Task 38595973
| Name | p38_A01_A05_r0_5-QUICO_ATM_GAFF2_LOMAP_P38_2-3-6-RND4589_1 |
| Workunit | 31552101 |
| Created | 23 Feb 2026, 15:11:44 UTC |
| Sent | 23 Feb 2026, 15:11:46 UTC |
| Report deadline | 28 Feb 2026, 15:11:46 UTC |
| Received | 1 Mar 2026, 5:22:01 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 647641 |
| Run time | 2 days 20 hours 3 min 11 sec |
| CPU time | 1 days 9 hours 51 min 37 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 5,033.00 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 674.39 MB |
| Peak swap size | 6.72 GB |
| Peak disk usage | 3.22 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:44:46 (21824): wrapper (7.9.26016): starting
09:44:46 (21824): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A05_0.pdb
QB_A01_A05_0.xml
QB_A01_A05_equil.pdb
QB_A01_A05.inpcrd
QB_A01_A05_input.yaml
QB_A01_A05_mdlambda.pdb
QB_A01_A05_min.pdb
QB_A01_A05_npt.pdb
QB_A01_A05.pdb
QB_A01_A05.prmtop
QB_A01_A05_sys.xml
QB_A01_A05_therm.pdb
run.bat
run.sh
09:44:49 (21824): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:44:49 (21824): 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\17\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\17\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) : {3835103} normal block at 0x000002A9279AC000, 8 bytes long.
Data: < ' > 00 00 90 27 A9 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833952} normal block at 0x000002A92799EE40, 1080 bytes long.
Data: < @ > F0 12 00 00 CD CD CD CD 40 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000002A9279B12F0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
23:57:42 (23384): wrapper (7.9.26016): starting
23:57:42 (23384): 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\17\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
19:46:02 (23384): C:/Windows/system32/cmd.exe exited; CPU time 121467.984375
19:46:02 (23384): 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: 3799199229 bytes.
Dumping objects ->
{1540} normal block at 0x0000019E6F56CBD0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1529} normal block at 0x0000019E6F56CA80, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1518} normal block at 0x0000019E6F56C850, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1507} normal block at 0x0000019E6F56CA10, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1496} normal block at 0x0000019E6F56CB60, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1465} normal block at 0x0000019E6F572AD0, 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) : {1452} normal block at 0x0000019E6F572F80, 8 bytes long.
Data: < Ro > 00 00 52 6F 9E 01 00 00
{302} normal block at 0x0000019E6F573200, 8 bytes long.
Data: <P&Wo > 50 26 57 6F 9E 01 00 00
{293} normal block at 0x0000019E6F55E260, 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 0x0000019E6F5733E0, 16 bytes long.
Data: <HAWo > 48 41 57 6F 9E 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000019E6F573B10, 16 bytes long.
Data: < AWo > 20 41 57 6F 9E 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000019E6F56EB90, 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 0x0000019E6F572EE0, 16 bytes long.
Data: < @Wo > F8 40 57 6F 9E 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000019E6F5730C0, 16 bytes long.
Data: < @Wo > D0 40 57 6F 9E 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000019E6F572F30, 16 bytes long.
Data: < @Wo > A8 40 57 6F 9E 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000019E6F573A70, 16 bytes long.
Data: < @Wo > 80 40 57 6F 9E 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000019E6F56C7E0, 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 0x0000019E6F572E90, 16 bytes long.
Data: < Vo > C8 DC 56 6F 9E 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000019E6F56E9B0, 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 0x0000019E6F573390, 16 bytes long.
Data: < Vo > A0 DC 56 6F 9E 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000019E6F573890, 16 bytes long.
Data: <x Vo > 78 DC 56 6F 9E 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000019E6F5734D0, 16 bytes long.
Data: <P Vo > 50 DC 56 6F 9E 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000019E6F573660, 16 bytes long.
Data: <( Vo > 28 DC 56 6F 9E 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000019E6F573020, 16 bytes long.
Data: < Vo > 00 DC 56 6F 9E 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000019E6F572E40, 16 bytes long.
Data: < Vo > D8 DB 56 6F 9E 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000019E6F56E110, 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 0x0000019E6F573840, 16 bytes long.
Data: < Vo > B0 DB 56 6F 9E 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000019E6F56DBB0, 320 bytes long.
Data: <@8Wo Vo > 40 38 57 6F 9E 01 00 00 10 E1 56 6F 9E 01 00 00
{272} normal block at 0x0000019E6F5737F0, 16 bytes long.
Data: <`@Wo > 60 40 57 6F 9E 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000019E6F573480, 16 bytes long.
Data: <8@Wo > 38 40 57 6F 9E 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000019E6F56E950, 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 0x0000019E6F573930, 16 bytes long.
Data: < @Wo > 10 40 57 6F 9E 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000019E6F56EE30, 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 0x0000019E6F573110, 16 bytes long.
Data: <X?Wo > 58 3F 57 6F 9E 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000019E6F572D50, 16 bytes long.
Data: <0?Wo > 30 3F 57 6F 9E 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000019E6F573520, 16 bytes long.
Data: < ?Wo > 08 3F 57 6F 9E 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000019E6F573C00, 16 bytes long.
Data: < >Wo > E0 3E 57 6F 9E 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000019E6F572CB0, 16 bytes long.
Data: < >Wo > B8 3E 57 6F 9E 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000019E6F573AC0, 16 bytes long.
Data: < >Wo > 90 3E 57 6F 9E 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000019E6F5737A0, 16 bytes long.
Data: < Vo > 90 CD 56 6F 9E 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000019E6F56CD90, 40 bytes long.
Data: < 7Wo *Wo > A0 37 57 6F 9E 01 00 00 D0 2A 57 6F 9E 01 00 00
{258} normal block at 0x0000019E6F572FD0, 16 bytes long.
Data: <p>Wo > 70 3E 57 6F 9E 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000019E6F5731B0, 16 bytes long.
Data: <H>Wo > 48 3E 57 6F 9E 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000019E6F56E7D0, 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 0x0000019E6F573750, 16 bytes long.
Data: < >Wo > 20 3E 57 6F 9E 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000019E6F573E20, 992 bytes long.
Data: <P7Wo Vo > 50 37 57 6F 9E 01 00 00 D0 E7 56 6F 9E 01 00 00
{90} normal block at 0x0000019E6F56E350, 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 0x0000019E6F568AF0, 16 bytes long.
Data: <0 Vo > 30 C9 56 6F 9E 01 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x0000019E6F56C930, 40 bytes long.
Data: < Vo P Vo > F0 8A 56 6F 9E 01 00 00 50 E3 56 6F 9E 01 00 00
{67} normal block at 0x0000019E6F568D20, 16 bytes long.
Data: < ) > 80 EA 90 29 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000019E6F568BE0, 16 bytes long.
Data: <@ ) > 40 E9 90 29 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000019E6F5683C0, 16 bytes long.
Data: < W ) > F8 57 8D 29 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000019E6F568A00, 16 bytes long.
Data: < W ) > D8 57 8D 29 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000019E6F568500, 16 bytes long.
Data: <P ) > 50 04 8D 29 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000019E6F568370, 16 bytes long.
Data: <0 ) > 30 04 8D 29 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000019E6F568320, 16 bytes long.
Data: < ) > E0 02 8D 29 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000019E6F568CD0, 16 bytes long.
Data: < ) > 10 04 8D 29 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000019E6F568190, 16 bytes long.
Data: <p ) > 70 04 8D 29 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000019E6F567F10, 16 bytes long.
Data: < ) > 18 C0 8B 29 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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