Task 38583358
| Name | PFKFB3_A18_A03_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-4-5-RND2118_0 |
| Workunit | 31547502 |
| Created | 14 Dec 2025, 2:22:23 UTC |
| Sent | 14 Dec 2025, 2:22:25 UTC |
| Report deadline | 19 Dec 2025, 2:22:25 UTC |
| Received | 18 Dec 2025, 11:01:54 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 609841 |
| Run time | 23 hours 3 min 36 sec |
| CPU time | 19 hours 0 min |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 10,948.28 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 751.88 MB |
| Peak swap size | 8.54 GB |
| Peak disk usage | 4.20 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
02:24:21 (23932): wrapper (7.9.26016): starting
02:24:21 (23932): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A03_0.pdb
QB_A18_A03_0.xml
QB_A18_A03_equil.pdb
QB_A18_A03.inpcrd
QB_A18_A03_input.yaml
QB_A18_A03_mdlambda.pdb
QB_A18_A03_min.pdb
QB_A18_A03_npt.pdb
QB_A18_A03.pdb
QB_A18_A03.prmtop
QB_A18_A03_sys.xml
QB_A18_A03_therm.pdb
run.bat
run.sh
02:24:24 (23932): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:24:24 (23932): 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.
12:16:51 (7148): wrapper (7.9.26016): starting
12:16:51 (7148): 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
01:35:45 (7148): C:/Windows/system32/cmd.exe exited; CPU time 38356.328125
01:35:45 (7148): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 1176457532 bytes.
Dumping objects ->
{1817} normal block at 0x0000022CFC721380, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1806} normal block at 0x0000022CFC7214D0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1795} normal block at 0x0000022CFC721230, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1784} normal block at 0x0000022CFC721000, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1773} normal block at 0x0000022CFC720F90, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1742} normal block at 0x0000022CFC70CB10, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1731} normal block at 0x0000022CFC70B990, 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) : {1728} normal block at 0x0000022CFC725C80, 8 bytes long.
Data: < m , > 00 00 6D FC 2C 02 00 00
{1007} normal block at 0x0000022CFC70D6F0, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{308} normal block at 0x0000022CFC7255A0, 8 bytes long.
Data: <per , > 70 65 72 FC 2C 02 00 00
{299} normal block at 0x0000022CFC712A00, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x0000022CFC725460, 16 bytes long.
Data: <xdr , > 78 64 72 FC 2C 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000022CFC7258C0, 16 bytes long.
Data: <Pdr , > 50 64 72 FC 2C 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000022CFC7202C0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x0000022CFC725410, 16 bytes long.
Data: <(dr , > 28 64 72 FC 2C 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000022CFC725E60, 16 bytes long.
Data: < dr , > 00 64 72 FC 2C 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000022CFC725280, 16 bytes long.
Data: < cr , > D8 63 72 FC 2C 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000022CFC725C30, 16 bytes long.
Data: < cr , > B0 63 72 FC 2C 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000022CFC721310, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x0000022CFC725370, 16 bytes long.
Data: < r , > 88 17 72 FC 2C 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000022CFC720260, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x0000022CFC7251E0, 16 bytes long.
Data: <` r , > 60 17 72 FC 2C 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000022CFC725D20, 16 bytes long.
Data: <8 r , > 38 17 72 FC 2C 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000022CFC725E10, 16 bytes long.
Data: < r , > 10 17 72 FC 2C 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000022CFC725190, 16 bytes long.
Data: < r , > E8 16 72 FC 2C 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000022CFC725BE0, 16 bytes long.
Data: < r , > C0 16 72 FC 2C 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000022CFC725870, 16 bytes long.
Data: < r , > 98 16 72 FC 2C 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000022CFC7206E0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x0000022CFC725CD0, 16 bytes long.
Data: <p r , > 70 16 72 FC 2C 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000022CFC721670, 320 bytes long.
Data: < \r , r , > D0 5C 72 FC 2C 02 00 00 E0 06 72 FC 2C 02 00 00
{278} normal block at 0x0000022CFC7256E0, 16 bytes long.
Data: < cr , > 90 63 72 FC 2C 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000022CFC725820, 16 bytes long.
Data: <hcr , > 68 63 72 FC 2C 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000022CFC71FAE0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x0000022CFC725550, 16 bytes long.
Data: <@cr , > 40 63 72 FC 2C 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000022CFC71FB40, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x0000022CFC725A00, 16 bytes long.
Data: < br , > 88 62 72 FC 2C 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000022CFC725D70, 16 bytes long.
Data: <`br , > 60 62 72 FC 2C 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000022CFC7260E0, 16 bytes long.
Data: <8br , > 38 62 72 FC 2C 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000022CFC7253C0, 16 bytes long.
Data: < br , > 10 62 72 FC 2C 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000022CFC725320, 16 bytes long.
Data: < ar , > E8 61 72 FC 2C 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000022CFC7259B0, 16 bytes long.
Data: < ar , > C0 61 72 FC 2C 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000022CFC725960, 16 bytes long.
Data: < r , > A0 12 72 FC 2C 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000022CFC7212A0, 40 bytes long.
Data: <`Yr , p , > 60 59 72 FC 2C 02 00 00 10 CB 70 FC 2C 02 00 00
{264} normal block at 0x0000022CFC726090, 16 bytes long.
Data: < ar , > A0 61 72 FC 2C 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000022CFC725AA0, 16 bytes long.
Data: <xar , > 78 61 72 FC 2C 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000022CFC720860, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x0000022CFC725B90, 16 bytes long.
Data: <Par , > 50 61 72 FC 2C 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000022CFC726150, 992 bytes long.
Data: < [r , ` r , > 90 5B 72 FC 2C 02 00 00 60 08 72 FC 2C 02 00 00
{96} normal block at 0x0000022CFC7205C0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x0000022CFC71D8C0, 16 bytes long.
Data: < r , > F0 13 72 FC 2C 02 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x0000022CFC7213F0, 40 bytes long.
Data: < q , r , > C0 D8 71 FC 2C 02 00 00 C0 05 72 FC 2C 02 00 00
{73} normal block at 0x0000022CFC71E590, 16 bytes long.
Data: < 3 > 80 EA DA 33 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000022CFC71DDC0, 16 bytes long.
Data: <@ 3 > 40 E9 DA 33 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000022CFC71E4A0, 16 bytes long.
Data: < W 3 > F8 57 D7 33 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000022CFC71D870, 16 bytes long.
Data: < W 3 > D8 57 D7 33 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000022CFC71E360, 16 bytes long.
Data: <P 3 > 50 04 D7 33 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000022CFC71D9B0, 16 bytes long.
Data: <0 3 > 30 04 D7 33 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000022CFC71E5E0, 16 bytes long.
Data: < 3 > E0 02 D7 33 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000022CFC71E270, 16 bytes long.
Data: < 3 > 10 04 D7 33 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000022CFC71E2C0, 16 bytes long.
Data: <p 3 > 70 04 D7 33 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000022CFC71DFA0, 16 bytes long.
Data: < 3 > 18 C0 D5 33 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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