Task 38621348

Name	CDK2_A07_A10_r0_1-QUICO_ATM_GAFF2_NAGL_CDK2-1-6-RND9290_0
Workunit	31572230
Created	20 Apr 2026, 9:00:48 UTC
Sent	20 Apr 2026, 9:00:54 UTC
Report deadline	25 Apr 2026, 9:00:54 UTC
Received	20 Apr 2026, 20:21:29 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	651949
Run time	7 hours 41 min 21 sec
CPU time	7 hours 41 min 21 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	770.11 MB
Peak swap size	3.83 GB
Peak disk usage	3.15 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:02:05 (4556): wrapper (7.9.26016): starting
12:02:05 (4556): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A10_0.pdb
QB_A07_A10_0.xml
QB_A07_A10.inpcrd
QB_A07_A10_input.yaml
QB_A07_A10.pdb
QB_A07_A10.prmtop
QB_A07_A10_sys.xml
run.bat
run.sh
12:02:06 (4556): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:02:06 (4556): 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 0x0000023FC0D96E40, 8 bytes long.
 Data: <  x ?   > 00 00 78 C2 3F 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833937} normal block at 0x0000023FC0E7E4E0, 1080 bytes long.
 Data: < 2              > 84 32 00 00 CD CD CD CD 1C 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {298} normal block at 0x0000023FC0D9BFD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
18:53:17 (7264): wrapper (7.9.26016): starting
18:53:17 (7264): 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 0x000002BD88F43AD0, 8 bytes long.
 Data: <        > 00 00 92 8A BD 02 00 00 
..\lib\diagnostics_win.cpp(417) : {291} normal block at 0x000002BD88F44690, 1080 bytes long.
 Data: <$               > 24 0D 00 00 CD CD CD CD A0 00 00 00 00 00 00 00 
Object dump complete.
20:03:21 (5812): wrapper (7.9.26016): starting
20:03:21 (5812): 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 0x00000280E72850F0, 8 bytes long.
 Data: <  %     > 00 00 25 E7 80 02 00 00 
..\lib\diagnostics_win.cpp(417) : {291} normal block at 0x00000280E7286630, 1080 bytes long.
 Data: <P       H       > 50 0E 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
20:16:08 (13076): wrapper (7.9.26016): starting
20:16:08 (13076): 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 0x0000029CCE663710, 8 bytes long.
 Data: <        > 00 00 F9 CF 9C 02 00 00 
..\lib\diagnostics_win.cpp(417) : {291} normal block at 0x0000029CCE664690, 1080 bytes long.
 Data: <        H       > 90 09 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
21:25:25 (1200): wrapper (7.9.26016): starting
21:25:25 (1200): 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 0x00000269A5AA3CA0, 8 bytes long.
 Data: <    i   > 00 00 A7 A5 69 02 00 00 
..\lib\diagnostics_win.cpp(417) : {291} normal block at 0x00000269A5AA4680, 1080 bytes long.
 Data: <8"      P       > 38 22 00 00 CD CD CD CD 50 01 00 00 00 00 00 00 
Object dump complete.
22:07:50 (3564): wrapper (7.9.26016): starting
22:07:50 (3564): 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 0x0000019750723C10, 8 bytes long.
 Data: <   R    > 00 00 02 52 97 01 00 00 
..\lib\diagnostics_win.cpp(417) : {291} normal block at 0x0000019750724690, 1080 bytes long.
 Data: < )      H       > 04 29 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
22:12:39 (2080): wrapper (7.9.26016): starting
22:12:39 (2080): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
23:21:13 (2080): C:/Windows/system32/cmd.exe exited; CPU time 4134.218750
23:21:13 (2080): 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: 51321634 bytes.
Dumping objects ->
{1585} normal block at 0x000001EC6CA51370, 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 0x000001EC6CA51140, 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 0x000001EC6CA510D0, 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 0x000001EC6CA50F80, 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 0x000001EC6CA51450, 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 0x000001EC6CA38E10, 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 0x000001EC6CA52C50, 8 bytes long.
 Data: <   l    > 00 00 A2 6C EC 01 00 00 
{292} normal block at 0x000001EC6CA53330, 8 bytes long.
 Data: < 9 l    > F0 39 A5 6C EC 01 00 00 
{283} normal block at 0x000001EC6CA3D1B0, 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 0x000001EC6CA52980, 16 bytes long.
 Data: < 8 l            > F8 38 A5 6C EC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EC6CA52610, 16 bytes long.
 Data: < 8 l            > D0 38 A5 6C EC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EC6CA4CD50, 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 0x000001EC6CA52750, 16 bytes long.
 Data: < 8 l            > A8 38 A5 6C EC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EC6CA52700, 16 bytes long.
 Data: < 8 l            > 80 38 A5 6C EC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EC6CA52CF0, 16 bytes long.
 Data: <X8 l            > 58 38 A5 6C EC 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EC6CA53560, 16 bytes long.
 Data: <08 l            > 30 38 A5 6C EC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EC6CA511B0, 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 0x000001EC6CA52930, 16 bytes long.
 Data: <H  l            > 48 D1 A3 6C EC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EC6CA4CC30, 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 0x000001EC6CA52890, 16 bytes long.
 Data: <   l            > 20 D1 A3 6C EC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EC6CA531F0, 16 bytes long.
 Data: <   l            > F8 D0 A3 6C EC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EC6CA52C00, 16 bytes long.
 Data: <   l            > D0 D0 A3 6C EC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EC6CA53100, 16 bytes long.
 Data: <   l            > A8 D0 A3 6C EC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EC6CA53510, 16 bytes long.
 Data: <   l            > 80 D0 A3 6C EC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EC6CA52B10, 16 bytes long.
 Data: <X  l            > 58 D0 A3 6C EC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EC6CA4D050, 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 0x000001EC6CA530B0, 16 bytes long.
 Data: <0  l            > 30 D0 A3 6C EC 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001EC6CA3D030, 320 bytes long.
 Data: < 0 l    P  l    > B0 30 A5 6C EC 01 00 00 50 D0 A4 6C EC 01 00 00 
{262} normal block at 0x000001EC6CA52FC0, 16 bytes long.
 Data: < 8 l            > 10 38 A5 6C EC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EC6CA531A0, 16 bytes long.
 Data: < 7 l            > E8 37 A5 6C EC 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001EC6CA4D770, 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 0x000001EC6CA52DE0, 16 bytes long.
 Data: < 7 l            > C0 37 A5 6C EC 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001EC6CA4D470, 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 0x000001EC6CA52F70, 16 bytes long.
 Data: < 7 l            > 08 37 A5 6C EC 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001EC6CA534C0, 16 bytes long.
 Data: < 6 l            > E0 36 A5 6C EC 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001EC6CA52A20, 16 bytes long.
 Data: < 6 l            > B8 36 A5 6C EC 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001EC6CA53060, 16 bytes long.
 Data: < 6 l            > 90 36 A5 6C EC 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001EC6CA52D90, 16 bytes long.
 Data: <h6 l            > 68 36 A5 6C EC 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001EC6CA53470, 16 bytes long.
 Data: <@6 l            > 40 36 A5 6C EC 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001EC6CA53420, 16 bytes long.
 Data: <   l            > 10 0F A5 6C EC 01 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x000001EC6CA50F10, 40 bytes long.
 Data: < 4 l       l    > 20 34 A5 6C EC 01 00 00 10 8E A3 6C EC 01 00 00 
{248} normal block at 0x000001EC6CA52B60, 16 bytes long.
 Data: < 6 l            > 20 36 A5 6C EC 01 00 00 00 00 00 00 00 00 00 00 
{247} normal block at 0x000001EC6CA533D0, 16 bytes long.
 Data: < 5 l            > F8 35 A5 6C EC 01 00 00 00 00 00 00 00 00 00 00 
{246} normal block at 0x000001EC6CA4D290, 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 0x000001EC6CA53290, 16 bytes long.
 Data: < 5 l            > D0 35 A5 6C EC 01 00 00 00 00 00 00 00 00 00 00 
{244} normal block at 0x000001EC6CA535D0, 992 bytes long.
 Data: < 2 l       l    > 90 32 A5 6C EC 01 00 00 90 D2 A4 6C EC 01 00 00 
{80} normal block at 0x000001EC6CA4D350, 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 0x000001EC6CA474D0, 16 bytes long.
 Data: <`  l            > 60 10 A5 6C EC 01 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000001EC6CA51060, 40 bytes long.
 Data: < t l    P  l    > D0 74 A4 6C EC 01 00 00 50 D3 A4 6C EC 01 00 00 
{57} normal block at 0x000001EC6CA47200, 16 bytes long.
 Data: <                > 80 EA CE 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001EC6CA470C0, 16 bytes long.
 Data: <@               > 40 E9 CE 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001EC6CA46F30, 16 bytes long.
 Data: < W              > F8 57 CB 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001EC6CA46580, 16 bytes long.
 Data: < W              > D8 57 CB 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001EC6CA471B0, 16 bytes long.
 Data: <P               > 50 04 CB 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x000001EC6CA46C60, 16 bytes long.
 Data: <0               > 30 04 CB 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{51} normal block at 0x000001EC6CA47020, 16 bytes long.
 Data: <                > E0 02 CB 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{50} normal block at 0x000001EC6CA46D50, 16 bytes long.
 Data: <                > 10 04 CB 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{49} normal block at 0x000001EC6CA473E0, 16 bytes long.
 Data: <p               > 70 04 CB 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{48} normal block at 0x000001EC6CA466C0, 16 bytes long.
 Data: <                > 18 C0 C9 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>