Task 38624606

Name	CDK2_A07_A10_r0_3-QUICO_ATM_GAFF2_NAGL_CDK2-5-6-RND1356_1
Workunit	31569371
Created	23 Apr 2026, 7:10:06 UTC
Sent	23 Apr 2026, 7:10:08 UTC
Report deadline	28 Apr 2026, 7:10:08 UTC
Received	23 Apr 2026, 19:25:26 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	580989
Run time	6 hours 57 min 24 sec
CPU time	6 hours 57 min 24 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	31,243.21 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	853.26 MB
Peak swap size	13.10 GB
Peak disk usage	3.16 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:33:07 (34564): wrapper (7.9.26016): starting
12:33:07 (34564): 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
12:33:08 (34564): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:33:08 (34564): 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\4\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\4\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) : {3835162} normal block at 0x000001B48ADD6C70, 8 bytes long.
 Data: <        > 00 00 D4 8A B4 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000001B48C9AEAF0, 1080 bytes long.
 Data: < F              > FC 46 00 00 CD CD CD CD B8 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001B48ADE15C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
16:58:32 (34548): wrapper (7.9.26016): starting
16:58:32 (34548): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ya existe el subdirectorio o el archivo C:\ProgramData\BOINC\slots\4\tmp.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1509} normal block at 0x0000020CAB0F32E0, 8 bytes long.
 Data: <        > 00 00 05 AB 0C 02 00 00 
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x0000020CAB0F3810, 1080 bytes long.
 Data: <pe      H       > 70 65 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
18:58:21 (29072): wrapper (7.9.26016): starting
18:58:21 (29072): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ya existe el subdirectorio o el archivo C:\ProgramData\BOINC\slots\4\tmp.
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
21:25:03 (29072): C:/Windows/system32/cmd.exe exited; CPU time 8809.578125
21:25:03 (29072): 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: 118242950 bytes.
Dumping objects ->
{1597} normal block at 0x0000020BFC45E7A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1586} normal block at 0x0000020BFC45EA40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1575} normal block at 0x0000020BFC45E730, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1564} normal block at 0x0000020BFC45E8F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1553} normal block at 0x0000020BFC45ECE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1522} normal block at 0x0000020BFC44AA90, 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) : {1509} normal block at 0x0000020BFC464BF0, 8 bytes long.
 Data: <  C     > 00 00 43 FC 0B 02 00 00 
{304} normal block at 0x0000020BFC464150, 8 bytes long.
 Data: < QF     > C0 51 46 FC 0B 02 00 00 
{295} normal block at 0x0000020BFC463CE0, 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 0x0000020BFC464970, 16 bytes long.
 Data: < PF             > C8 50 46 FC 0B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020BFC464420, 16 bytes long.
 Data: < PF             > A0 50 46 FC 0B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020BFC45DB20, 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 0x0000020BFC4646F0, 16 bytes long.
 Data: <xPF             > 78 50 46 FC 0B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020BFC464AB0, 16 bytes long.
 Data: <PPF             > 50 50 46 FC 0B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020BFC4643D0, 16 bytes long.
 Data: <(PF             > 28 50 46 FC 0B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020BFC464100, 16 bytes long.
 Data: < PF             > 00 50 46 FC 0B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020BFC45EC00, 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 0x0000020BFC4640B0, 16 bytes long.
 Data: <x<F             > 78 3C 46 FC 0B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020BFC45CE00, 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 0x0000020BFC464330, 16 bytes long.
 Data: <P<F             > 50 3C 46 FC 0B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020BFC464010, 16 bytes long.
 Data: <(<F             > 28 3C 46 FC 0B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020BFC463F70, 16 bytes long.
 Data: < <F             > 00 3C 46 FC 0B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020BFC464290, 16 bytes long.
 Data: < ;F             > D8 3B 46 FC 0B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020BFC463F20, 16 bytes long.
 Data: < ;F             > B0 3B 46 FC 0B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020BFC464060, 16 bytes long.
 Data: < ;F             > 88 3B 46 FC 0B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020BFC45D2E0, 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 0x0000020BFC464650, 16 bytes long.
 Data: <`;F             > 60 3B 46 FC 0B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020BFC463B60, 320 bytes long.
 Data: <PFF       E     > 50 46 46 FC 0B 02 00 00 E0 D2 45 FC 0B 02 00 00 
{274} normal block at 0x0000020BFC463E80, 16 bytes long.
 Data: < OF             > E0 4F 46 FC 0B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020BFC464380, 16 bytes long.
 Data: < OF             > B8 4F 46 FC 0B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020BFC45D400, 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 0x0000020BFC464CE0, 16 bytes long.
 Data: < OF             > 90 4F 46 FC 0B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020BFC45DA60, 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 0x0000020BFC464600, 16 bytes long.
 Data: < NF             > D8 4E 46 FC 0B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020BFC463ED0, 16 bytes long.
 Data: < NF             > B0 4E 46 FC 0B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020BFC4647E0, 16 bytes long.
 Data: < NF             > 88 4E 46 FC 0B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020BFC4642E0, 16 bytes long.
 Data: <`NF             > 60 4E 46 FC 0B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020BFC464510, 16 bytes long.
 Data: <8NF             > 38 4E 46 FC 0B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020BFC463E30, 16 bytes long.
 Data: < NF             > 10 4E 46 FC 0B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020BFC464D30, 16 bytes long.
 Data: <  E             > D0 E9 45 FC 0B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020BFC45E9D0, 40 bytes long.
 Data: <0MF       D     > 30 4D 46 FC 0B 02 00 00 90 AA 44 FC 0B 02 00 00 
{260} normal block at 0x0000020BFC464740, 16 bytes long.
 Data: < MF             > F0 4D 46 FC 0B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020BFC464920, 16 bytes long.
 Data: < MF             > C8 4D 46 FC 0B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020BFC45D700, 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 0x0000020BFC464880, 16 bytes long.
 Data: < MF             > A0 4D 46 FC 0B 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000020BFC464DA0, 992 bytes long.
 Data: < HF       E     > 80 48 46 FC 0B 02 00 00 00 D7 45 FC 0B 02 00 00 
{92} normal block at 0x0000020BFC45DC40, 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 0x0000020BFC458A70, 16 bytes long.
 Data: <  E             > 80 E8 45 FC 0B 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000020BFC45E880, 40 bytes long.
 Data: <p E     @ E     > 70 8A 45 FC 0B 02 00 00 40 DC 45 FC 0B 02 00 00 
{69} normal block at 0x0000020BFC458390, 16 bytes long.
 Data: <                > 80 EA 0A BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020BFC458070, 16 bytes long.
 Data: <@               > 40 E9 0A BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020BFC4588E0, 16 bytes long.
 Data: < W              > F8 57 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020BFC458ED0, 16 bytes long.
 Data: < W              > D8 57 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020BFC458D40, 16 bytes long.
 Data: <P               > 50 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020BFC458430, 16 bytes long.
 Data: <0               > 30 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020BFC4583E0, 16 bytes long.
 Data: <                > E0 02 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020BFC458C00, 16 bytes long.
 Data: <                > 10 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020BFC458B60, 16 bytes long.
 Data: <p               > 70 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020BFC458FC0, 16 bytes long.
 Data: <                > 18 C0 05 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>