Task 38581212
| Name | PFKFB3_A27_A11_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND6912_0 |
| Workunit | 31545738 |
| Created | 12 Dec 2025, 10:39:08 UTC |
| Sent | 12 Dec 2025, 10:39:22 UTC |
| Report deadline | 17 Dec 2025, 10:39:22 UTC |
| Received | 13 Dec 2025, 5:11:37 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 632144 |
| Run time | 4 hours 26 min 10 sec |
| CPU time | 4 hours 23 min 42 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,155.78 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 786.70 MB |
| Peak swap size | 7.03 GB |
| Peak disk usage | 3.62 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:09:46 (12976): wrapper (7.9.26016): starting
14:09:46 (12976): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A11_0.pdb
QB_A27_A11_0.xml
QB_A27_A11_equil.pdb
QB_A27_A11.inpcrd
QB_A27_A11_input.yaml
QB_A27_A11_mdlambda.pdb
QB_A27_A11_min.pdb
QB_A27_A11_npt.pdb
QB_A27_A11.pdb
QB_A27_A11.prmtop
QB_A27_A11_sys.xml
QB_A27_A11_therm.pdb
run.bat
run.sh
14:09:47 (12976): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:09:47 (12976): 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\3\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\3\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) : {3835532} normal block at 0x0000023F4BA9E6D0, 8 bytes long.
Data: < K? > 00 00 E3 4B 3F 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x0000023F4BA8DD50, 1080 bytes long.
Data: <P \ > 50 86 00 00 CD CD CD CD 5C 00 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000023F4BA91110, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
15:05:02 (12664): wrapper (7.9.26016): starting
15:05:02 (12664): 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\3\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1874} normal block at 0x0000015C50D86410, 8 bytes long.
Data: < P\ > 00 00 CE 50 5C 01 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x0000015C50D86DF0, 1080 bytes long.
Data: <$e > 24 65 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
19:43:48 (30024): wrapper (7.9.26016): starting
19:43:48 (30024): 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\3\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
21:08:56 (30024): C:/Windows/system32/cmd.exe exited; CPU time 5022.671875
21:08:56 (30024): 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: 124254684 bytes.
Dumping objects ->
{1963} normal block at 0x000001CBC0685870, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1952} normal block at 0x000001CBC0685800, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1941} normal block at 0x000001CBC06854F0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1930} normal block at 0x000001CBC0685410, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1919} normal block at 0x000001CBC06855D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1888} normal block at 0x000001CBC0670E00, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1877} normal block at 0x000001CBC0670A10, 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) : {1874} normal block at 0x000001CBC0686200, 8 bytes long.
Data: < > 00 00 C8 C0 CB 01 00 00
{1067} normal block at 0x000001CBC066BA20, 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 0x000001CBC0686F70, 8 bytes long.
Data: < th > 00 74 68 C0 CB 01 00 00
{300} normal block at 0x000001CBC0672260, 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 0x000001CBC0686340, 16 bytes long.
Data: < sh > 08 73 68 C0 CB 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001CBC0686E30, 16 bytes long.
Data: < rh > E0 72 68 C0 CB 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001CBC0680450, 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 0x000001CBC0686520, 16 bytes long.
Data: < rh > B8 72 68 C0 CB 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001CBC06867F0, 16 bytes long.
Data: < rh > 90 72 68 C0 CB 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001CBC0686070, 16 bytes long.
Data: <hrh > 68 72 68 C0 CB 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001CBC0686CF0, 16 bytes long.
Data: <@rh > 40 72 68 C0 CB 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001CBC0685560, 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 0x000001CBC0686B10, 16 bytes long.
Data: < f > D8 F8 66 C0 CB 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001CBC0680810, 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 0x000001CBC0686750, 16 bytes long.
Data: < f > B0 F8 66 C0 CB 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001CBC06864D0, 16 bytes long.
Data: < f > 88 F8 66 C0 CB 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001CBC0686F20, 16 bytes long.
Data: <` f > 60 F8 66 C0 CB 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001CBC0686660, 16 bytes long.
Data: <8 f > 38 F8 66 C0 CB 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001CBC0686AC0, 16 bytes long.
Data: < f > 10 F8 66 C0 CB 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001CBC0686890, 16 bytes long.
Data: < f > E8 F7 66 C0 CB 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001CBC0680E70, 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 0x000001CBC0686CA0, 16 bytes long.
Data: < f > C0 F7 66 C0 CB 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001CBC066F7C0, 320 bytes long.
Data: < lh p h > A0 6C 68 C0 CB 01 00 00 70 0E 68 C0 CB 01 00 00
{279} normal block at 0x000001CBC0686A70, 16 bytes long.
Data: < rh > 20 72 68 C0 CB 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001CBC0686610, 16 bytes long.
Data: < qh > F8 71 68 C0 CB 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001CBC0680AB0, 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 0x000001CBC0686020, 16 bytes long.
Data: < qh > D0 71 68 C0 CB 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001CBC06807B0, 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 0x000001CBC0686ED0, 16 bytes long.
Data: < qh > 18 71 68 C0 CB 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001CBC06868E0, 16 bytes long.
Data: < ph > F0 70 68 C0 CB 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001CBC06862A0, 16 bytes long.
Data: < ph > C8 70 68 C0 CB 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001CBC06863E0, 16 bytes long.
Data: < ph > A0 70 68 C0 CB 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001CBC0686C50, 16 bytes long.
Data: <xph > 78 70 68 C0 CB 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001CBC0686840, 16 bytes long.
Data: <Pph > 50 70 68 C0 CB 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001CBC0686700, 16 bytes long.
Data: < Zh > A0 5A 68 C0 CB 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001CBC0685AA0, 40 bytes long.
Data: < gh g > 00 67 68 C0 CB 01 00 00 00 0E 67 C0 CB 01 00 00
{265} normal block at 0x000001CBC06861B0, 16 bytes long.
Data: <0ph > 30 70 68 C0 CB 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001CBC0686250, 16 bytes long.
Data: < ph > 08 70 68 C0 CB 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001CBC06803F0, 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 0x000001CBC06862F0, 16 bytes long.
Data: < oh > E0 6F 68 C0 CB 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001CBC0686FE0, 992 bytes long.
Data: < bh h > F0 62 68 C0 CB 01 00 00 F0 03 68 C0 CB 01 00 00
{97} normal block at 0x000001CBC06801B0, 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 0x000001CBC067DDA0, 16 bytes long.
Data: < g > A0 09 67 C0 CB 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000001CBC06709A0, 40 bytes long.
Data: < g h > A0 DD 67 C0 CB 01 00 00 B0 01 68 C0 CB 01 00 00
{74} normal block at 0x000001CBC067E110, 16 bytes long.
Data: < F > 80 EA 15 46 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001CBC067E610, 16 bytes long.
Data: <@ F > 40 E9 15 46 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001CBC067D990, 16 bytes long.
Data: < W F > F8 57 12 46 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001CBC067E0C0, 16 bytes long.
Data: < W F > D8 57 12 46 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001CBC067E4D0, 16 bytes long.
Data: <P F > 50 04 12 46 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001CBC067DD00, 16 bytes long.
Data: <0 F > 30 04 12 46 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001CBC067DCB0, 16 bytes long.
Data: < F > E0 02 12 46 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001CBC067E5C0, 16 bytes long.
Data: < F > 10 04 12 46 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001CBC067E6B0, 16 bytes long.
Data: <p F > 70 04 12 46 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001CBC067DEE0, 16 bytes long.
Data: < F > 18 C0 10 46 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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