Task 38583354
| Name | PFKFB3_A18_A11_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-3-5-RND7706_0 |
| Workunit | 31547499 |
| Created | 14 Dec 2025, 2:17:47 UTC |
| Sent | 14 Dec 2025, 2:17:53 UTC |
| Report deadline | 19 Dec 2025, 2:17:53 UTC |
| Received | 17 Dec 2025, 23:28:53 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 641471 |
| Run time | 5 hours 15 min 46 sec |
| CPU time | 5 hours 14 min 12 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 44,613.61 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 773.35 MB |
| Peak swap size | 8.59 GB |
| Peak disk usage | 3.69 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
02:19:42 (19020): wrapper (7.9.26016): starting
02:19:42 (19020): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A11_0.pdb
QB_A18_A11_0.xml
QB_A18_A11_equil.pdb
QB_A18_A11.inpcrd
QB_A18_A11_input.yaml
QB_A18_A11_mdlambda.pdb
QB_A18_A11_min.pdb
QB_A18_A11_npt.pdb
QB_A18_A11.pdb
QB_A18_A11.prmtop
QB_A18_A11_sys.xml
QB_A18_A11_therm.pdb
run.bat
run.sh
02:19:46 (19020): Library/usr/bin/tar.exe exited; CPU time 0.046875
02:19:46 (19020): 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\18\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\18\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.
02:12:41 (29076): wrapper (7.9.26016): starting
02:12:41 (29076): 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\18\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
03:55:15 (28108): wrapper (7.9.26016): starting
03:55:15 (28108): 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\18\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
16:42:42 (28580): wrapper (7.9.26016): starting
16:42:42 (28580): 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\18\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
17:31:21 (28580): C:/Windows/system32/cmd.exe exited; CPU time 2829.890625
17:31:21 (28580): 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: 0 bytes.
Total allocations: 58721875 bytes.
Dumping objects ->
{1599} normal block at 0x0000013C98D74860, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1588} normal block at 0x0000013C98D74E10, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1577} normal block at 0x0000013C98D74A90, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1566} normal block at 0x0000013C98D747F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1555} normal block at 0x0000013C98D749B0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1524} normal block at 0x0000013C98D607C0, 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) : {1511} normal block at 0x0000013C98D75CF0, 8 bytes long.
Data: < & < > 00 00 26 99 3C 01 00 00
{305} normal block at 0x0000013C98D75890, 8 bytes long.
Data: < i < > A0 69 D7 98 3C 01 00 00
{296} normal block at 0x0000013C98D61E60, 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 0x0000013C98D75C50, 16 bytes long.
Data: < h < > A8 68 D7 98 3C 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000013C98D76240, 16 bytes long.
Data: < h < > 80 68 D7 98 3C 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000013C98D6FA00, 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 0x0000013C98D761A0, 16 bytes long.
Data: <Xh < > 58 68 D7 98 3C 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000013C98D75C00, 16 bytes long.
Data: <0h < > 30 68 D7 98 3C 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000013C98D76150, 16 bytes long.
Data: < h < > 08 68 D7 98 3C 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000013C98D76100, 16 bytes long.
Data: < g < > E0 67 D7 98 3C 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000013C98D74D30, 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 0x0000013C98D760B0, 16 bytes long.
Data: < < > 98 F2 D5 98 3C 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000013C98D6F760, 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 0x0000013C98D75CA0, 16 bytes long.
Data: <p < > 70 F2 D5 98 3C 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000013C98D75610, 16 bytes long.
Data: <H < > 48 F2 D5 98 3C 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000013C98D763D0, 16 bytes long.
Data: < < > 20 F2 D5 98 3C 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000013C98D75BB0, 16 bytes long.
Data: < < > F8 F1 D5 98 3C 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000013C98D755C0, 16 bytes long.
Data: < < > D0 F1 D5 98 3C 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000013C98D76330, 16 bytes long.
Data: < < > A8 F1 D5 98 3C 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000013C98D6FE20, 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 0x0000013C98D75F20, 16 bytes long.
Data: < < > 80 F1 D5 98 3C 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000013C98D5F180, 320 bytes long.
Data: < _ < < > 20 5F D7 98 3C 01 00 00 20 FE D6 98 3C 01 00 00
{275} normal block at 0x0000013C98D75B10, 16 bytes long.
Data: < g < > C0 67 D7 98 3C 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000013C98D762E0, 16 bytes long.
Data: < g < > 98 67 D7 98 3C 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000013C98D6F7C0, 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 0x0000013C98D75AC0, 16 bytes long.
Data: <pg < > 70 67 D7 98 3C 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000013C98D6F400, 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 0x0000013C98D76510, 16 bytes long.
Data: < f < > B8 66 D7 98 3C 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000013C98D76380, 16 bytes long.
Data: < f < > 90 66 D7 98 3C 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000013C98D761F0, 16 bytes long.
Data: <hf < > 68 66 D7 98 3C 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000013C98D76290, 16 bytes long.
Data: <@f < > 40 66 D7 98 3C 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000013C98D75840, 16 bytes long.
Data: < f < > 18 66 D7 98 3C 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000013C98D764C0, 16 bytes long.
Data: < e < > F0 65 D7 98 3C 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000013C98D76470, 16 bytes long.
Data: < G < > 80 47 D7 98 3C 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000013C98D74780, 40 bytes long.
Data: <pd < < > 70 64 D7 98 3C 01 00 00 C0 07 D6 98 3C 01 00 00
{261} normal block at 0x0000013C98D75A70, 16 bytes long.
Data: < e < > D0 65 D7 98 3C 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000013C98D75B60, 16 bytes long.
Data: < e < > A8 65 D7 98 3C 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000013C98D6F4C0, 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 0x0000013C98D75ED0, 16 bytes long.
Data: < e < > 80 65 D7 98 3C 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000013C98D76580, 992 bytes long.
Data: < ^ < < > D0 5E D7 98 3C 01 00 00 C0 F4 D6 98 3C 01 00 00
{93} normal block at 0x0000013C98D6F820, 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 0x0000013C98D6D100, 16 bytes long.
Data: < < > 90 D2 D5 98 3C 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x0000013C98D5D290, 40 bytes long.
Data: < < < > 00 D1 D6 98 3C 01 00 00 20 F8 D6 98 3C 01 00 00
{70} normal block at 0x0000013C98D6DB50, 16 bytes long.
Data: < z% > 80 EA 7A 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000013C98D6D4C0, 16 bytes long.
Data: <@ z% > 40 E9 7A 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000013C98D6DBA0, 16 bytes long.
Data: < Ww% > F8 57 77 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000013C98D6D920, 16 bytes long.
Data: < Ww% > D8 57 77 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000013C98D6DF10, 16 bytes long.
Data: <P w% > 50 04 77 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000013C98D6D790, 16 bytes long.
Data: <0 w% > 30 04 77 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000013C98D6D330, 16 bytes long.
Data: < w% > E0 02 77 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000013C98D6D420, 16 bytes long.
Data: < w% > 10 04 77 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000013C98D6DE70, 16 bytes long.
Data: <p w% > 70 04 77 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000013C98D6DEC0, 16 bytes long.
Data: < u% > 18 C0 75 25 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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