Task 38609667

Name	CDK2_A10_A01_r0_5-QUICO_ATM_GAFF2_NAGL_CDK2-1-6-RND5924_0
Workunit	31562683
Created	15 Apr 2026, 1:45:31 UTC
Sent	15 Apr 2026, 1:45:35 UTC
Report deadline	20 Apr 2026, 1:45:35 UTC
Received	18 Apr 2026, 19:23:33 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	606795
Run time	1 days 4 hours 32 min 1 sec
CPU time	1 days 4 hours 32 min 1 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	12,744.79 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	720.43 MB
Peak swap size	5.48 GB
Peak disk usage	3.14 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
00:35:27 (33660): wrapper (7.9.26016): starting
00:35:27 (33660): 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
00:35:29 (33660): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:35:29 (33660): 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) : {3835141} normal block at 0x00000223CEEDE8D0, 8 bytes long.
 Data: <    #   > 00 00 E9 CE 23 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x00000223CEECD7D0, 1080 bytes long.
 Data: < }      d       > 94 7D 00 00 CD CD CD CD 64 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000223CEED2AA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
08:01:27 (41484): wrapper (7.9.26016): starting
08:01:27 (41484): 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
13:23:07 (41484): C:/Windows/system32/cmd.exe exited; CPU time 102721.390625
13:23:07 (41484): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 2258274940 bytes.
Dumping objects ->
{1576} normal block at 0x000001E4BF2D5030, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1565} normal block at 0x000001E4BF2D4BD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1554} normal block at 0x000001E4BF2D4CB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1543} normal block at 0x000001E4BF2D50A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1532} normal block at 0x000001E4BF2D5110, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1501} normal block at 0x000001E4BF2BE6F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1490} normal block at 0x000001E4BF2BB5E0, 140 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) : {1487} normal block at 0x000001E4BF2D5B40, 8 bytes long.
 Data: <  [     > 00 00 5B BF E4 01 00 00 
{887} normal block at 0x000001E4BF2BDAB0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{305} normal block at 0x000001E4BF2D5E60, 8 bytes long.
 Data: <Pg-     > 50 67 2D BF E4 01 00 00 
{296} normal block at 0x000001E4BF2C08E0, 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 0x000001E4BF2D5AA0, 16 bytes long.
 Data: <Xf-             > 58 66 2D BF E4 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E4BF2D5CD0, 16 bytes long.
 Data: <0f-             > 30 66 2D BF E4 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E4BF2D13C0, 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 0x000001E4BF2D5D70, 16 bytes long.
 Data: < f-             > 08 66 2D BF E4 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E4BF2D6180, 16 bytes long.
 Data: < e-             > E0 65 2D BF E4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E4BF2D53C0, 16 bytes long.
 Data: < e-             > B8 65 2D BF E4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E4BF2D6270, 16 bytes long.
 Data: < e-             > 90 65 2D BF E4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E4BF2D4D20, 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 0x000001E4BF2D6130, 16 bytes long.
 Data: <  ,             > C8 0C 2C BF E4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E4BF2D08E0, 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 0x000001E4BF2D6220, 16 bytes long.
 Data: <  ,             > A0 0C 2C BF E4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E4BF2D5D20, 16 bytes long.
 Data: <x ,             > 78 0C 2C BF E4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E4BF2D5C80, 16 bytes long.
 Data: <P ,             > 50 0C 2C BF E4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E4BF2D5C30, 16 bytes long.
 Data: <( ,             > 28 0C 2C BF E4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E4BF2D5A50, 16 bytes long.
 Data: <  ,             > 00 0C 2C BF E4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E4BF2D58C0, 16 bytes long.
 Data: <  ,             > D8 0B 2C BF E4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E4BF2D0CA0, 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 0x000001E4BF2D5690, 16 bytes long.
 Data: <  ,             > B0 0B 2C BF E4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E4BF2C0BB0, 320 bytes long.
 Data: < V-       -     > 90 56 2D BF E4 01 00 00 A0 0C 2D BF E4 01 00 00 
{275} normal block at 0x000001E4BF2D5BE0, 16 bytes long.
 Data: <pe-             > 70 65 2D BF E4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E4BF2D5780, 16 bytes long.
 Data: <He-             > 48 65 2D BF E4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E4BF2D07C0, 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 0x000001E4BF2D5460, 16 bytes long.
 Data: < e-             > 20 65 2D BF E4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E4BF2D0C40, 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 0x000001E4BF2D54B0, 16 bytes long.
 Data: <hd-             > 68 64 2D BF E4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E4BF2D6040, 16 bytes long.
 Data: <@d-             > 40 64 2D BF E4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E4BF2D5FF0, 16 bytes long.
 Data: < d-             > 18 64 2D BF E4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E4BF2D5F50, 16 bytes long.
 Data: < c-             > F0 63 2D BF E4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E4BF2D5A00, 16 bytes long.
 Data: < c-             > C8 63 2D BF E4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E4BF2D59B0, 16 bytes long.
 Data: < c-             > A0 63 2D BF E4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E4BF2D5960, 16 bytes long.
 Data: < O-             > C0 4F 2D BF E4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E4BF2D4FC0, 40 bytes long.
 Data: <`Y-       +     > 60 59 2D BF E4 01 00 00 F0 E6 2B BF E4 01 00 00 
{261} normal block at 0x000001E4BF2D5870, 16 bytes long.
 Data: < c-             > 80 63 2D BF E4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E4BF2D55F0, 16 bytes long.
 Data: <Xc-             > 58 63 2D BF E4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E4BF2D1360, 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 0x000001E4BF2D5730, 16 bytes long.
 Data: <0c-             > 30 63 2D BF E4 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E4BF2D6330, 992 bytes long.
 Data: <0W-     ` -     > 30 57 2D BF E4 01 00 00 60 13 2D BF E4 01 00 00 
{93} normal block at 0x000001E4BF2D1060, 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 0x000001E4BF2CD070, 16 bytes long.
 Data: <  +             > 80 E6 2B BF E4 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001E4BF2BE680, 40 bytes long.
 Data: <p ,     ` -     > 70 D0 2C BF E4 01 00 00 60 10 2D BF E4 01 00 00 
{70} normal block at 0x000001E4BF2CD480, 16 bytes long.
 Data: <                > 80 EA F7 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E4BF2CD390, 16 bytes long.
 Data: <@               > 40 E9 F7 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E4BF2CD340, 16 bytes long.
 Data: < W              > F8 57 F4 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E4BF2CD660, 16 bytes long.
 Data: < W              > D8 57 F4 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E4BF2CD200, 16 bytes long.
 Data: <P               > 50 04 F4 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E4BF2CCFD0, 16 bytes long.
 Data: <0               > 30 04 F4 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E4BF2CD8E0, 16 bytes long.
 Data: <                > E0 02 F4 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E4BF2CD110, 16 bytes long.
 Data: <                > 10 04 F4 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E4BF2CD6B0, 16 bytes long.
 Data: <p               > 70 04 F4 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E4BF2CD890, 16 bytes long.
 Data: <                > 18 C0 F2 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>