| Name | PFKFB3_A02_A12_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND2197_0 |
| Workunit | 31547013 |
| Created | 13 Dec 2025, 11:03:57 UTC |
| Sent | 13 Dec 2025, 11:04:01 UTC |
| Report deadline | 18 Dec 2025, 11:04:01 UTC |
| Received | 14 Dec 2025, 12:15:20 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 642807 |
| Run time | 22 hours 19 min 22 sec |
| CPU time | 21 hours 25 min 45 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 7,646.54 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 730.77 MB |
| Peak swap size | 5.43 GB |
| Peak disk usage | 3.67 GB |
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
12:17:26 (20012): wrapper (7.9.26016): starting
12:17:26 (20012): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A12_0.pdb
QB_A02_A12_0.xml
QB_A02_A12_equil.pdb
QB_A02_A12.inpcrd
QB_A02_A12_input.yaml
QB_A02_A12_mdlambda.pdb
QB_A02_A12_min.pdb
QB_A02_A12_npt.pdb
QB_A02_A12.pdb
QB_A02_A12.prmtop
QB_A02_A12_sys.xml
QB_A02_A12_therm.pdb
run.bat
run.sh
12:17:31 (20012): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:17:31 (20012): 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\12\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\12\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) : {3835463} normal block at 0x000001AF1D6FD050, 8 bytes long.
Data: < > 00 00 B6 1D AF 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000001AF1D6ED520, 1080 bytes long.
Data: <p' > 70 27 00 00 CD CD CD CD FC 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001AF1D6F1450, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
23:20:50 (17036): wrapper (7.9.26016): starting
23:20:50 (17036): 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\12\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1810} normal block at 0x000001C280F448C0, 8 bytes long.
Data: < V > 00 00 56 81 C2 01 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000001C280F45CA0, 1080 bytes long.
Data: < ( > D8 28 00 00 CD CD CD CD B8 01 00 00 00 00 00 00
Object dump complete.
03:19:58 (24164): wrapper (7.9.26016): starting
03:19:58 (24164): 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\12\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
12:56:38 (24164): C:/Windows/system32/cmd.exe exited; CPU time 33425.609375
12:56:38 (24164): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 634557439 bytes.
Dumping objects ->
{1899} normal block at 0x000001BF5C724A90, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1888} normal block at 0x000001BF5C7248D0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1877} normal block at 0x000001BF5C724A20, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1866} normal block at 0x000001BF5C724BE0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1855} normal block at 0x000001BF5C724B70, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1824} normal block at 0x000001BF5C720560, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1813} normal block at 0x000001BF5C70B340, 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) : {1810} normal block at 0x000001BF5C725160, 8 bytes long.
Data: < \ > 00 00 BF 5C BF 01 00 00
{1032} normal block at 0x000001BF5C70DD10, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{304} normal block at 0x000001BF5C725E30, 8 bytes long.
Data: <@er\ > 40 65 72 5C BF 01 00 00
{295} normal block at 0x000001BF5C711F10, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000001BF5C725660, 16 bytes long.
Data: <Hdr\ > 48 64 72 5C BF 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001BF5C725840, 16 bytes long.
Data: < dr\ > 20 64 72 5C BF 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001BF5C720DB0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000001BF5C725200, 16 bytes long.
Data: < cr\ > F8 63 72 5C BF 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001BF5C725DE0, 16 bytes long.
Data: < cr\ > D0 63 72 5C BF 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001BF5C7257A0, 16 bytes long.
Data: < cr\ > A8 63 72 5C BF 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001BF5C725D90, 16 bytes long.
Data: < cr\ > 80 63 72 5C BF 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001BF5C7247F0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000001BF5C7256B0, 16 bytes long.
Data: < p\ > D8 B2 70 5C BF 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001BF5C720F90, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000001BF5C726060, 16 bytes long.
Data: < p\ > B0 B2 70 5C BF 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001BF5C725B60, 16 bytes long.
Data: < p\ > 88 B2 70 5C BF 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001BF5C725C00, 16 bytes long.
Data: <` p\ > 60 B2 70 5C BF 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001BF5C725B10, 16 bytes long.
Data: <8 p\ > 38 B2 70 5C BF 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001BF5C725610, 16 bytes long.
Data: < p\ > 10 B2 70 5C BF 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001BF5C725700, 16 bytes long.
Data: < p\ > E8 B1 70 5C BF 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001BF5C7208D0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x000001BF5C7252F0, 16 bytes long.
Data: < p\ > C0 B1 70 5C BF 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001BF5C70B1C0, 320 bytes long.
Data: < Rr\ r\ > F0 52 72 5C BF 01 00 00 D0 08 72 5C BF 01 00 00
{274} normal block at 0x000001BF5C7258E0, 16 bytes long.
Data: <`cr\ > 60 63 72 5C BF 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001BF5C7255C0, 16 bytes long.
Data: <8cr\ > 38 63 72 5C BF 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001BF5C721410, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000001BF5C7260B0, 16 bytes long.
Data: < cr\ > 10 63 72 5C BF 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001BF5C720630, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000001BF5C725340, 16 bytes long.
Data: <Xbr\ > 58 62 72 5C BF 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001BF5C725D40, 16 bytes long.
Data: <0br\ > 30 62 72 5C BF 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001BF5C725A20, 16 bytes long.
Data: < br\ > 08 62 72 5C BF 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001BF5C725F20, 16 bytes long.
Data: < ar\ > E0 61 72 5C BF 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001BF5C725CF0, 16 bytes long.
Data: < ar\ > B8 61 72 5C BF 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001BF5C725C50, 16 bytes long.
Data: < ar\ > 90 61 72 5C BF 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001BF5C725930, 16 bytes long.
Data: < Ir\ > B0 49 72 5C BF 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001BF5C7249B0, 40 bytes long.
Data: <0Yr\ ` r\ > 30 59 72 5C BF 01 00 00 60 05 72 5C BF 01 00 00
{260} normal block at 0x000001BF5C725AC0, 16 bytes long.
Data: <par\ > 70 61 72 5C BF 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001BF5C7252A0, 16 bytes long.
Data: <Har\ > 48 61 72 5C BF 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001BF5C7214D0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000001BF5C725BB0, 16 bytes long.
Data: < ar\ > 20 61 72 5C BF 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001BF5C726120, 992 bytes long.
Data: < [r\ r\ > B0 5B 72 5C BF 01 00 00 D0 14 72 5C BF 01 00 00
{92} normal block at 0x000001BF5C7207B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000001BF5C71D4E0, 16 bytes long.
Data: <@Ir\ > 40 49 72 5C BF 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001BF5C724940, 40 bytes long.
Data: < q\ r\ > E0 D4 71 5C BF 01 00 00 B0 07 72 5C BF 01 00 00
{69} normal block at 0x000001BF5C71DD00, 16 bytes long.
Data: < I > 80 EA 49 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001BF5C71CEA0, 16 bytes long.
Data: <@ I > 40 E9 49 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001BF5C71CE50, 16 bytes long.
Data: < WF > F8 57 46 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001BF5C71D7B0, 16 bytes long.
Data: < WF > D8 57 46 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001BF5C71DBC0, 16 bytes long.
Data: <P F > 50 04 46 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001BF5C71D6C0, 16 bytes long.
Data: <0 F > 30 04 46 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001BF5C71DB70, 16 bytes long.
Data: < F > E0 02 46 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001BF5C71D3A0, 16 bytes long.
Data: < F > 10 04 46 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001BF5C71DCB0, 16 bytes long.
Data: <p F > 70 04 46 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001BF5C71D8F0, 16 bytes long.
Data: < D > 18 C0 44 05 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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