Task 38582465
| Name | PFKFB3_A30_A36_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND7121_0 |
| Workunit | 31546775 |
| Created | 13 Dec 2025, 5:23:39 UTC |
| Sent | 13 Dec 2025, 5:23:42 UTC |
| Report deadline | 18 Dec 2025, 5:23:42 UTC |
| Received | 13 Dec 2025, 21:27:19 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 642753 |
| Run time | 13 hours 41 min 17 sec |
| CPU time | 13 hours 35 min 21 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 8,093.85 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 763.29 MB |
| Peak swap size | 6.95 GB |
| Peak disk usage | 3.70 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
08:40:08 (10832): wrapper (7.9.26016): starting
08:40:08 (10832): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A36_0.pdb
QB_A30_A36_0.xml
QB_A30_A36_equil.pdb
QB_A30_A36.inpcrd
QB_A30_A36_input.yaml
QB_A30_A36_mdlambda.pdb
QB_A30_A36_min.pdb
QB_A30_A36_npt.pdb
QB_A30_A36.pdb
QB_A30_A36.prmtop
QB_A30_A36_sys.xml
QB_A30_A36_therm.pdb
run.bat
run.sh
08:40:10 (10832): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:40:10 (10832): 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\19\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\19\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) : {3835098} normal block at 0x00000188226DCD60, 8 bytes long.
Data: < " > 00 00 C5 22 88 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x00000188243C2600, 1080 bytes long.
Data: < K > CC 4B 00 00 CD CD CD CD DC 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000188226D1070, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
21:49:33 (2724): wrapper (7.9.26016): starting
21:49:33 (2724): 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\19\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
22:37:53 (2724): C:/Windows/system32/cmd.exe exited; CPU time 2764.859375
22:37:53 (2724): 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: 46540707 bytes.
Dumping objects ->
{1534} normal block at 0x00000146D46149A0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1523} normal block at 0x00000146D4614B60, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1512} normal block at 0x00000146D4614690, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1501} normal block at 0x00000146D4614A10, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1490} normal block at 0x00000146D4614620, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1459} normal block at 0x00000146D45FB320, 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) : {1446} normal block at 0x00000146D46150C0, 8 bytes long.
Data: < F > 00 00 B5 D4 46 01 00 00
{303} normal block at 0x00000146D4615160, 8 bytes long.
Data: < ba F > E0 62 61 D4 46 01 00 00
{294} normal block at 0x00000146D4601280, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x00000146D46152F0, 16 bytes long.
Data: < aa F > E8 61 61 D4 46 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000146D4615C50, 16 bytes long.
Data: < aa F > C0 61 61 D4 46 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000146D4610500, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x00000146D4615B10, 16 bytes long.
Data: < aa F > 98 61 61 D4 46 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000146D4615A70, 16 bytes long.
Data: <paa F > 70 61 61 D4 46 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000146D4615840, 16 bytes long.
Data: <Haa F > 48 61 61 D4 46 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000146D4615890, 16 bytes long.
Data: < aa F > 20 61 61 D4 46 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000146D4614BD0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x00000146D4615480, 16 bytes long.
Data: < _ F > B8 B2 5F D4 46 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000146D4610620, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x00000146D46157A0, 16 bytes long.
Data: < _ F > 90 B2 5F D4 46 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000146D4615430, 16 bytes long.
Data: <h _ F > 68 B2 5F D4 46 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000146D4615520, 16 bytes long.
Data: <@ _ F > 40 B2 5F D4 46 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000146D4614FD0, 16 bytes long.
Data: < _ F > 18 B2 5F D4 46 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000146D4614F30, 16 bytes long.
Data: < _ F > F0 B1 5F D4 46 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000146D46152A0, 16 bytes long.
Data: < _ F > C8 B1 5F D4 46 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000146D46103E0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x00000146D46157F0, 16 bytes long.
Data: < _ F > A0 B1 5F D4 46 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000146D45FB1A0, 320 bytes long.
Data: < Wa F a F > F0 57 61 D4 46 01 00 00 E0 03 61 D4 46 01 00 00
{273} normal block at 0x00000146D4614EE0, 16 bytes long.
Data: < aa F > 00 61 61 D4 46 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000146D4615570, 16 bytes long.
Data: < `a F > D8 60 61 D4 46 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000146D4610C80, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x00000146D4615020, 16 bytes long.
Data: < `a F > B0 60 61 D4 46 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000146D4610800, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x00000146D4615BB0, 16 bytes long.
Data: < _a F > F8 5F 61 D4 46 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000146D4615A20, 16 bytes long.
Data: < _a F > D0 5F 61 D4 46 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000146D4615390, 16 bytes long.
Data: < _a F > A8 5F 61 D4 46 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000146D4615930, 16 bytes long.
Data: < _a F > 80 5F 61 D4 46 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000146D4615070, 16 bytes long.
Data: <X_a F > 58 5F 61 D4 46 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000146D4615AC0, 16 bytes long.
Data: <0_a F > 30 5F 61 D4 46 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000146D4615980, 16 bytes long.
Data: < Ea F > B0 45 61 D4 46 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000146D46145B0, 40 bytes long.
Data: < Ya F _ F > 80 59 61 D4 46 01 00 00 20 B3 5F D4 46 01 00 00
{259} normal block at 0x00000146D4614F80, 16 bytes long.
Data: < _a F > 10 5F 61 D4 46 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000146D46158E0, 16 bytes long.
Data: < ^a F > E8 5E 61 D4 46 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000146D4610C20, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x00000146D46156B0, 16 bytes long.
Data: < ^a F > C0 5E 61 D4 46 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000146D4615EC0, 992 bytes long.
Data: < Va F a F > B0 56 61 D4 46 01 00 00 20 0C 61 D4 46 01 00 00
{91} normal block at 0x00000146D4610980, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x00000146D460D050, 16 bytes long.
Data: < a F > A0 00 61 D4 46 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x00000146D46100A0, 40 bytes long.
Data: <P ` F a F > 50 D0 60 D4 46 01 00 00 80 09 61 D4 46 01 00 00
{68} normal block at 0x00000146D460D3C0, 16 bytes long.
Data: < > 80 EA 91 E6 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000146D460D4B0, 16 bytes long.
Data: <@ > 40 E9 91 E6 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000146D460D690, 16 bytes long.
Data: < W > F8 57 8E E6 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000146D460D190, 16 bytes long.
Data: < W > D8 57 8E E6 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000146D460D8C0, 16 bytes long.
Data: <P > 50 04 8E E6 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000146D460D5A0, 16 bytes long.
Data: <0 > 30 04 8E E6 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000146D460D460, 16 bytes long.
Data: < > E0 02 8E E6 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000146D460D0F0, 16 bytes long.
Data: < > 10 04 8E E6 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000146D460CBF0, 16 bytes long.
Data: <p > 70 04 8E E6 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000146D460D410, 16 bytes long.
Data: < > 18 C0 8C E6 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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