Task 38621807

Name	CDK2_A15_A01_r0_1-QUICO_ATM_GAFF2_NAGL_CDK2-5-6-RND5703_0
Workunit	31572653
Created	20 Apr 2026, 11:30:54 UTC
Sent	20 Apr 2026, 11:30:56 UTC
Report deadline	25 Apr 2026, 11:30:56 UTC
Received	20 Apr 2026, 17:50:49 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	649774
Run time	4 hours 48 min 8 sec
CPU time	4 hours 45 min 21 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	20,852.78 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	795.80 MB
Peak swap size	7.03 GB
Peak disk usage	3.15 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
05:31:49 (11296): wrapper (7.9.26016): starting
05:31:49 (11296): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A01_0.pdb
QB_A15_A01_0.xml
QB_A15_A01.inpcrd
QB_A15_A01_input.yaml
QB_A15_A01.pdb
QB_A15_A01.prmtop
QB_A15_A01_sys.xml
run.bat
run.sh
05:31:50 (11296): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:31:50 (11296): 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) : {3835503} normal block at 0x0000026AA8F2EB90, 8 bytes long.
 Data: <    j   > 00 00 ED A8 6A 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x0000026AA8F1D940, 1080 bytes long.
 Data: < $              > 90 24 00 00 CD CD CD CD 00 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000026AA8F20BF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
09:25:14 (21528): wrapper (7.9.26016): starting
09:25:14 (21528): 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
11:50:11 (21528): C:/Windows/system32/cmd.exe exited; CPU time 8751.437500
11:50:11 (21528): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 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: 122456314 bytes.
Dumping objects ->
{1939} normal block at 0x000001B52DE25070, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1928} normal block at 0x000001B52DE25460, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1917} normal block at 0x000001B52DE253F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1906} normal block at 0x000001B52DE25230, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1895} normal block at 0x000001B52DE25380, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1864} normal block at 0x000001B52DE100A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1853} normal block at 0x000001B52DE0F080, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {1850} normal block at 0x000001B52DE26660, 8 bytes long.
 Data: <  *.    > 00 00 2A 2E B5 01 00 00 
{1056} normal block at 0x000001B52DE0E6C0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{304} normal block at 0x000001B52DE263E0, 8 bytes long.
 Data: < o -    > F0 6F E2 2D B5 01 00 00 
{295} normal block at 0x000001B52DE124E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001B52DE26390, 16 bytes long.
 Data: < n -            > F8 6E E2 2D B5 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B52DE26340, 16 bytes long.
 Data: < n -            > D0 6E E2 2D B5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B52DE1FC70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001B52DE25DA0, 16 bytes long.
 Data: < n -            > A8 6E E2 2D B5 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B52DE26200, 16 bytes long.
 Data: < n -            > 80 6E E2 2D B5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B52DE26B10, 16 bytes long.
 Data: <Xn -            > 58 6E E2 2D B5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B52DE25D00, 16 bytes long.
 Data: <0n -            > 30 6E E2 2D B5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B52DE252A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001B52DE26AC0, 16 bytes long.
 Data: <   -            > 98 F4 E0 2D B5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B52DE1FA30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001B52DE25FD0, 16 bytes long.
 Data: <p  -            > 70 F4 E0 2D B5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B52DE26250, 16 bytes long.
 Data: <H  -            > 48 F4 E0 2D B5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B52DE264D0, 16 bytes long.
 Data: <   -            > 20 F4 E0 2D B5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B52DE26840, 16 bytes long.
 Data: <   -            > F8 F3 E0 2D B5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B52DE26A20, 16 bytes long.
 Data: <   -            > D0 F3 E0 2D B5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B52DE25CB0, 16 bytes long.
 Data: <   -            > A8 F3 E0 2D B5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B52DE204B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001B52DE25D50, 16 bytes long.
 Data: <   -            > 80 F3 E0 2D B5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B52DE0F380, 320 bytes long.
 Data: <P] -       -    > 50 5D E2 2D B5 01 00 00 B0 04 E2 2D B5 01 00 00 
{274} normal block at 0x000001B52DE25C60, 16 bytes long.
 Data: < n -            > 10 6E E2 2D B5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B52DE261B0, 16 bytes long.
 Data: < m -            > E8 6D E2 2D B5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B52DE1F730, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001B52DE262F0, 16 bytes long.
 Data: < m -            > C0 6D E2 2D B5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B52DE20630, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001B52DE26700, 16 bytes long.
 Data: < m -            > 08 6D E2 2D B5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B52DE26480, 16 bytes long.
 Data: < l -            > E0 6C E2 2D B5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B52DE26160, 16 bytes long.
 Data: < l -            > B8 6C E2 2D B5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B52DE25DF0, 16 bytes long.
 Data: < l -            > 90 6C E2 2D B5 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B52DE25F30, 16 bytes long.
 Data: <hl -            > 68 6C E2 2D B5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B52DE26A70, 16 bytes long.
 Data: <@l -            > 40 6C E2 2D B5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B52DE25E40, 16 bytes long.
 Data: < Q -            > C0 51 E2 2D B5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B52DE251C0, 40 bytes long.
 Data: <@^ -       -    > 40 5E E2 2D B5 01 00 00 A0 00 E1 2D B5 01 00 00 
{260} normal block at 0x000001B52DE26750, 16 bytes long.
 Data: < l -            > 20 6C E2 2D B5 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B52DE262A0, 16 bytes long.
 Data: < k -            > F8 6B E2 2D B5 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B52DE20090, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001B52DE26430, 16 bytes long.
 Data: < k -            > D0 6B E2 2D B5 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001B52DE26BD0, 992 bytes long.
 Data: <0d -       -    > 30 64 E2 2D B5 01 00 00 90 00 E2 2D B5 01 00 00 
{92} normal block at 0x000001B52DE20450, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001B52DE1D850, 16 bytes long.
 Data: <   -            > 10 F0 E0 2D B5 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001B52DE0F010, 40 bytes long.
 Data: <P  -    P  -    > 50 D8 E1 2D B5 01 00 00 50 04 E2 2D B5 01 00 00 
{69} normal block at 0x000001B52DE1DA80, 16 bytes long.
 Data: <                > 80 EA E9 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B52DE1D4E0, 16 bytes long.
 Data: <@               > 40 E9 E9 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B52DE1DBC0, 16 bytes long.
 Data: < W              > F8 57 E6 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B52DE1D490, 16 bytes long.
 Data: < W              > D8 57 E6 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B52DE1DF30, 16 bytes long.
 Data: <P               > 50 04 E6 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B52DE1DD00, 16 bytes long.
 Data: <0               > 30 04 E6 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B52DE1DC10, 16 bytes long.
 Data: <                > E0 02 E6 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B52DE1DB70, 16 bytes long.
 Data: <                > 10 04 E6 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B52DE1D440, 16 bytes long.
 Data: <p               > 70 04 E6 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B52DE1D580, 16 bytes long.
 Data: <                > 18 C0 E4 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>