Task 38599608
| Name | p38_A04_A15_r0_2-QUICO_ATM_GAFF2_NAGL_p38-0-6-RND8754_2 |
| Workunit | 31553093 |
| Created | 8 Apr 2026, 19:21:15 UTC |
| Sent | 8 Apr 2026, 19:21:22 UTC |
| Report deadline | 13 Apr 2026, 19:21:22 UTC |
| Received | 9 Apr 2026, 17:03:58 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 648578 |
| Run time | 10 hours 26 min 26 sec |
| CPU time | 10 hours 12 min 40 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 4,063.15 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 657.96 MB |
| Peak swap size | 6.71 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
21:52:13 (19528): wrapper (7.9.26016): starting
21:52:13 (19528): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A15_0.pdb
QB_A04_A15_0.xml
QB_A04_A15.inpcrd
QB_A04_A15_input.yaml
QB_A04_A15.pdb
QB_A04_A15.prmtop
QB_A04_A15_sys.xml
run.bat
run.sh
21:52:14 (19528): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:52:14 (19528): 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\0\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\0\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 0x00000227B171D7E0, 8 bytes long.
Data: < ' > 00 00 CD B1 27 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x00000227B170D7A0, 1080 bytes long.
Data: < D > 94 44 00 00 CD CD CD CD EC 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000227B1710CD0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
08:35:31 (4168): wrapper (7.9.26016): starting
08:35:31 (4168): 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\0\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
19:01:55 (4168): C:/Windows/system32/cmd.exe exited; CPU time 36760.562500
19:01:55 (4168): called boinc_finish(0)
0 bytes in 0 Free Blocks.
422 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: 541127537 bytes.
Dumping objects ->
{1900} normal block at 0x000002A1E4240640, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1889} normal block at 0x000002A1E42404F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1878} normal block at 0x000002A1E4240560, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1867} normal block at 0x000002A1E42408E0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1856} normal block at 0x000002A1E42405D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1825} normal block at 0x000002A1E422FF00, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1814} normal block at 0x000002A1E4231EC0, 83 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) : {1811} normal block at 0x000002A1E4246110, 8 bytes long.
Data: < d > 00 00 64 E4 A1 02 00 00
{1030} normal block at 0x000002A1E42326A0, 83 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{303} normal block at 0x000002A1E4245990, 8 bytes long.
Data: <ph$ > 70 68 24 E4 A1 02 00 00
{294} normal block at 0x000002A1E4231DA0, 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 0x000002A1E42456C0, 16 bytes long.
Data: <xg$ > 78 67 24 E4 A1 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002A1E4245FD0, 16 bytes long.
Data: <Pg$ > 50 67 24 E4 A1 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002A1E4240DC0, 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 0x000002A1E4245EE0, 16 bytes long.
Data: <(g$ > 28 67 24 E4 A1 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002A1E4245BC0, 16 bytes long.
Data: < g$ > 00 67 24 E4 A1 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002A1E4245B70, 16 bytes long.
Data: < f$ > D8 66 24 E4 A1 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002A1E4245B20, 16 bytes long.
Data: < f$ > B0 66 24 E4 A1 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002A1E4240790, 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 0x000002A1E4245940, 16 bytes long.
Data: < " > F8 F2 22 E4 A1 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002A1E4240B20, 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 0x000002A1E42462A0, 16 bytes long.
Data: < " > D0 F2 22 E4 A1 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002A1E42458F0, 16 bytes long.
Data: < " > A8 F2 22 E4 A1 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002A1E4245CB0, 16 bytes long.
Data: < " > 80 F2 22 E4 A1 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002A1E4245670, 16 bytes long.
Data: <X " > 58 F2 22 E4 A1 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002A1E42460C0, 16 bytes long.
Data: <0 " > 30 F2 22 E4 A1 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002A1E42458A0, 16 bytes long.
Data: < " > 08 F2 22 E4 A1 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002A1E4240E80, 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 0x000002A1E4245AD0, 16 bytes long.
Data: < " > E0 F1 22 E4 A1 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002A1E422F1E0, 320 bytes long.
Data: < Z$ $ > D0 5A 24 E4 A1 02 00 00 80 0E 24 E4 A1 02 00 00
{273} normal block at 0x000002A1E4245710, 16 bytes long.
Data: < f$ > 90 66 24 E4 A1 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002A1E4245850, 16 bytes long.
Data: <hf$ > 68 66 24 E4 A1 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002A1E42414E0, 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 0x000002A1E4245620, 16 bytes long.
Data: <@f$ > 40 66 24 E4 A1 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002A1E4240A60, 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 0x000002A1E42459E0, 16 bytes long.
Data: < e$ > 88 65 24 E4 A1 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002A1E42455D0, 16 bytes long.
Data: <`e$ > 60 65 24 E4 A1 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002A1E4246070, 16 bytes long.
Data: <8e$ > 38 65 24 E4 A1 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002A1E42454E0, 16 bytes long.
Data: < e$ > 10 65 24 E4 A1 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002A1E4246250, 16 bytes long.
Data: < d$ > E8 64 24 E4 A1 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002A1E42463E0, 16 bytes long.
Data: < d$ > C0 64 24 E4 A1 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002A1E4245800, 16 bytes long.
Data: < $ > 20 07 24 E4 A1 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002A1E4240720, 40 bytes long.
Data: < X$ " > 00 58 24 E4 A1 02 00 00 00 FF 22 E4 A1 02 00 00
{259} normal block at 0x000002A1E42457B0, 16 bytes long.
Data: < d$ > A0 64 24 E4 A1 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002A1E4245E90, 16 bytes long.
Data: <xd$ > 78 64 24 E4 A1 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002A1E4241960, 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 0x000002A1E4245490, 16 bytes long.
Data: <Pd$ > 50 64 24 E4 A1 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000002A1E4246450, 992 bytes long.
Data: < T$ ` $ > 90 54 24 E4 A1 02 00 00 60 19 24 E4 A1 02 00 00
{91} normal block at 0x000002A1E4241540, 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 0x000002A1E423D3D0, 16 bytes long.
Data: < " > E0 EE 22 E4 A1 02 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000002A1E422EEE0, 40 bytes long.
Data: < # @ $ > D0 D3 23 E4 A1 02 00 00 40 15 24 E4 A1 02 00 00
{68} normal block at 0x000002A1E423D4C0, 16 bytes long.
Data: < C > 80 EA 43 A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002A1E423D150, 16 bytes long.
Data: <@ C > 40 E9 43 A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002A1E423DD30, 16 bytes long.
Data: < W@ > F8 57 40 A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002A1E423D600, 16 bytes long.
Data: < W@ > D8 57 40 A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002A1E423D2E0, 16 bytes long.
Data: <P @ > 50 04 40 A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002A1E423D100, 16 bytes long.
Data: <0 @ > 30 04 40 A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002A1E423D5B0, 16 bytes long.
Data: < @ > E0 02 40 A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002A1E423DF10, 16 bytes long.
Data: < @ > 10 04 40 A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002A1E423DA10, 16 bytes long.
Data: <p @ > 70 04 40 A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002A1E423D290, 16 bytes long.
Data: < > > 18 C0 3E A7 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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