 04 F4 BC F7 7F 00 00 00 00 00 00 00 00 00 00 
{51} normal block at 0x000001A1517F6520, 16 bytes long.
 Data: <                > E0 02 F4 BC F7 7F 00 00 00 00 00 00 00 00 00 00 
{50} normal block at 0x000001A1517F6E80, 16 bytes long.
 Data: <                > 10 04 F4 BC F7 7F 00 00 00 00 00 00 00 00 00 00 
{49} normal block at 0x000001A1517F6B10, 16 bytes long.
 Data: <p               > 70 04 F4 BC F7 7F 00 00 00 00 00 00 00 00 00 00 
{48} normal block at 0x000001A1517F63E0, 16 bytes long.
 Data: <                > 18 C0 F2 BC F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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