Task 38607338

Name	CDK2_A10_A01_r0_3-QUICO_ATM_GAFF2_NAGL_CDK2-0-6-RND5246_3
Workunit	31560786
Created	14 Apr 2026, 9:19:09 UTC
Sent	14 Apr 2026, 9:19:14 UTC
Report deadline	19 Apr 2026, 9:19:14 UTC
Received	14 Apr 2026, 22:59:51 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	638123
Run time	6 hours 13 min 25 sec
CPU time	5 hours 58 min 7 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	11,621.82 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	798.73 MB
Peak swap size	10.03 GB
Peak disk usage	3.08 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:10:36 (93544): wrapper (7.9.26016): starting
08:10:36 (93544): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A01_0.pdb
QB_A10_A01_0.xml
QB_A10_A01.inpcrd
QB_A10_A01_input.yaml
QB_A10_A01.pdb
QB_A10_A01.prmtop
QB_A10_A01_sys.xml
run.bat
run.sh
08:10:37 (93544): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:10:37 (93544): 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\2\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\2\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) : {3835400} normal block at 0x000001E0CBE3DFB0, 8 bytes long.
 Data: <        > 00 00 DB CB E0 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000001E0CBE2DA20, 1080 bytes long.
 Data: <                > B8 20 00 00 CD CD CD CD D8 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001E0CBE30BD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
12:38:42 (89272): wrapper (7.9.26016): starting
12:38:42 (89272): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1746} normal block at 0x00000250F80E5400, 8 bytes long.
 Data: <    P   > 00 00 08 F8 50 02 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x00000250F80E64E0, 1080 bytes long.
 Data: <D[              > 44 5B 01 00 CD CD CD CD B0 01 00 00 00 00 00 00 
Object dump complete.
15:00:08 (92080): wrapper (7.9.26016): starting
15:00:08 (92080): 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\2\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
18:58:50 (92080): C:/Windows/system32/cmd.exe exited; CPU time 13741.406250
18:58:50 (92080): 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: 89668 bytes.
Total allocations: 591338306 bytes.
Dumping objects ->
{1834} normal block at 0x000001E222A24D50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1823} normal block at 0x000001E222A249D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1812} normal block at 0x000001E222A24CE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1801} normal block at 0x000001E222A24C70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1790} normal block at 0x000001E222A25060, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1759} normal block at 0x000001E222A0FCE0, 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) : {1746} normal block at 0x000001E222A25A20, 8 bytes long.
 Data: <   "    > 00 00 F1 22 E2 01 00 00 
{305} normal block at 0x000001E222A25ED0, 8 bytes long.
 Data: <Pi "    > 50 69 A2 22 E2 01 00 00 
{296} normal block at 0x000001E222A12780, 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 0x000001E222A25570, 16 bytes long.
 Data: <Xh "            > 58 68 A2 22 E2 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E222A261A0, 16 bytes long.
 Data: <0h "            > 30 68 A2 22 E2 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E222A21880, 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 0x000001E222A26470, 16 bytes long.
 Data: < h "            > 08 68 A2 22 E2 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E222A257F0, 16 bytes long.
 Data: < g "            > E0 67 A2 22 E2 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E222A26060, 16 bytes long.
 Data: < g "            > B8 67 A2 22 E2 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E222A26010, 16 bytes long.
 Data: < g "            > 90 67 A2 22 E2 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E222A24960, 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 0x000001E222A25CF0, 16 bytes long.
 Data: <   "            > B8 F8 A0 22 E2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E222A21820, 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 0x000001E222A25CA0, 16 bytes long.
 Data: <   "            > 90 F8 A0 22 E2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E222A25C50, 16 bytes long.
 Data: <h  "            > 68 F8 A0 22 E2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E222A25AC0, 16 bytes long.
 Data: <@  "            > 40 F8 A0 22 E2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E222A25C00, 16 bytes long.
 Data: <   "            > 18 F8 A0 22 E2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E222A25E80, 16 bytes long.
 Data: <   "            > F0 F7 A0 22 E2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E222A255C0, 16 bytes long.
 Data: <   "            > C8 F7 A0 22 E2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E222A217C0, 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 0x000001E222A257A0, 16 bytes long.
 Data: <   "            > A0 F7 A0 22 E2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E222A0F7A0, 320 bytes long.
 Data: < W "       "    > A0 57 A2 22 E2 01 00 00 C0 17 A2 22 E2 01 00 00 
{275} normal block at 0x000001E222A26100, 16 bytes long.
 Data: <pg "            > 70 67 A2 22 E2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E222A25BB0, 16 bytes long.
 Data: <Hg "            > 48 67 A2 22 E2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E222A218E0, 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 0x000001E222A25660, 16 bytes long.
 Data: < g "            > 20 67 A2 22 E2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E222A21760, 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 0x000001E222A26380, 16 bytes long.
 Data: <hf "            > 68 66 A2 22 E2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E222A25840, 16 bytes long.
 Data: <@f "            > 40 66 A2 22 E2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E222A25750, 16 bytes long.
 Data: < f "            > 18 66 A2 22 E2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E222A26420, 16 bytes long.
 Data: < e "            > F0 65 A2 22 E2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E222A25FC0, 16 bytes long.
 Data: < e "            > C8 65 A2 22 E2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E222A260B0, 16 bytes long.
 Data: < e "            > A0 65 A2 22 E2 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E222A25610, 16 bytes long.
 Data: < J "            > B0 4A A2 22 E2 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E222A24AB0, 40 bytes long.
 Data: < V "       "    > 10 56 A2 22 E2 01 00 00 E0 FC A0 22 E2 01 00 00 
{261} normal block at 0x000001E222A26150, 16 bytes long.
 Data: < e "            > 80 65 A2 22 E2 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E222A25F20, 16 bytes long.
 Data: <Xe "            > 58 65 A2 22 E2 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E222A21520, 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 0x000001E222A259D0, 16 bytes long.
 Data: <0e "            > 30 65 A2 22 E2 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E222A26530, 992 bytes long.
 Data: < Y "       "    > D0 59 A2 22 E2 01 00 00 20 15 A2 22 E2 01 00 00 
{93} normal block at 0x000001E222A210A0, 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 0x000001E222A1DE70, 16 bytes long.
 Data: < O "            > 10 4F A2 22 E2 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001E222A24F10, 40 bytes long.
 Data: <p  "       "    > 70 DE A1 22 E2 01 00 00 A0 10 A2 22 E2 01 00 00 
{70} normal block at 0x000001E222A1D880, 16 bytes long.
 Data: <  V             > 80 EA 56 DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E222A1DD80, 16 bytes long.
 Data: <@ V             > 40 E9 56 DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E222A1D600, 16 bytes long.
 Data: < WS             > F8 57 53 DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E222A1D1F0, 16 bytes long.
 Data: < WS             > D8 57 53 DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E222A1E000, 16 bytes long.
 Data: <P S             > 50 04 53 DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E222A1D420, 16 bytes long.
 Data: <0 S             > 30 04 53 DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E222A1D9C0, 16 bytes long.
 Data: <  S             > E0 02 53 DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E222A1D470, 16 bytes long.
 Data: <  S             > 10 04 53 DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E222A1DEC0, 16 bytes long.
 Data: <p S             > 70 04 53 DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E222A1D5B0, 16 bytes long.
 Data: <  Q             > 18 C0 51 DE F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>