Task 38610025
| Name | hif2a_A11_A07_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a-2-6-RND3537_0 |
| Workunit | 31562996 |
| Created | 15 Apr 2026, 5:33:57 UTC |
| Sent | 15 Apr 2026, 5:34:04 UTC |
| Report deadline | 20 Apr 2026, 5:34:04 UTC |
| Received | 15 Apr 2026, 12:31:35 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651099 |
| Run time | 2 hours 56 min 24 sec |
| CPU time | 2 hours 47 min 30 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,773.77 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 444.28 MB |
| Peak swap size | 3.58 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:56:25 (12808): wrapper (7.9.26016): starting
10:56:25 (12808): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A07_0.pdb
QB_A11_A07_0.xml
QB_A11_A07.inpcrd
QB_A11_A07_input.yaml
QB_A11_A07.pdb
QB_A11_A07.prmtop
QB_A11_A07_sys.xml
run.bat
run.sh
10:56:26 (12808): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:56:26 (12808): 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\2\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\2\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.
13:02:06 (16160): wrapper (7.9.26016): starting
13:02:06 (16160): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\2\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
14:31:14 (16160): C:/Windows/system32/cmd.exe exited; CPU time 5111.875000
14:31:14 (16160): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 78054774 bytes.
Dumping objects ->
{1813} normal block at 0x00000209E0A15E10, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1802} normal block at 0x00000209E0A15EF0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1791} normal block at 0x00000209E0A15B70, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1780} normal block at 0x00000209E0A15C50, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1769} normal block at 0x00000209E0A15D30, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1738} normal block at 0x00000209E0A02800, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1727} normal block at 0x00000209E0A01610, 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) : {1724} normal block at 0x00000209E0A19BD0, 8 bytes long.
Data: < > 00 00 D6 E0 09 02 00 00
{1003} normal block at 0x00000209E0A194D0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{308} normal block at 0x00000209E0A19F90, 8 bytes long.
Data: <PQ > 50 51 A1 E0 09 02 00 00
{299} normal block at 0x00000209E0A04CF0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x00000209E0A1A4E0, 16 bytes long.
Data: < > E8 AB A1 E0 09 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000209E0A1A530, 16 bytes long.
Data: < > C0 AB A1 E0 09 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000209E0A14370, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x00000209E0A1A120, 16 bytes long.
Data: < > 98 AB A1 E0 09 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000209E0A19B80, 16 bytes long.
Data: <p > 70 AB A1 E0 09 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000209E0A199F0, 16 bytes long.
Data: <H > 48 AB A1 E0 09 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000209E0A1A080, 16 bytes long.
Data: < > 20 AB A1 E0 09 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000209E0A160B0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x00000209E0A1A030, 16 bytes long.
Data: <x > 78 1A A0 E0 09 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000209E0A13B90, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x00000209E0A19F40, 16 bytes long.
Data: <P > 50 1A A0 E0 09 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000209E0A19B30, 16 bytes long.
Data: <( > 28 1A A0 E0 09 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000209E0A1A670, 16 bytes long.
Data: < > 00 1A A0 E0 09 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000209E0A1A490, 16 bytes long.
Data: < > D8 19 A0 E0 09 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000209E0A19EF0, 16 bytes long.
Data: < > B0 19 A0 E0 09 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000209E0A19EA0, 16 bytes long.
Data: < > 88 19 A0 E0 09 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000209E0A13E90, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x00000209E0A19FE0, 16 bytes long.
Data: <` > 60 19 A0 E0 09 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000209E0A01960, 320 bytes long.
Data: < > > E0 9F A1 E0 09 02 00 00 90 3E A1 E0 09 02 00 00
{278} normal block at 0x00000209E0A19900, 16 bytes long.
Data: < > 00 AB A1 E0 09 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000209E0A1A3A0, 16 bytes long.
Data: < > D8 AA A1 E0 09 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000209E0A142B0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x00000209E0A199A0, 16 bytes long.
Data: < > B0 AA A1 E0 09 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000209E0A14010, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x00000209E0A1A620, 16 bytes long.
Data: < > F8 A9 A1 E0 09 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000209E0A1A440, 16 bytes long.
Data: < > D0 A9 A1 E0 09 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000209E0A1A7B0, 16 bytes long.
Data: < > A8 A9 A1 E0 09 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000209E0A19A40, 16 bytes long.
Data: < > 80 A9 A1 E0 09 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000209E0A19E00, 16 bytes long.
Data: <X > 58 A9 A1 E0 09 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000209E0A19AE0, 16 bytes long.
Data: <0 > 30 A9 A1 E0 09 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000209E0A1A760, 16 bytes long.
Data: < [ > E0 5B A1 E0 09 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000209E0A15BE0, 40 bytes long.
Data: <` ( > 60 A7 A1 E0 09 02 00 00 00 28 A0 E0 09 02 00 00
{264} normal block at 0x00000209E0A1A350, 16 bytes long.
Data: < > 10 A9 A1 E0 09 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000209E0A1A6C0, 16 bytes long.
Data: < > E8 A8 A1 E0 09 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000209E0A13D70, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x00000209E0A1A300, 16 bytes long.
Data: < > C0 A8 A1 E0 09 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000209E0A1A8C0, 992 bytes long.
Data: < p= > 00 A3 A1 E0 09 02 00 00 70 3D A1 E0 09 02 00 00
{96} normal block at 0x00000209E0A14490, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x00000209E0A0EAF0, 16 bytes long.
Data: < a > 20 61 A1 E0 09 02 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x00000209E0A16120, 40 bytes long.
Data: < D > F0 EA A0 E0 09 02 00 00 90 44 A1 E0 09 02 00 00
{73} normal block at 0x00000209E0A0DFB0, 16 bytes long.
Data: < l6 > 80 EA 6C 36 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000209E0A0E3C0, 16 bytes long.
Data: <@ l6 > 40 E9 6C 36 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000209E0A0E190, 16 bytes long.
Data: < Wi6 > F8 57 69 36 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000209E0A0E5F0, 16 bytes long.
Data: < Wi6 > D8 57 69 36 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000209E0A0DDD0, 16 bytes long.
Data: <P i6 > 50 04 69 36 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000209E0A0E140, 16 bytes long.
Data: <0 i6 > 30 04 69 36 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000209E0A0E7D0, 16 bytes long.
Data: < i6 > E0 02 69 36 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000209E0A0EB90, 16 bytes long.
Data: < i6 > 10 04 69 36 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000209E0A0E320, 16 bytes long.
Data: <p i6 > 70 04 69 36 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000209E0A0E730, 16 bytes long.
Data: < g6 > 18 C0 67 36 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra