Task 38582813
| Name | PFKFB3_A06_A09_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND6222_0 |
| Workunit | 31547057 |
| Created | 13 Dec 2025, 12:21:45 UTC |
| Sent | 13 Dec 2025, 12:21:47 UTC |
| Report deadline | 18 Dec 2025, 12:21:47 UTC |
| Received | 13 Dec 2025, 18:01:29 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 648019 |
| Run time | 5 hours 37 min 3 sec |
| CPU time | 4 hours 15 min 13 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 50,497.38 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 809.26 MB |
| Peak swap size | 13.15 GB |
| Peak disk usage | 3.70 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
13:23:12 (2712): wrapper (7.9.26016): starting
13:23:12 (2712): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A09_0.pdb
QB_A06_A09_0.xml
QB_A06_A09_equil.pdb
QB_A06_A09.inpcrd
QB_A06_A09_input.yaml
QB_A06_A09_mdlambda.pdb
QB_A06_A09_min.pdb
QB_A06_A09_npt.pdb
QB_A06_A09.pdb
QB_A06_A09.prmtop
QB_A06_A09_sys.xml
QB_A06_A09_therm.pdb
run.bat
run.sh
13:23:14 (2712): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:23:14 (2712): 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\32\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\32\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
18:59:23 (2712): C:/Windows/system32/cmd.exe exited; CPU time 15313.062500
18:59:23 (2712): 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: 281628093 bytes.
Dumping objects ->
{3835542} normal block at 0x0000024D8B45C500, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835531} normal block at 0x0000024D8B45CA40, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835520} normal block at 0x0000024D89784710, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835509} normal block at 0x0000024D897846A0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835498} normal block at 0x0000024D89784780, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835467} normal block at 0x0000024D8B4A95C0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835456} normal block at 0x0000024D8B4BE380, 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) : {3835453} normal block at 0x0000024D8977D120, 8 bytes long.
Data: < s‰M > 00 00 73 89 4D 02 00 00
{3834678} normal block at 0x0000024D8B4BEB10, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833953} normal block at 0x0000024D8977D2B0, 8 bytes long.
Data: <ÀÓv‰M > C0 D3 76 89 4D 02 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000024D89770E00, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000024D89771A60, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x0000024D89786050, 16 bytes long.
Data: <(ex‰M > 28 65 78 89 4D 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000024D89785F10, 16 bytes long.
Data: < ex‰M > 00 65 78 89 4D 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000024D89780BF0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x0000024D89785880, 16 bytes long.
Data: <Ødx‰M > D8 64 78 89 4D 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000024D89785C40, 16 bytes long.
Data: <°dx‰M > B0 64 78 89 4D 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000024D89785650, 16 bytes long.
Data: < dx‰M > 88 64 78 89 4D 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000024D89785790, 16 bytes long.
Data: <`dx‰M > 60 64 78 89 4D 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000024D89784A20, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x0000024D89785AB0, 16 bytes long.
Data: < w‰M > 08 04 77 89 4D 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000024D89780470, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x0000024D89786140, 16 bytes long.
Data: <à w‰M > E0 03 77 89 4D 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000024D89785BF0, 16 bytes long.
Data: <¸ w‰M > B8 03 77 89 4D 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000024D89785600, 16 bytes long.
Data: < w‰M > 90 03 77 89 4D 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000024D89785510, 16 bytes long.
Data: <h w‰M > 68 03 77 89 4D 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000024D897857E0, 16 bytes long.
Data: <@ w‰M > 40 03 77 89 4D 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000024D89785E70, 16 bytes long.
Data: < w‰M > 18 03 77 89 4D 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000024D89780950, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x0000024D897855B0, 16 bytes long.
Data: <ð w‰M > F0 02 77 89 4D 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000024D897702F0, 320 bytes long.
Data: <°Ux‰M P x‰M > B0 55 78 89 4D 02 00 00 50 09 78 89 4D 02 00 00
{272} normal block at 0x0000024D89785560, 16 bytes long.
Data: <@dx‰M > 40 64 78 89 4D 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000024D897854C0, 16 bytes long.
Data: < dx‰M > 18 64 78 89 4D 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000024D89780B30, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x0000024D89785A10, 16 bytes long.
Data: <ðcx‰M > F0 63 78 89 4D 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000024D89780410, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x0000024D89785B50, 16 bytes long.
Data: <8cx‰M > 38 63 78 89 4D 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000024D89785D30, 16 bytes long.
Data: < cx‰M > 10 63 78 89 4D 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000024D89785830, 16 bytes long.
Data: <èbx‰M > E8 62 78 89 4D 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000024D89786190, 16 bytes long.
Data: <Àbx‰M > C0 62 78 89 4D 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000024D89785420, 16 bytes long.
Data: < bx‰M > 98 62 78 89 4D 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000024D89785CE0, 16 bytes long.
Data: <pbx‰M > 70 62 78 89 4D 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000024D89785EC0, 16 bytes long.
Data: <0Mx‰M > 30 4D 78 89 4D 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000024D89784D30, 40 bytes long.
Data: <À^x‰M À•J‹M > C0 5E 78 89 4D 02 00 00 C0 95 4A 8B 4D 02 00 00
{258} normal block at 0x0000024D897853D0, 16 bytes long.
Data: <Pbx‰M > 50 62 78 89 4D 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000024D897860A0, 16 bytes long.
Data: <(bx‰M > 28 62 78 89 4D 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000024D897807D0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x0000024D89785330, 16 bytes long.
Data: < bx‰M > 00 62 78 89 4D 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000024D89786200, 992 bytes long.
Data: <0Sx‰M Ð x‰M > 30 53 78 89 4D 02 00 00 D0 07 78 89 4D 02 00 00
{90} normal block at 0x0000024D89780D70, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x0000024D8977CF90, 16 bytes long.
Data: <@áv‰M > 40 E1 76 89 4D 02 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x0000024D8976E140, 40 bytes long.
Data: < Ïw‰M p x‰M > 90 CF 77 89 4D 02 00 00 70 0D 78 89 4D 02 00 00
{67} normal block at 0x0000024D8977D0D0, 16 bytes long.
Data: < ꑪö > 80 EA 91 AA F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000024D8977D850, 16 bytes long.
Data: <@鑪ö > 40 E9 91 AA F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000024D8977D800, 16 bytes long.
Data: <øWŽªö > F8 57 8E AA F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000024D8977CCC0, 16 bytes long.
Data: <ØWŽªö > D8 57 8E AA F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000024D8977DB70, 16 bytes long.
Data: <P Žªö > 50 04 8E AA F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000024D8977CEA0, 16 bytes long.
Data: <0 Žªö > 30 04 8E AA F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000024D8977D7B0, 16 bytes long.
Data: <à Žªö > E0 02 8E AA F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000024D8977D940, 16 bytes long.
Data: < Žªö > 10 04 8E AA F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000024D8977D6C0, 16 bytes long.
Data: <p Žªö > 70 04 8E AA F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000024D8977D260, 16 bytes long.
Data: < ÀŒªö > 18 C0 8C AA F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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