Task 38635884
| Name | BACE_A18_A07_r0_4-QUICO_ATM_OpenFF23_NAGL_BACE-2-6-RND9604_0 |
| Workunit | 31584234 |
| Created | 28 Apr 2026, 20:02:38 UTC |
| Sent | 28 Apr 2026, 20:02:50 UTC |
| Report deadline | 3 May 2026, 20:02:50 UTC |
| Received | 30 Apr 2026, 19:13:50 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 649388 |
| Run time | 3 hours 31 min 53 sec |
| CPU time | 3 hours 29 min 29 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 31,343.29 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 585.73 MB |
| Peak swap size | 6.83 GB |
| Peak disk usage | 4.05 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
22:04:02 (6192): wrapper (7.9.26016): starting
22:04:02 (6192): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A07_0.pdb
QB_A18_A07_0.xml
QB_A18_A07.inpcrd
QB_A18_A07_input.yaml
QB_A18_A07.pdb
QB_A18_A07.prmtop
QB_A18_A07_sys.xml
run.bat
run.sh
22:04:04 (6192): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:04:04 (6192): 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.
19:28:01 (18292): wrapper (7.9.26016): starting
19:28:01 (18292): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
21:13:21 (18292): C:/Windows/system32/cmd.exe exited; CPU time 6341.671875
21:13:21 (18292): 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: 115973092 bytes.
Dumping objects ->
{1597} normal block at 0x00000259D4912E90, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1586} normal block at 0x00000259D49131A0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1575} normal block at 0x00000259D4912E20, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1564} normal block at 0x00000259D49130C0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1553} normal block at 0x00000259D49133D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1522} normal block at 0x00000259D4900A50, 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) : {1509} normal block at 0x00000259D49177F0, 8 bytes long.
Data: < Y > 00 00 8E D4 59 02 00 00
{311} normal block at 0x00000259D4917610, 8 bytes long.
Data: < Y > E0 80 91 D4 59 02 00 00
{302} normal block at 0x00000259D4902980, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{301} normal block at 0x00000259D4917930, 16 bytes long.
Data: < Y > E8 7F 91 D4 59 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x00000259D4917750, 16 bytes long.
Data: < Y > C0 7F 91 D4 59 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x00000259D4910F90, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{298} normal block at 0x00000259D4917390, 16 bytes long.
Data: < Y > 98 7F 91 D4 59 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000259D4916DA0, 16 bytes long.
Data: <p Y > 70 7F 91 D4 59 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000259D4917250, 16 bytes long.
Data: <H Y > 48 7F 91 D4 59 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000259D4916F30, 16 bytes long.
Data: < Y > 20 7F 91 D4 59 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000259D4913130, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{293} normal block at 0x00000259D4917110, 16 bytes long.
Data: <H Y > 48 FE 8F D4 59 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000259D49119B0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{291} normal block at 0x00000259D49178E0, 16 bytes long.
Data: < Y > 20 FE 8F D4 59 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000259D49177A0, 16 bytes long.
Data: < Y > F8 FD 8F D4 59 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000259D4917070, 16 bytes long.
Data: < Y > D0 FD 8F D4 59 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000259D4917A20, 16 bytes long.
Data: < Y > A8 FD 8F D4 59 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000259D4917980, 16 bytes long.
Data: < Y > 80 FD 8F D4 59 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000259D4917570, 16 bytes long.
Data: <X Y > 58 FD 8F D4 59 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000259D49113B0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{283} normal block at 0x00000259D4917840, 16 bytes long.
Data: <0 Y > 30 FD 8F D4 59 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000259D48FFD30, 320 bytes long.
Data: <@x Y Y > 40 78 91 D4 59 02 00 00 B0 13 91 D4 59 02 00 00
{281} normal block at 0x00000259D4916DF0, 16 bytes long.
Data: < Y > 00 7F 91 D4 59 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000259D4917200, 16 bytes long.
Data: < ~ Y > D8 7E 91 D4 59 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000259D4911290, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{278} normal block at 0x00000259D49170C0, 16 bytes long.
Data: < ~ Y > B0 7E 91 D4 59 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000259D4910E70, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{276} normal block at 0x00000259D4917520, 16 bytes long.
Data: < } Y > F8 7D 91 D4 59 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000259D4917340, 16 bytes long.
Data: < } Y > D0 7D 91 D4 59 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000259D4917A70, 16 bytes long.
Data: < } Y > A8 7D 91 D4 59 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000259D4917C50, 16 bytes long.
Data: < } Y > 80 7D 91 D4 59 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000259D4917020, 16 bytes long.
Data: <X} Y > 58 7D 91 D4 59 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000259D49172F0, 16 bytes long.
Data: <0} Y > 30 7D 91 D4 59 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000259D4917480, 16 bytes long.
Data: <`3 Y > 60 33 91 D4 59 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000259D4913360, 40 bytes long.
Data: < t Y P Y > 80 74 91 D4 59 02 00 00 50 0A 90 D4 59 02 00 00
{267} normal block at 0x00000259D4917660, 16 bytes long.
Data: < } Y > 10 7D 91 D4 59 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000259D49171B0, 16 bytes long.
Data: < | Y > E8 7C 91 D4 59 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000259D4911470, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{264} normal block at 0x00000259D4917430, 16 bytes long.
Data: < | Y > C0 7C 91 D4 59 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000259D4917CC0, 992 bytes long.
Data: <0t Y p Y > 30 74 91 D4 59 02 00 00 70 14 91 D4 59 02 00 00
{99} normal block at 0x00000259D49111D0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{98} normal block at 0x00000259D490E3D0, 16 bytes long.
Data: < 5 Y > 20 35 91 D4 59 02 00 00 00 00 00 00 00 00 00 00
{97} normal block at 0x00000259D4913520, 40 bytes long.
Data: < Y Y > D0 E3 90 D4 59 02 00 00 D0 11 91 D4 59 02 00 00
{76} normal block at 0x00000259D490E1F0, 16 bytes long.
Data: < i6 > 80 EA 69 36 F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x00000259D490EE20, 16 bytes long.
Data: <@ i6 > 40 E9 69 36 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x00000259D490E880, 16 bytes long.
Data: < Wf6 > F8 57 66 36 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x00000259D490E6F0, 16 bytes long.
Data: < Wf6 > D8 57 66 36 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000259D490EC40, 16 bytes long.
Data: <P f6 > 50 04 66 36 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000259D490E150, 16 bytes long.
Data: <0 f6 > 30 04 66 36 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000259D490EEC0, 16 bytes long.
Data: < f6 > E0 02 66 36 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000259D490E5B0, 16 bytes long.
Data: < f6 > 10 04 66 36 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000259D490E380, 16 bytes long.
Data: <p f6 > 70 04 66 36 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000259D490E830, 16 bytes long.
Data: < d6 > 18 C0 64 36 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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