Task 38611594

Name CDK2_A03_A01_r0_3-QUICO_ATM_GAFF2_NAGL_CDK2-2-6-RND4090_0
Workunit 31564310
Created 15 Apr 2026, 21:14:52 UTC
Sent 15 Apr 2026, 21:15:06 UTC
Report deadline 20 Apr 2026, 21:15:06 UTC
Received 17 Apr 2026, 4:07:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651945
Run time 7 hours 17 min 43 sec
CPU time 7 hours 8 min 28 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,350.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 717.90 MB
Peak swap size 8.51 GB
Peak disk usage 3.17 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:16:46 (22896): wrapper (7.9.26016): starting
17:16:46 (22896): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A01_0.pdb
QB_A03_A01_0.xml
QB_A03_A01.inpcrd
QB_A03_A01_input.yaml
QB_A03_A01.pdb
QB_A03_A01.prmtop
QB_A03_A01_sys.xml
run.bat
run.sh
17:16:47 (22896): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:16:47 (22896): 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) : {3835168} normal block at 0x000001C97E7CD4E0, 8 bytes long.
 Data: <  t~    > 00 00 74 7E C9 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000001C97E7BD730, 1080 bytes long.
 Data: < :              > AC 3A 00 00 CD CD CD CD A0 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001C97E7C09F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
18:48:43 (20044): wrapper (7.9.26016): starting
18:48:43 (20044): 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) : {1514} normal block at 0x000001B4D10F77B0, 8 bytes long.
 Data: <        > 00 00 07 D1 B4 01 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001B4D10F8500, 1080 bytes long.
 Data: < &              > B4 26 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
20:23:54 (8240): wrapper (7.9.26016): starting
20:23:54 (8240): 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) : {1514} normal block at 0x0000020EFBCD6040, 8 bytes long.
 Data: <        > 00 00 C5 FB 0E 02 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000020EFBCD6890, 1080 bytes long.
 Data: <xj              > 78 6A 00 00 CD CD CD CD A0 01 00 00 00 00 00 00 
Object dump complete.
12:54:58 (2572): wrapper (7.9.26016): starting
12:54:58 (2572): 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) : {1514} normal block at 0x00000232726F58C0, 8 bytes long.
 Data: <  gr2   > 00 00 67 72 32 02 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x00000232726F6890, 1080 bytes long.
 Data: <(o              > 28 6F 00 00 CD CD CD CD AC 01 00 00 00 00 00 00 
Object dump complete.
13:06:33 (21612): wrapper (7.9.26016): starting
13:06:33 (21612): 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) : {1514} normal block at 0x0000029D2EE05CB0, 8 bytes long.
 Data: <  -/    > 00 00 2D 2F 9D 02 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000029D2EE06820, 1080 bytes long.
 Data: <,               > 2C 07 00 00 CD CD CD CD B4 01 00 00 00 00 00 00 
Object dump complete.
13:11:38 (12840): wrapper (7.9.26016): starting
13:11:38 (12840): 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) : {1514} normal block at 0x000001D3F6AA5EE0, 8 bytes long.
 Data: <        > 00 00 03 F7 D3 01 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001D3F6AA6780, 1080 bytes long.
 Data: <HL              > 48 4C 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
14:20:03 (18888): wrapper (7.9.26016): starting
14:20:03 (18888): 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) : {1514} normal block at 0x0000020B75595CD0, 8 bytes long.
 Data: <   u    > 00 00 B0 75 0B 02 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000020B75596890, 1080 bytes long.
 Data: <T7              > 54 37 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
14:51:53 (18944): wrapper (7.9.26016): starting
14:51:53 (18944): 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) : {1514} normal block at 0x000001D04EFF5500, 8 bytes long.
 Data: <   N    > 00 00 F7 4E D0 01 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001D04EFF6890, 1080 bytes long.
 Data: < A              > A0 41 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
15:23:06 (19556): wrapper (7.9.26016): starting
15:23:06 (19556): 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) : {1514} normal block at 0x000002407E9F5B50, 8 bytes long.
 Data: <   ~@   > 00 00 9C 7E 40 02 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000002407E9F6210, 1080 bytes long.
 Data: < Q              > E0 51 00 00 CD CD CD CD 90 01 00 00 00 00 00 00 
Object dump complete.
15:32:24 (8216): wrapper (7.9.26016): starting
15:32:24 (8216): 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) : {1514} normal block at 0x000001CC323A5B70, 8 bytes long.
 Data: <  |2    > 00 00 7C 32 CC 01 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001CC323A6190, 1080 bytes long.
 Data: < O              > D8 4F 00 00 CD CD CD CD AC 01 00 00 00 00 00 00 
Object dump complete.
15:46:21 (13688): wrapper (7.9.26016): starting
15:46:21 (13688): 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) : {1514} normal block at 0x00000205BDE95830, 8 bytes long.
 Data: <  A     > 00 00 41 BE 05 02 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x00000205BDE96620, 1080 bytes long.
 Data: < `              > EC 60 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00 
Object dump complete.
16:49:15 (9384): wrapper (7.9.26016): starting
16:49:15 (9384): 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
00:06:57 (9384): C:/Windows/system32/cmd.exe exited; CPU time 25708.718750
00:06:57 (9384): 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: 419421130 bytes.
Dumping objects ->
{1602} normal block at 0x000002292B654E50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1591} normal block at 0x000002292B654BB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1580} normal block at 0x000002292B6549F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1569} normal block at 0x000002292B654910, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1558} normal block at 0x000002292B654D00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1527} normal block at 0x000002292B63F2D0, 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) : {1514} normal block at 0x000002292B6559B0, 8 bytes long.
 Data: <   +)   > 00 00 A3 2B 29 02 00 00 
{305} normal block at 0x000002292B656270, 8 bytes long.
 Data: < he+)   > 90 68 65 2B 29 02 00 00 
{296} normal block at 0x000002292B642240, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000002292B655D70, 16 bytes long.
 Data: < ge+)           > 98 67 65 2B 29 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002292B655E60, 16 bytes long.
 Data: <pge+)           > 70 67 65 2B 29 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002292B650EC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000002292B655500, 16 bytes long.
 Data: <Hge+)           > 48 67 65 2B 29 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002292B655AF0, 16 bytes long.
 Data: < ge+)           > 20 67 65 2B 29 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002292B655D20, 16 bytes long.
 Data: < fe+)           > F8 66 65 2B 29 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002292B655820, 16 bytes long.
 Data: < fe+)           > D0 66 65 2B 29 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002292B6548A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000002292B656360, 16 bytes long.
 Data: <h d+)           > 68 07 64 2B 29 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002292B650E60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000002292B655C30, 16 bytes long.
 Data: <@ d+)           > 40 07 64 2B 29 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002292B6560E0, 16 bytes long.
 Data: <  d+)           > 18 07 64 2B 29 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002292B6557D0, 16 bytes long.
 Data: <  d+)           > F0 06 64 2B 29 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002292B6554B0, 16 bytes long.
 Data: <  d+)           > C8 06 64 2B 29 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002292B655AA0, 16 bytes long.
 Data: <  d+)           > A0 06 64 2B 29 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002292B656310, 16 bytes long.
 Data: <x d+)           > 78 06 64 2B 29 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002292B650B00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000002292B655780, 16 bytes long.
 Data: <P d+)           > 50 06 64 2B 29 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002292B640650, 320 bytes long.
 Data: < We+)     e+)   > 80 57 65 2B 29 02 00 00 00 0B 65 2B 29 02 00 00 
{275} normal block at 0x000002292B656220, 16 bytes long.
 Data: < fe+)           > B0 66 65 2B 29 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002292B655BE0, 16 bytes long.
 Data: < fe+)           > 88 66 65 2B 29 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002292B651160, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000002292B656130, 16 bytes long.
 Data: <`fe+)           > 60 66 65 2B 29 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002292B650F80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000002292B655730, 16 bytes long.
 Data: < ee+)           > A8 65 65 2B 29 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002292B6562C0, 16 bytes long.
 Data: < ee+)           > 80 65 65 2B 29 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002292B655690, 16 bytes long.
 Data: <Xee+)           > 58 65 65 2B 29 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002292B656090, 16 bytes long.
 Data: <0ee+)           > 30 65 65 2B 29 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002292B655B40, 16 bytes long.
 Data: < ee+)           > 08 65 65 2B 29 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002292B655EB0, 16 bytes long.
 Data: < de+)           > E0 64 65 2B 29 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002292B655E10, 16 bytes long.
 Data: < Le+)           > 90 4C 65 2B 29 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002292B654C90, 40 bytes long.
 Data: < ^e+)     c+)   > 10 5E 65 2B 29 02 00 00 D0 F2 63 2B 29 02 00 00 
{261} normal block at 0x000002292B6563B0, 16 bytes long.
 Data: < de+)           > C0 64 65 2B 29 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002292B656040, 16 bytes long.
 Data: < de+)           > 98 64 65 2B 29 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002292B650F20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000002292B655550, 16 bytes long.
 Data: <pde+)           > 70 64 65 2B 29 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002292B656470, 992 bytes long.
 Data: <PUe+)     e+)   > 50 55 65 2B 29 02 00 00 20 0F 65 2B 29 02 00 00 
{93} normal block at 0x000002292B651280, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000002292B64D580, 16 bytes long.
 Data: <pMe+)           > 70 4D 65 2B 29 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002292B654D70, 40 bytes long.
 Data: <  d+)     e+)   > 80 D5 64 2B 29 02 00 00 80 12 65 2B 29 02 00 00 
{70} normal block at 0x000002292B64D3A0, 16 bytes long.
 Data: <   _            > 80 EA 1F 5F F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002292B64D5D0, 16 bytes long.
 Data: <@  _            > 40 E9 1F 5F F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002292B64DD00, 16 bytes long.
 Data: < W _            > F8 57 1C 5F F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002292B64D350, 16 bytes long.
 Data: < W _            > D8 57 1C 5F F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002292B64D760, 16 bytes long.
 Data: <P  _            > 50 04 1C 5F F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002292B64DA30, 16 bytes long.
 Data: <0  _            > 30 04 1C 5F F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002292B64D8F0, 16 bytes long.
 Data: <   _            > E0 02 1C 5F F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002292B64D9E0, 16 bytes long.
 Data: <   _            > 10 04 1C 5F F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002292B64D990, 16 bytes long.
 Data: <p  _            > 70 04 1C 5F F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002292B64DBC0, 16 bytes long.
 Data: <   _            > 18 C0 1A 5F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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