Task 38639983
| Name | cdk8_A26_A01_r0_1-QUICO_ATM_OpenFF23_NAGL_cdk8-3-6-RND8047_0 |
| Workunit | 31587442 |
| Created | 1 May 2026, 5:10:29 UTC |
| Sent | 1 May 2026, 5:10:34 UTC |
| Report deadline | 6 May 2026, 5:10:34 UTC |
| Received | 2 May 2026, 15:48:20 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 618086 |
| Run time | 15 hours 17 min 6 sec |
| CPU time | 14 hours 8 min 32 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 11,340.35 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 972.64 MB |
| Peak swap size | 8.81 GB |
| Peak disk usage | 3.26 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:42:08 (39600): wrapper (7.9.26016): starting
16:42:08 (39600): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A01_0.pdb
QB_A26_A01_0.xml
QB_A26_A01.inpcrd
QB_A26_A01_input.yaml
QB_A26_A01.pdb
QB_A26_A01.prmtop
QB_A26_A01_sys.xml
run.bat
run.sh
16:42:11 (39600): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:42:11 (39600): 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.
21:32:01 (6948): wrapper (7.9.26016): starting
21:32:01 (6948): 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
08:47:37 (6948): C:/Windows/system32/cmd.exe exited; CPU time 38375.390625
08:47:37 (6948): 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: 689566404 bytes.
Dumping objects ->
{1802} normal block at 0x0000018FB5567860, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1791} normal block at 0x0000018FB55679B0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1780} normal block at 0x0000018FB5567A90, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1769} normal block at 0x0000018FB5567940, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1758} normal block at 0x0000018FB55676A0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1727} normal block at 0x0000018FB554EA40, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1716} normal block at 0x0000018FB554CBA0, 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) : {1713} normal block at 0x0000018FB55682C0, 8 bytes long.
Data: < M > 00 00 4D B5 8F 01 00 00
{998} normal block at 0x0000018FB554E060, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{309} normal block at 0x0000018FB5568950, 8 bytes long.
Data: < V > 20 94 56 B5 8F 01 00 00
{300} normal block at 0x0000018FB5550580, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x0000018FB5568BD0, 16 bytes long.
Data: <( V > 28 93 56 B5 8F 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000018FB5568590, 16 bytes long.
Data: < V > 00 93 56 B5 8F 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000018FB5562020, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x0000018FB5568860, 16 bytes long.
Data: < V > D8 92 56 B5 8F 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000018FB5568F40, 16 bytes long.
Data: < V > B0 92 56 B5 8F 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000018FB5568C70, 16 bytes long.
Data: < V > 88 92 56 B5 8F 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000018FB5568180, 16 bytes long.
Data: <` V > 60 92 56 B5 8F 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000018FB5567A20, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x0000018FB5568900, 16 bytes long.
Data: < V > B8 14 56 B5 8F 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000018FB5562140, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x0000018FB5568A40, 16 bytes long.
Data: < V > 90 14 56 B5 8F 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000018FB5568C20, 16 bytes long.
Data: <h V > 68 14 56 B5 8F 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000018FB55689F0, 16 bytes long.
Data: <@ V > 40 14 56 B5 8F 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000018FB5568EF0, 16 bytes long.
Data: < V > 18 14 56 B5 8F 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000018FB5568DB0, 16 bytes long.
Data: < V > F0 13 56 B5 8F 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000018FB55684A0, 16 bytes long.
Data: < V > C8 13 56 B5 8F 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000018FB5561E40, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x0000018FB55683B0, 16 bytes long.
Data: < V > A0 13 56 B5 8F 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000018FB55613A0, 320 bytes long.
Data: < V @ V > B0 83 56 B5 8F 01 00 00 40 1E 56 B5 8F 01 00 00
{279} normal block at 0x0000018FB5568450, 16 bytes long.
Data: <@ V > 40 92 56 B5 8F 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000018FB5568400, 16 bytes long.
Data: < V > 18 92 56 B5 8F 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000018FB55617E0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x0000018FB55685E0, 16 bytes long.
Data: < V > F0 91 56 B5 8F 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000018FB5561D20, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x0000018FB55688B0, 16 bytes long.
Data: <8 V > 38 91 56 B5 8F 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000018FB5568B80, 16 bytes long.
Data: < V > 10 91 56 B5 8F 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000018FB5568540, 16 bytes long.
Data: < V > E8 90 56 B5 8F 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000018FB5568EA0, 16 bytes long.
Data: < V > C0 90 56 B5 8F 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000018FB5568D10, 16 bytes long.
Data: < V > 98 90 56 B5 8F 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000018FB5568220, 16 bytes long.
Data: <p V > 70 90 56 B5 8F 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000018FB5568360, 16 bytes long.
Data: < uV > C0 75 56 B5 8F 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000018FB55675C0, 40 bytes long.
Data: <` V @ T > 60 83 56 B5 8F 01 00 00 40 EA 54 B5 8F 01 00 00
{265} normal block at 0x0000018FB5568D60, 16 bytes long.
Data: <P V > 50 90 56 B5 8F 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000018FB5568E50, 16 bytes long.
Data: <( V > 28 90 56 B5 8F 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000018FB5561F60, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x0000018FB5568E00, 16 bytes long.
Data: < V > 00 90 56 B5 8F 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000018FB5569000, 992 bytes long.
Data: < V ` V > 00 8E 56 B5 8F 01 00 00 60 1F 56 B5 8F 01 00 00
{97} normal block at 0x0000018FB5561AE0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x0000018FB555FEC0, 16 bytes long.
Data: < wV > 10 77 56 B5 8F 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x0000018FB5567710, 40 bytes long.
Data: < U V > C0 FE 55 B5 8F 01 00 00 E0 1A 56 B5 8F 01 00 00
{74} normal block at 0x0000018FB5560410, 16 bytes long.
Data: < > 80 EA 83 AA F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000018FB5560280, 16 bytes long.
Data: <@ > 40 E9 83 AA F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000018FB5560050, 16 bytes long.
Data: < W > F8 57 80 AA F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000018FB555FF10, 16 bytes long.
Data: < W > D8 57 80 AA F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000018FB555FE70, 16 bytes long.
Data: <P > 50 04 80 AA F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000018FB55603C0, 16 bytes long.
Data: <0 > 30 04 80 AA F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000018FB5560000, 16 bytes long.
Data: < > E0 02 80 AA F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000018FB55604B0, 16 bytes long.
Data: < > 10 04 80 AA F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000018FB555FA60, 16 bytes long.
Data: <p > 70 04 80 AA F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000018FB555F920, 16 bytes long.
Data: < ~ > 18 C0 7E AA F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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