Task 38581232
| Name | PFKFB3_A28_A32_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND7725_0 |
| Workunit | 31545758 |
| Created | 12 Dec 2025, 10:40:03 UTC |
| Sent | 12 Dec 2025, 10:40:05 UTC |
| Report deadline | 17 Dec 2025, 10:40:05 UTC |
| Received | 14 Dec 2025, 2:30:34 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 647686 |
| Run time | 5 hours 58 min 58 sec |
| CPU time | 5 hours 41 min 20 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 22,127.67 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 787.04 MB |
| Peak swap size | 7.06 GB |
| Peak disk usage | 3.64 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:58:18 (22444): wrapper (7.9.26016): starting
03:58:18 (22444): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A32_0.pdb
QB_A28_A32_0.xml
QB_A28_A32_equil.pdb
QB_A28_A32.inpcrd
QB_A28_A32_input.yaml
QB_A28_A32_mdlambda.pdb
QB_A28_A32_min.pdb
QB_A28_A32_npt.pdb
QB_A28_A32.pdb
QB_A28_A32.prmtop
QB_A28_A32_sys.xml
QB_A28_A32_therm.pdb
run.bat
run.sh
03:58:39 (22444): Library/usr/bin/tar.exe exited; CPU time 0.250000
03:58:39 (22444): 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\1\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\1\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) : {3835611} normal block at 0x000002A0AFFDE710, 8 bytes long.
Data: < I > 00 00 49 B0 A0 02 00 00
..\lib\diagnostics_win.cpp(417) : {3834068} normal block at 0x000002A0B20E6A10, 1080 bytes long.
Data: <lJ > 6C 4A 00 00 CD CD CD CD D0 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000002A0AFFD25E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
10:16:02 (26196): wrapper (7.9.26016): starting
10:16:02 (26196): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ C:\ProgramData\BOINC\slots\1\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
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
10:53:36 (26196): C:/Windows/system32/cmd.exe exited; CPU time 2078.765625
10:53:36 (26196): 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: 40632516 bytes.
Dumping objects ->
{1940} normal block at 0x000001DB3A7F5800, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1929} normal block at 0x000001DB3A7F5DB0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1918} normal block at 0x000001DB3A7F58E0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1907} normal block at 0x000001DB3A7F5B80, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1896} normal block at 0x000001DB3A7F5790, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1865} normal block at 0x000001DB3A7DE530, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1854} normal block at 0x000001DB3A7DED80, 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) : {1851} normal block at 0x000001DB3A7F7000, 8 bytes long.
Data: < t: > 00 00 74 3A DB 01 00 00
{1058} normal block at 0x000001DB3A7DDB60, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{309} normal block at 0x000001DB3A7F66F0, 8 bytes long.
Data: < w : > 10 77 7F 3A DB 01 00 00
{300} normal block at 0x000001DB3A7E2D00, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x000001DB3A7F6D30, 16 bytes long.
Data: < v : > 18 76 7F 3A DB 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001DB3A7F66A0, 16 bytes long.
Data: < u : > F0 75 7F 3A DB 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001DB3A7F04B0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x000001DB3A7F6510, 16 bytes long.
Data: < u : > C8 75 7F 3A DB 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001DB3A7F6470, 16 bytes long.
Data: < u : > A0 75 7F 3A DB 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001DB3A7F6880, 16 bytes long.
Data: <xu : > 78 75 7F 3A DB 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001DB3A7F6CE0, 16 bytes long.
Data: <Pu : > 50 75 7F 3A DB 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001DB3A7F5D40, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x000001DB3A7F6C90, 16 bytes long.
Data: < }: > B8 BD 7D 3A DB 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001DB3A7F02D0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x000001DB3A7F6F10, 16 bytes long.
Data: < }: > 90 BD 7D 3A DB 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001DB3A7F6BF0, 16 bytes long.
Data: <h }: > 68 BD 7D 3A DB 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001DB3A7F6650, 16 bytes long.
Data: <@ }: > 40 BD 7D 3A DB 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001DB3A7F6920, 16 bytes long.
Data: < }: > 18 BD 7D 3A DB 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001DB3A7F6330, 16 bytes long.
Data: < }: > F0 BC 7D 3A DB 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001DB3A7F6AB0, 16 bytes long.
Data: < }: > C8 BC 7D 3A DB 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001DB3A7F0C30, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x000001DB3A7F69C0, 16 bytes long.
Data: < }: > A0 BC 7D 3A DB 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001DB3A7DBCA0, 320 bytes long.
Data: < i : 0 : > C0 69 7F 3A DB 01 00 00 30 0C 7F 3A DB 01 00 00
{279} normal block at 0x000001DB3A7F6BA0, 16 bytes long.
Data: <0u : > 30 75 7F 3A DB 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001DB3A7F6830, 16 bytes long.
Data: < u : > 08 75 7F 3A DB 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001DB3A7F0450, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x000001DB3A7F67E0, 16 bytes long.
Data: < t : > E0 74 7F 3A DB 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001DB3A7F0AB0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x000001DB3A7F71E0, 16 bytes long.
Data: <(t : > 28 74 7F 3A DB 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001DB3A7F7190, 16 bytes long.
Data: < t : > 00 74 7F 3A DB 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001DB3A7F7280, 16 bytes long.
Data: < s : > D8 73 7F 3A DB 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001DB3A7F6B50, 16 bytes long.
Data: < s : > B0 73 7F 3A DB 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001DB3A7F7140, 16 bytes long.
Data: < s : > 88 73 7F 3A DB 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001DB3A7F6600, 16 bytes long.
Data: <`s : > 60 73 7F 3A DB 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001DB3A7F6B00, 16 bytes long.
Data: <pX : > 70 58 7F 3A DB 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001DB3A7F5870, 40 bytes long.
Data: < k : 0 }: > 00 6B 7F 3A DB 01 00 00 30 E5 7D 3A DB 01 00 00
{265} normal block at 0x000001DB3A7F6D80, 16 bytes long.
Data: <@s : > 40 73 7F 3A DB 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001DB3A7F6FB0, 16 bytes long.
Data: < s : > 18 73 7F 3A DB 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001DB3A7F0990, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x000001DB3A7F6790, 16 bytes long.
Data: < r : > F0 72 7F 3A DB 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001DB3A7F72F0, 992 bytes long.
Data: < g : : > 90 67 7F 3A DB 01 00 00 90 09 7F 3A DB 01 00 00
{97} normal block at 0x000001DB3A7F0E10, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x000001DB3A7EE310, 16 bytes long.
Data: < }: > C0 E4 7D 3A DB 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000001DB3A7DE4C0, 40 bytes long.
Data: < ~: : > 10 E3 7E 3A DB 01 00 00 10 0E 7F 3A DB 01 00 00
{72} normal block at 0x000001DB3A7EE9F0, 16 bytes long.
Data: < 7 > 80 EA 37 B4 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001DB3A7EE540, 16 bytes long.
Data: <@ 7 > 40 E9 37 B4 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001DB3A7EEB30, 16 bytes long.
Data: < W4 > F8 57 34 B4 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001DB3A7EE8B0, 16 bytes long.
Data: < W4 > D8 57 34 B4 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001DB3A7EE630, 16 bytes long.
Data: <P 4 > 50 04 34 B4 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001DB3A7EE4F0, 16 bytes long.
Data: <0 4 > 30 04 34 B4 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001DB3A7EDF00, 16 bytes long.
Data: < 4 > E0 02 34 B4 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001DB3A7EE2C0, 16 bytes long.
Data: < 4 > 10 04 34 B4 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001DB3A7EDC30, 16 bytes long.
Data: <p 4 > 70 04 34 B4 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001DB3A7EE3B0, 16 bytes long.
Data: < 2 > 18 C0 32 B4 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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