Task 38638811
| Name | BACE_A01_A07_r0_1-QUICO_ATM_OpenFF23_NAGL_BACE-3-6-RND5921_0 |
| Workunit | 31586528 |
| Created | 30 Apr 2026, 11:02:16 UTC |
| Sent | 30 Apr 2026, 11:02:20 UTC |
| Report deadline | 5 May 2026, 11:02:20 UTC |
| Received | 7 May 2026, 9:20:47 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 605863 |
| Run time | 10 hours 25 min |
| CPU time | 9 hours 19 min 3 sec |
| Validate state | Task was reported too late to validate |
| Credit | 0.00 |
| Device peak FLOPS | 6,150.14 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 604.62 MB |
| Peak swap size | 8.22 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
13:04:30 (18372): wrapper (7.9.26016): starting
13:04:30 (18372): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A07_0.pdb
QB_A01_A07_0.xml
QB_A01_A07.inpcrd
QB_A01_A07_input.yaml
QB_A01_A07.pdb
QB_A01_A07.prmtop
QB_A01_A07_sys.xml
run.bat
run.sh
13:04:31 (18372): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:04:31 (18372): 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.
06:01:28 (20252): wrapper (7.9.26016): starting
06:01:28 (20252): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ya existe el subdirectorio o el archivo C:\ProgramData\BOINC\slots\0\tmp.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
11:20:21 (20252): C:/Windows/system32/cmd.exe exited; CPU time 17191.140625
11:20:21 (20252): 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: 291669568 bytes.
Dumping objects ->
{1785} normal block at 0x000001F042B85310, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1774} normal block at 0x000001F042B84DD0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1763} normal block at 0x000001F042B84C80, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1752} normal block at 0x000001F042B84CF0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1741} normal block at 0x000001F042B85150, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1710} normal block at 0x000001F042B85950, 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) : {1697} normal block at 0x000001F042B85CD0, 8 bytes long.
Data: < B > 00 00 B4 42 F0 01 00 00
{307} normal block at 0x000001F042B85EB0, 8 bytes long.
Data: <0n B > 30 6E B8 42 F0 01 00 00
{298} normal block at 0x000001F042B709E0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000001F042B85C80, 16 bytes long.
Data: <8m B > 38 6D B8 42 F0 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001F042B85E10, 16 bytes long.
Data: < m B > 10 6D B8 42 F0 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001F042B7FC50, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000001F042B85AF0, 16 bytes long.
Data: < l B > E8 6C B8 42 F0 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001F042B867C0, 16 bytes long.
Data: < l B > C0 6C B8 42 F0 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001F042B86860, 16 bytes long.
Data: < l B > 98 6C B8 42 F0 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001F042B85C30, 16 bytes long.
Data: <pl B > 70 6C B8 42 F0 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F042B850E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000001F042B86400, 16 bytes long.
Data: < X B > E8 58 B8 42 F0 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F042B803D0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000001F042B86950, 16 bytes long.
Data: < X B > C0 58 B8 42 F0 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F042B86130, 16 bytes long.
Data: < X B > 98 58 B8 42 F0 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001F042B85FA0, 16 bytes long.
Data: <pX B > 70 58 B8 42 F0 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F042B86360, 16 bytes long.
Data: <HX B > 48 58 B8 42 F0 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F042B86220, 16 bytes long.
Data: < X B > 20 58 B8 42 F0 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F042B860E0, 16 bytes long.
Data: < W B > F8 57 B8 42 F0 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F042B80070, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000001F042B869A0, 16 bytes long.
Data: < W B > D0 57 B8 42 F0 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F042B857D0, 320 bytes long.
Data: < i B p B > A0 69 B8 42 F0 01 00 00 70 00 B8 42 F0 01 00 00
{277} normal block at 0x000001F042B86630, 16 bytes long.
Data: <Pl B > 50 6C B8 42 F0 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F042B86540, 16 bytes long.
Data: <(l B > 28 6C B8 42 F0 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F042B7FDD0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000001F042B862C0, 16 bytes long.
Data: < l B > 00 6C B8 42 F0 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F042B7FD70, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000001F042B85DC0, 16 bytes long.
Data: <Hk B > 48 6B B8 42 F0 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001F042B861D0, 16 bytes long.
Data: < k B > 20 6B B8 42 F0 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F042B86180, 16 bytes long.
Data: < j B > F8 6A B8 42 F0 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F042B864F0, 16 bytes long.
Data: < j B > D0 6A B8 42 F0 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F042B86040, 16 bytes long.
Data: < j B > A8 6A B8 42 F0 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F042B863B0, 16 bytes long.
Data: < j B > 80 6A B8 42 F0 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F042B85D70, 16 bytes long.
Data: <`M B > 60 4D B8 42 F0 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001F042B84D60, 40 bytes long.
Data: <p] B PY B > 70 5D B8 42 F0 01 00 00 50 59 B8 42 F0 01 00 00
{263} normal block at 0x000001F042B86770, 16 bytes long.
Data: <`j B > 60 6A B8 42 F0 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F042B86810, 16 bytes long.
Data: <8j B > 38 6A B8 42 F0 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001F042B80250, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000001F042B86270, 16 bytes long.
Data: < j B > 10 6A B8 42 F0 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001F042B86A10, 992 bytes long.
Data: <pb B P B > 70 62 B8 42 F0 01 00 00 50 02 B8 42 F0 01 00 00
{95} normal block at 0x000001F042B80550, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000001F042B7D720, 16 bytes long.
Data: < N B > B0 4E B8 42 F0 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001F042B84EB0, 40 bytes long.
Data: < B P B > 20 D7 B7 42 F0 01 00 00 50 05 B8 42 F0 01 00 00
{72} normal block at 0x000001F042B7E2B0, 16 bytes long.
Data: < d > 80 EA 0D 64 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001F042B7DD10, 16 bytes long.
Data: <@ d > 40 E9 0D 64 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001F042B7D680, 16 bytes long.
Data: < W d > F8 57 0A 64 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001F042B7D950, 16 bytes long.
Data: < W d > D8 57 0A 64 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001F042B7D7C0, 16 bytes long.
Data: <P d > 50 04 0A 64 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001F042B7DFE0, 16 bytes long.
Data: <0 d > 30 04 0A 64 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F042B7D900, 16 bytes long.
Data: < d > E0 02 0A 64 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F042B7DB80, 16 bytes long.
Data: < d > 10 04 0A 64 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F042B7E210, 16 bytes long.
Data: <p d > 70 04 0A 64 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001F042B7D8B0, 16 bytes long.
Data: < d > 18 C0 08 64 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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