Task 38584680
| Name | PFKFB3_A39_A10_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-4-5-RND7400_0 |
| Workunit | 31548219 |
| Created | 17 Dec 2025, 21:00:39 UTC |
| Sent | 17 Dec 2025, 21:00:48 UTC |
| Report deadline | 22 Dec 2025, 21:00:48 UTC |
| Received | 18 Dec 2025, 11:16:45 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 630191 |
| Run time | 7 hours 31 min 5 sec |
| CPU time | 7 hours 22 min 40 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 15,396.66 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 821.88 MB |
| Peak swap size | 13.02 GB |
| Peak disk usage | 3.69 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
22:02:28 (92856): wrapper (7.9.26016): starting
22:02:28 (92856): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A10_0.pdb
QB_A39_A10_0.xml
QB_A39_A10_equil.pdb
QB_A39_A10.inpcrd
QB_A39_A10_input.yaml
QB_A39_A10_mdlambda.pdb
QB_A39_A10_min.pdb
QB_A39_A10_npt.pdb
QB_A39_A10.pdb
QB_A39_A10.prmtop
QB_A39_A10_sys.xml
QB_A39_A10_therm.pdb
run.bat
run.sh
22:02:32 (92856): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:02:32 (92856): 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\29\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\29\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.
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
^C06:09:37 (25168): wrapper (7.9.26016): starting
06:09:37 (25168): 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\29\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
06:12:35 (25168): C:/Windows/system32/cmd.exe exited; CPU time 50.718750
06:12:35 (25168): 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: 2850507 bytes.
Dumping objects ->
{1900} normal block at 0x000002110C7454A0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1889} normal block at 0x000002110C745B30, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1878} normal block at 0x000002110C745580, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1867} normal block at 0x000002110C745900, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1856} normal block at 0x000002110C745820, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1825} normal block at 0x000002110C72F770, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1814} normal block at 0x000002110C72B9C0, 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) : {1811} normal block at 0x000002110C746D10, 8 bytes long.
Data: < p > 00 00 70 0C 11 02 00 00
{1051} normal block at 0x000002110C7307F0, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{307} normal block at 0x000002110C746040, 8 bytes long.
Data: < tt > 20 74 74 0C 11 02 00 00
{298} normal block at 0x000002110C732140, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000002110C746360, 16 bytes long.
Data: <(st > 28 73 74 0C 11 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002110C746D60, 16 bytes long.
Data: < st > 00 73 74 0C 11 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002110C73FDD0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000002110C7469F0, 16 bytes long.
Data: < rt > D8 72 74 0C 11 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002110C746AE0, 16 bytes long.
Data: < rt > B0 72 74 0C 11 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002110C746EF0, 16 bytes long.
Data: < rt > 88 72 74 0C 11 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002110C746680, 16 bytes long.
Data: <`rt > 60 72 74 0C 11 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002110C745890, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000002110C7465E0, 16 bytes long.
Data: <h t > 68 19 74 0C 11 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002110C740370, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000002110C746400, 16 bytes long.
Data: <@ t > 40 19 74 0C 11 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002110C746CC0, 16 bytes long.
Data: < t > 18 19 74 0C 11 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002110C746900, 16 bytes long.
Data: < t > F0 18 74 0C 11 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002110C746450, 16 bytes long.
Data: < t > C8 18 74 0C 11 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002110C746BD0, 16 bytes long.
Data: < t > A0 18 74 0C 11 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002110C746A40, 16 bytes long.
Data: <x t > 78 18 74 0C 11 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002110C740970, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000002110C746A90, 16 bytes long.
Data: <P t > 50 18 74 0C 11 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002110C741850, 320 bytes long.
Data: < jt p t > 90 6A 74 0C 11 02 00 00 70 09 74 0C 11 02 00 00
{277} normal block at 0x000002110C7462C0, 16 bytes long.
Data: <@rt > 40 72 74 0C 11 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002110C746770, 16 bytes long.
Data: < rt > 18 72 74 0C 11 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002110C740730, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000002110C746C70, 16 bytes long.
Data: < qt > F0 71 74 0C 11 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002110C740310, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000002110C746590, 16 bytes long.
Data: <8qt > 38 71 74 0C 11 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002110C746F90, 16 bytes long.
Data: < qt > 10 71 74 0C 11 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002110C746540, 16 bytes long.
Data: < pt > E8 70 74 0C 11 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002110C746C20, 16 bytes long.
Data: < pt > C0 70 74 0C 11 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002110C7469A0, 16 bytes long.
Data: < pt > 98 70 74 0C 11 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002110C746630, 16 bytes long.
Data: <ppt > 70 70 74 0C 11 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002110C7463B0, 16 bytes long.
Data: <pYt > 70 59 74 0C 11 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002110C745970, 40 bytes long.
Data: < ct p r > B0 63 74 0C 11 02 00 00 70 F7 72 0C 11 02 00 00
{263} normal block at 0x000002110C746B80, 16 bytes long.
Data: <Ppt > 50 70 74 0C 11 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002110C746860, 16 bytes long.
Data: <(pt > 28 70 74 0C 11 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002110C73FFB0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000002110C746B30, 16 bytes long.
Data: < pt > 00 70 74 0C 11 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002110C747000, 992 bytes long.
Data: <0kt s > 30 6B 74 0C 11 02 00 00 B0 FF 73 0C 11 02 00 00
{95} normal block at 0x000002110C740910, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000002110C73DBF0, 16 bytes long.
Data: < r > C0 E3 72 0C 11 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000002110C72E3C0, 40 bytes long.
Data: < s t > F0 DB 73 0C 11 02 00 00 10 09 74 0C 11 02 00 00
{72} normal block at 0x000002110C73E5F0, 16 bytes long.
Data: < : > 80 EA 96 3A F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002110C73E0F0, 16 bytes long.
Data: <@ : > 40 E9 96 3A F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002110C73D920, 16 bytes long.
Data: < W : > F8 57 93 3A F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002110C73DE20, 16 bytes long.
Data: < W : > D8 57 93 3A F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002110C73DA10, 16 bytes long.
Data: <P : > 50 04 93 3A F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002110C73D880, 16 bytes long.
Data: <0 : > 30 04 93 3A F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002110C73DEC0, 16 bytes long.
Data: < : > E0 02 93 3A F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002110C73E370, 16 bytes long.
Data: < : > 10 04 93 3A F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002110C73D9C0, 16 bytes long.
Data: <p : > 70 04 93 3A F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002110C73DDD0, 16 bytes long.
Data: < : > 18 C0 91 3A F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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