Task 38643938
| Name | BACE_A04_A35_r0_4-QUICO_ATM_OpenFF23_NAGL_BACE-5-6-RND9240_0 |
| Workunit | 31589893 |
| Created | 7 May 2026, 23:23:34 UTC |
| Sent | 7 May 2026, 23:23:41 UTC |
| Report deadline | 12 May 2026, 23:23:41 UTC |
| Received | 10 May 2026, 23:31:33 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 629688 |
| Run time | 8 hours 14 min 7 sec |
| CPU time | 8 hours 14 min 7 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 4,121.70 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 626.04 MB |
| Peak swap size | 9.66 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
01:24:26 (25500): wrapper (7.9.26016): starting
01:24:26 (25500): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A35_0.pdb
QB_A04_A35_0.xml
QB_A04_A35.inpcrd
QB_A04_A35_input.yaml
QB_A04_A35.pdb
QB_A04_A35.prmtop
QB_A04_A35_sys.xml
run.bat
run.sh
01:24:27 (25500): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:24:27 (25500): 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\18\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\18\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.
17:19:08 (24436): wrapper (7.9.26016): starting
17:19:08 (24436): 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\18\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
01:30:27 (24436): C:/Windows/system32/cmd.exe exited; CPU time 29647.312500
01:30:27 (24436): 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: 459386299 bytes.
Dumping objects ->
{1859} normal block at 0x0000022F0D979150, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1848} normal block at 0x0000022F0D979620, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1837} normal block at 0x0000022F0D9795B0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1826} normal block at 0x0000022F0D9794D0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1815} normal block at 0x0000022F0D9791C0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1784} normal block at 0x0000022F0D961F10, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1773} normal block at 0x0000022F0D974EA0, 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) : {1770} normal block at 0x0000022F0D97C1C0, 8 bytes long.
Data: < / > 00 00 F3 0D 2F 02 00 00
{1027} normal block at 0x0000022F0D962170, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{305} normal block at 0x0000022F0D97C3F0, 8 bytes long.
Data: <0 / > 30 B4 97 0D 2F 02 00 00
{296} normal block at 0x0000022F0D9653D0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x0000022F0D97BD60, 16 bytes long.
Data: <x / > 78 CD 97 0D 2F 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000022F0D97C940, 16 bytes long.
Data: <P / > 50 CD 97 0D 2F 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000022F0D975690, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x0000022F0D97C850, 16 bytes long.
Data: <( / > 28 CD 97 0D 2F 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000022F0D97C800, 16 bytes long.
Data: < / > 00 CD 97 0D 2F 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000022F0D97BCC0, 16 bytes long.
Data: < / > D8 CC 97 0D 2F 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000022F0D97C580, 16 bytes long.
Data: < / > B0 CC 97 0D 2F 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000022F0D9792A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x0000022F0D97C530, 16 bytes long.
Data: < / > A8 1E 96 0D 2F 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000022F0D975C90, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x0000022F0D97C620, 16 bytes long.
Data: < / > 80 1E 96 0D 2F 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000022F0D97C170, 16 bytes long.
Data: <X / > 58 1E 96 0D 2F 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000022F0D97C3A0, 16 bytes long.
Data: <0 / > 30 1E 96 0D 2F 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000022F0D97C760, 16 bytes long.
Data: < / > 08 1E 96 0D 2F 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000022F0D97BB80, 16 bytes long.
Data: < / > E0 1D 96 0D 2F 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000022F0D97C350, 16 bytes long.
Data: < / > B8 1D 96 0D 2F 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000022F0D975450, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x0000022F0D97BB30, 16 bytes long.
Data: < / > 90 1D 96 0D 2F 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000022F0D961D90, 320 bytes long.
Data: <0 / PT / > 30 BB 97 0D 2F 02 00 00 50 54 97 0D 2F 02 00 00
{275} normal block at 0x0000022F0D97BEF0, 16 bytes long.
Data: < / > 90 CC 97 0D 2F 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000022F0D97BAE0, 16 bytes long.
Data: <h / > 68 CC 97 0D 2F 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000022F0D975BD0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x0000022F0D97C490, 16 bytes long.
Data: <@ / > 40 CC 97 0D 2F 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000022F0D975AB0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x0000022F0D97C9E0, 16 bytes long.
Data: < / > 88 CB 97 0D 2F 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000022F0D97BC70, 16 bytes long.
Data: <` / > 60 CB 97 0D 2F 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000022F0D97C5D0, 16 bytes long.
Data: <8 / > 38 CB 97 0D 2F 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000022F0D97C260, 16 bytes long.
Data: < / > 10 CB 97 0D 2F 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000022F0D97C670, 16 bytes long.
Data: < / > E8 CA 97 0D 2F 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000022F0D97C030, 16 bytes long.
Data: < / > C0 CA 97 0D 2F 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000022F0D97BF90, 16 bytes long.
Data: <` / > 60 94 97 0D 2F 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000022F0D979460, 40 bytes long.
Data: < / / > 90 BF 97 0D 2F 02 00 00 10 1F 96 0D 2F 02 00 00
{261} normal block at 0x0000022F0D97C8F0, 16 bytes long.
Data: < / > A0 CA 97 0D 2F 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000022F0D97BC20, 16 bytes long.
Data: <x / > 78 CA 97 0D 2F 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000022F0D975B10, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x0000022F0D97C0D0, 16 bytes long.
Data: <P / > 50 CA 97 0D 2F 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000022F0D97CA50, 992 bytes long.
Data: < / [ / > D0 C0 97 0D 2F 02 00 00 10 5B 97 0D 2F 02 00 00
{93} normal block at 0x0000022F0D975870, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x0000022F0D96EAD0, 16 bytes long.
Data: < / > 90 96 97 0D 2F 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x0000022F0D979690, 40 bytes long.
Data: < / pX / > D0 EA 96 0D 2F 02 00 00 70 58 97 0D 2F 02 00 00
{70} normal block at 0x0000022F0D96EEE0, 16 bytes long.
Data: < > 80 EA F2 A1 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000022F0D96EDA0, 16 bytes long.
Data: <@ > 40 E9 F2 A1 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000022F0D96E940, 16 bytes long.
Data: < W > F8 57 EF A1 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000022F0D96E850, 16 bytes long.
Data: < W > D8 57 EF A1 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000022F0D96F2A0, 16 bytes long.
Data: <P > 50 04 EF A1 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000022F0D96F200, 16 bytes long.
Data: <0 > 30 04 EF A1 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000022F0D96F660, 16 bytes long.
Data: < > E0 02 EF A1 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000022F0D96F070, 16 bytes long.
Data: < > 10 04 EF A1 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000022F0D96F570, 16 bytes long.
Data: <p > 70 04 EF A1 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000022F0D96F4D0, 16 bytes long.
Data: < > 18 C0 ED A1 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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