Task 38581654
| Name | PFKFB3_A18_A25_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND6148_1 |
| Workunit | 31545675 |
| Created | 12 Dec 2025, 12:04:43 UTC |
| Sent | 12 Dec 2025, 12:04:50 UTC |
| Report deadline | 17 Dec 2025, 12:04:50 UTC |
| Received | 17 Dec 2025, 16:52:41 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 647027 |
| Run time | 15 hours 34 min 37 sec |
| CPU time | 15 hours 34 min 37 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 6,807.01 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 747.85 MB |
| Peak swap size | 12.98 GB |
| Peak disk usage | 4.00 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
07:04:55 (5940): wrapper (7.9.26016): starting
07:04:55 (5940): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A25_0.pdb
QB_A18_A25_0.xml
QB_A18_A25_equil.pdb
QB_A18_A25.inpcrd
QB_A18_A25_input.yaml
QB_A18_A25_mdlambda.pdb
QB_A18_A25_min.pdb
QB_A18_A25_npt.pdb
QB_A18_A25.pdb
QB_A18_A25.prmtop
QB_A18_A25_sys.xml
QB_A18_A25_therm.pdb
run.bat
run.sh
07:04:59 (5940): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:04:59 (5940): 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\25\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\25\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) : {3835135} normal block at 0x000001F580BC65F0, 8 bytes long.
Data: < > 00 00 B6 80 F5 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833948} normal block at 0x000001F5829E0F70, 1080 bytes long.
Data: <T5 > 54 35 00 00 CD CD CD CD 98 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001F580BD1130, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
09:44:49 (14020): wrapper (7.9.26016): starting
09:44:49 (14020): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\25\tmp gi… esistente.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1486} normal block at 0x000001B650AC2500, 8 bytes long.
Data: < P > 00 00 A5 50 B6 01 00 00
..\lib\diagnostics_win.cpp(417) : {299} normal block at 0x000001B650AC3740, 1080 bytes long.
Data: < 2 L > B0 32 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00
Object dump complete.
01:28:03 (8480): wrapper (7.9.26016): starting
01:28:03 (8480): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\25\tmp gi… esistente.
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
15:27:50 (8480): C:/Windows/system32/cmd.exe exited; CPU time 50745.593750
15:27:50 (8480): called boinc_finish(0)
0 bytes in 0 Free Blocks.
496 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: 772902457 bytes.
Dumping objects ->
{1575} normal block at 0x00000231B59EB5E0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1564} normal block at 0x00000231B59EB7A0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1553} normal block at 0x00000231B59EB260, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1542} normal block at 0x00000231B59EB3B0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1531} normal block at 0x00000231B59EB500, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1500} normal block at 0x00000231B59D62F0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1489} normal block at 0x00000231B59DAE70, 120 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) : {1486} normal block at 0x00000231B59F2D30, 8 bytes long.
Data: < 1 > 00 00 9B B5 31 02 00 00
{887} normal block at 0x00000231B59D5C40, 120 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{300} normal block at 0x00000231B59F2060, 8 bytes long.
Data: <P7 1 > 50 37 9F B5 31 02 00 00
{291} normal block at 0x00000231B59EC430, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x00000231B59F20B0, 16 bytes long.
Data: <X6 1 > 58 36 9F B5 31 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000231B59F2BF0, 16 bytes long.
Data: <06 1 > 30 36 9F B5 31 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000231B59EC5F0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x00000231B59F2560, 16 bytes long.
Data: < 6 1 > 08 36 9F B5 31 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000231B59F2880, 16 bytes long.
Data: < 5 1 > E0 35 9F B5 31 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000231B59F29C0, 16 bytes long.
Data: < 5 1 > B8 35 9F B5 31 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000231B59F2150, 16 bytes long.
Data: < 5 1 > 90 35 9F B5 31 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000231B59EB180, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x00000231B59F2BA0, 16 bytes long.
Data: < [ 1 > D8 5B 9D B5 31 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000231B59ECBF0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x00000231B59F23D0, 16 bytes long.
Data: < [ 1 > B0 5B 9D B5 31 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000231B59F1FC0, 16 bytes long.
Data: < [ 1 > 88 5B 9D B5 31 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000231B59F25B0, 16 bytes long.
Data: <`[ 1 > 60 5B 9D B5 31 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000231B59F1F70, 16 bytes long.
Data: <8[ 1 > 38 5B 9D B5 31 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000231B59F2E20, 16 bytes long.
Data: < [ 1 > 10 5B 9D B5 31 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000231B59F2830, 16 bytes long.
Data: < Z 1 > E8 5A 9D B5 31 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000231B59EC590, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x00000231B59F2DD0, 16 bytes long.
Data: < Z 1 > C0 5A 9D B5 31 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000231B59D5AC0, 320 bytes long.
Data: < - 1 1 > D0 2D 9F B5 31 02 00 00 90 C5 9E B5 31 02 00 00
{270} normal block at 0x00000231B59F27E0, 16 bytes long.
Data: <p5 1 > 70 35 9F B5 31 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000231B59F2510, 16 bytes long.
Data: <H5 1 > 48 35 9F B5 31 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000231B59EC530, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x00000231B59F2100, 16 bytes long.
Data: < 5 1 > 20 35 9F B5 31 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000231B59ECE30, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x00000231B59F28D0, 16 bytes long.
Data: <h4 1 > 68 34 9F B5 31 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000231B59F2B50, 16 bytes long.
Data: <@4 1 > 40 34 9F B5 31 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000231B59F24C0, 16 bytes long.
Data: < 4 1 > 18 34 9F B5 31 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000231B59F2290, 16 bytes long.
Data: < 3 1 > F0 33 9F B5 31 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000231B59F2600, 16 bytes long.
Data: < 3 1 > C8 33 9F B5 31 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000231B59F21A0, 16 bytes long.
Data: < 3 1 > A0 33 9F B5 31 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000231B59F2790, 16 bytes long.
Data: <p 1 > 70 B5 9E B5 31 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000231B59EB570, 40 bytes long.
Data: < ' 1 b 1 > 90 27 9F B5 31 02 00 00 F0 62 9D B5 31 02 00 00
{256} normal block at 0x00000231B59F26F0, 16 bytes long.
Data: < 3 1 > 80 33 9F B5 31 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000231B59F2420, 16 bytes long.
Data: <X3 1 > 58 33 9F B5 31 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x00000231B59EC890, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x00000231B59F2740, 16 bytes long.
Data: <03 1 > 30 33 9F B5 31 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x00000231B59F3330, 992 bytes long.
Data: <@' 1 1 > 40 27 9F B5 31 02 00 00 90 C8 9E B5 31 02 00 00
{88} normal block at 0x00000231B59ECEF0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x00000231B59E7250, 16 bytes long.
Data: < 1 > 90 B4 9E B5 31 02 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x00000231B59EB490, 40 bytes long.
Data: <Pr 1 1 > 50 72 9E B5 31 02 00 00 F0 CE 9E B5 31 02 00 00
{65} normal block at 0x00000231B59E69E0, 16 bytes long.
Data: < > 80 EA BF C9 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000231B59E6B70, 16 bytes long.
Data: <@ > 40 E9 BF C9 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000231B59E7070, 16 bytes long.
Data: < W > F8 57 BC C9 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000231B59E70C0, 16 bytes long.
Data: < W > D8 57 BC C9 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000231B59E71B0, 16 bytes long.
Data: <P > 50 04 BC C9 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000231B59E7340, 16 bytes long.
Data: <0 > 30 04 BC C9 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000231B59E6B20, 16 bytes long.
Data: < > E0 02 BC C9 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000231B59E6440, 16 bytes long.
Data: < > 10 04 BC C9 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000231B59E65D0, 16 bytes long.
Data: <p > 70 04 BC C9 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x00000231B59E6D50, 16 bytes long.
Data: < > 18 C0 BA C9 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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