Task 38612275

Name	CDK2_A13_A04_r0_1-QUICO_ATM_OpenFF_CDK2-2-6-RND5570_0
Workunit	31564905
Created	16 Apr 2026, 5:08:59 UTC
Sent	16 Apr 2026, 5:09:06 UTC
Report deadline	21 Apr 2026, 5:09:06 UTC
Received	17 Apr 2026, 8:58:57 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	650231
Run time	11 hours 35 min 21 sec
CPU time	10 hours 21 min 13 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	5,117.56 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	728.41 MB
Peak swap size	3.82 GB
Peak disk usage	4.08 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
05:11:32 (48028): wrapper (7.9.26016): starting
05:11:32 (48028): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A04_0.pdb
QB_A13_A04_0.xml
QB_A13_A04.inpcrd
QB_A13_A04_input.yaml
QB_A13_A04.pdb
QB_A13_A04.prmtop
QB_A13_A04_sys.xml
run.bat
run.sh
05:11:38 (48028): Library/usr/bin/tar.exe exited; CPU time 0.093750
05:11:38 (48028): 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\7\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\7\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) : {3846485} normal block at 0x00000289BFA2AEF0, 8 bytes long.
 Data: <        > 00 00 E4 BF 89 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3845252} normal block at 0x00000289BFA1E3B0, 1080 bytes long.
 Data: <@               > 40 A3 00 00 CD CD CD CD F0 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {323} normal block at 0x00000289BFA21660, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
11:00:09 (71208): wrapper (7.9.26016): starting
11:00:09 (71208): 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\7\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1549} normal block at 0x00000160688E6860, 8 bytes long.
 Data: <   j`   > 00 00 1F 6A 60 01 00 00 
..\lib\diagnostics_win.cpp(417) : {316} normal block at 0x00000160688E58F0, 1080 bytes long.
 Data: <                > A8 1F 01 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
11:54:48 (39428): wrapper (7.9.26016): starting
11:54:48 (39428): 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\7\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1549} normal block at 0x000002A09FA06B20, 8 bytes long.
 Data: <        > 00 00 ED 9F A0 02 00 00 
..\lib\diagnostics_win.cpp(417) : {316} normal block at 0x000002A09FA05980, 1080 bytes long.
 Data: <                > 0C 93 00 00 CD CD CD CD B8 01 00 00 00 00 00 00 
Object dump complete.
13:20:56 (32624): wrapper (7.9.26016): starting
13:20:56 (32624): 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\7\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1549} normal block at 0x000001FE9C566620, 8 bytes long.
 Data: <        > 00 00 9A 9C FE 01 00 00 
..\lib\diagnostics_win.cpp(417) : {316} normal block at 0x000001FE9C5658E0, 1080 bytes long.
 Data: < W              > 1C 57 00 00 CD CD CD CD AC 01 00 00 00 00 00 00 
Object dump complete.
17:08:53 (29916): wrapper (7.9.26016): starting
17:08:53 (29916): 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\7\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1549} normal block at 0x0000021C52FC6660, 8 bytes long.
 Data: <  DS    > 00 00 44 53 1C 02 00 00 
..\lib\diagnostics_win.cpp(417) : {316} normal block at 0x0000021C52FC5A60, 1080 bytes long.
 Data: <                > 8C 95 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
17:10:03 (37940): wrapper (7.9.26016): starting
17:10:03 (37940): 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\7\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1549} normal block at 0x0000029491726080, 8 bytes long.
 Data: <        > 00 00 A7 91 94 02 00 00 
..\lib\diagnostics_win.cpp(417) : {316} normal block at 0x0000029491725980, 1080 bytes long.
 Data: <                > C0 0D 00 00 CD CD CD CD AC 01 00 00 00 00 00 00 
Object dump complete.
18:18:28 (32956): wrapper (7.9.26016): starting
18:18:28 (32956): 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\7\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1549} normal block at 0x00000195669760E0, 8 bytes long.
 Data: <   f    > 00 00 F0 66 95 01 00 00 
..\lib\diagnostics_win.cpp(417) : {316} normal block at 0x00000195669758F0, 1080 bytes long.
 Data: <P}              > 50 7D 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
18:22:50 (37444): wrapper (7.9.26016): starting
18:22:50 (37444): 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\7\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1549} normal block at 0x00000225A2196D50, 8 bytes long.
 Data: <  q %   > 00 00 71 A2 25 02 00 00 
..\lib\diagnostics_win.cpp(417) : {316} normal block at 0x00000225A2195980, 1080 bytes long.
 Data: < T              > B8 54 00 00 CD CD CD CD B8 01 00 00 00 00 00 00 
Object dump complete.
19:24:45 (39332): wrapper (7.9.26016): starting
19:24:45 (39332): 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\7\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1549} normal block at 0x0000027B22EC6D20, 8 bytes long.
 Data: <  -#{   > 00 00 2D 23 7B 02 00 00 
..\lib\diagnostics_win.cpp(417) : {316} normal block at 0x0000027B22EC8100, 1080 bytes long.
 Data: <p               > 70 92 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
19:26:57 (40856): wrapper (7.9.26016): starting
19:26:57 (40856): 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\7\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
03:58:21 (40856): C:/Windows/system32/cmd.exe exited; CPU time 27728.421875
03:58:21 (40856): 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: 731039836 bytes.
Dumping objects ->
{1637} normal block at 0x0000013C4E413180, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1626} normal block at 0x0000013C4E4133B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1615} normal block at 0x0000013C4E413110, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1604} normal block at 0x0000013C4E4137A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1593} normal block at 0x0000013C4E4132D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1562} normal block at 0x0000013C4E400B10, 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) : {1549} normal block at 0x0000013C4E416170, 8 bytes long.
 Data: <   N<   > 00 00 87 4E 3C 01 00 00 
{317} normal block at 0x0000013C4E416A30, 8 bytes long.
 Data: < YAN<   > 80 59 41 4E 3C 01 00 00 
{308} normal block at 0x0000013C4E4032B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{307} normal block at 0x0000013C4E4169E0, 16 bytes long.
 Data: < rAN<           > C8 72 41 4E 3C 01 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x0000013C4E416E40, 16 bytes long.
 Data: < rAN<           > A0 72 41 4E 3C 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x0000013C4E4113E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{304} normal block at 0x0000013C4E416C10, 16 bytes long.
 Data: <xrAN<           > 78 72 41 4E 3C 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000013C4E416030, 16 bytes long.
 Data: <PrAN<           > 50 72 41 4E 3C 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000013C4E416710, 16 bytes long.
 Data: <(rAN<           > 28 72 41 4E 3C 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000013C4E416260, 16 bytes long.
 Data: < rAN<           > 00 72 41 4E 3C 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000013C4E4136C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{299} normal block at 0x0000013C4E4162B0, 16 bytes long.
 Data: <  ?N<           > 08 FF 3F 4E 3C 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000013C4E410720, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{297} normal block at 0x0000013C4E416AD0, 16 bytes long.
 Data: <  ?N<           > E0 FE 3F 4E 3C 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000013C4E416120, 16 bytes long.
 Data: <  ?N<           > B8 FE 3F 4E 3C 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000013C4E416850, 16 bytes long.
 Data: <  ?N<           > 90 FE 3F 4E 3C 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000013C4E416A80, 16 bytes long.
 Data: <h ?N<           > 68 FE 3F 4E 3C 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000013C4E416D00, 16 bytes long.
 Data: <@ ?N<           > 40 FE 3F 4E 3C 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000013C4E416BC0, 16 bytes long.
 Data: <  ?N<           > 18 FE 3F 4E 3C 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000013C4E410FC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{289} normal block at 0x0000013C4E4168A0, 16 bytes long.
 Data: <  ?N<           > F0 FD 3F 4E 3C 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000013C4E3FFDF0, 320 bytes long.
 Data: < hAN<     AN<   > A0 68 41 4E 3C 01 00 00 C0 0F 41 4E 3C 01 00 00 
{287} normal block at 0x0000013C4E416DF0, 16 bytes long.
 Data: < qAN<           > E0 71 41 4E 3C 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000013C4E416DA0, 16 bytes long.
 Data: < qAN<           > B8 71 41 4E 3C 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000013C4E4109C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{284} normal block at 0x0000013C4E416B70, 16 bytes long.
 Data: < qAN<           > 90 71 41 4E 3C 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000013C4E410DE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{282} normal block at 0x0000013C4E416800, 16 bytes long.
 Data: < pAN<           > D8 70 41 4E 3C 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000013C4E416990, 16 bytes long.
 Data: < pAN<           > B0 70 41 4E 3C 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000013C4E4167B0, 16 bytes long.
 Data: < pAN<           > 88 70 41 4E 3C 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000013C4E416940, 16 bytes long.
 Data: <`pAN<           > 60 70 41 4E 3C 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000013C4E416080, 16 bytes long.
 Data: <8pAN<           > 38 70 41 4E 3C 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000013C4E4168F0, 16 bytes long.
 Data: < pAN<           > 10 70 41 4E 3C 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000013C4E416EE0, 16 bytes long.
 Data: <07AN<           > 30 37 41 4E 3C 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000013C4E413730, 40 bytes long.
 Data: < nAN<     @N<   > E0 6E 41 4E 3C 01 00 00 10 0B 40 4E 3C 01 00 00 
{273} normal block at 0x0000013C4E416D50, 16 bytes long.
 Data: < oAN<           > F0 6F 41 4E 3C 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000013C4E416CB0, 16 bytes long.
 Data: < oAN<           > C8 6F 41 4E 3C 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000013C4E411380, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{270} normal block at 0x0000013C4E416300, 16 bytes long.
 Data: < oAN<           > A0 6F 41 4E 3C 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000013C4E416FA0, 992 bytes long.
 Data: < cAN<     AN<   > 00 63 41 4E 3C 01 00 00 80 13 41 4E 3C 01 00 00 
{105} normal block at 0x0000013C4E411260, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{104} normal block at 0x0000013C4E40A770, 16 bytes long.
 Data: < 5AN<           > 00 35 41 4E 3C 01 00 00 00 00 00 00 00 00 00 00 
{103} normal block at 0x0000013C4E413500, 40 bytes long.
 Data: <p @N<   ` AN<   > 70 A7 40 4E 3C 01 00 00 60 12 41 4E 3C 01 00 00 
{82} normal block at 0x0000013C4E40AC70, 16 bytes long.
 Data: <  w             > 80 EA 77 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x0000013C4E40A950, 16 bytes long.
 Data: <@ w             > 40 E9 77 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x0000013C4E40A630, 16 bytes long.
 Data: < Wt             > F8 57 74 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x0000013C4E40ADB0, 16 bytes long.
 Data: < Wt             > D8 57 74 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x0000013C4E40A720, 16 bytes long.
 Data: <P t             > 50 04 74 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000013C4E40AAE0, 16 bytes long.
 Data: <0 t             > 30 04 74 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000013C4E40A360, 16 bytes long.
 Data: <  t             > E0 02 74 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000013C4E40B080, 16 bytes long.
 Data: <  t             > 10 04 74 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000013C4E40A540, 16 bytes long.
 Data: <p t             > 70 04 74 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000013C4E40A310, 16 bytes long.
 Data: <  r             > 18 C0 72 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>