Task 38608693
| Name | p38_A05_A13_r0_2-QUICO_ATM_OpenFF_p38-0-6-RND3538_2 |
| Workunit | 31561419 |
| Created | 14 Apr 2026, 17:48:54 UTC |
| Sent | 14 Apr 2026, 17:48:57 UTC |
| Report deadline | 19 Apr 2026, 17:48:57 UTC |
| Received | 17 Apr 2026, 21:24:55 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 649388 |
| Run time | 4 hours 8 min 57 sec |
| CPU time | 3 hours 56 min 3 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 | 604.44 MB |
| Peak swap size | 6.96 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
19:50:20 (12552): wrapper (7.9.26016): starting
19:50:20 (12552): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A13_0.pdb
QB_A05_A13_0.xml
QB_A05_A13.inpcrd
QB_A05_A13_input.yaml
QB_A05_A13.pdb
QB_A05_A13.prmtop
QB_A05_A13_sys.xml
run.bat
run.sh
19:50:21 (12552): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:50:21 (12552): 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\11\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\11\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.
21:44:13 (1912): wrapper (7.9.26016): starting
21:44:14 (1912): 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\11\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
22:19:45 (14296): wrapper (7.9.26016): starting
22:19:45 (14296): 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\11\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
23:24:18 (14296): C:/Windows/system32/cmd.exe exited; CPU time 3770.734375
23:24:18 (14296): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 78325519 bytes.
Dumping objects ->
{1597} normal block at 0x000001AA616872B0, 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 0x000001AA616877F0, 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 0x000001AA616875C0, 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 0x000001AA61687470, 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 0x000001AA61687400, 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 0x000001AA61670A50, 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 0x000001AA616883B0, 8 bytes long.
Data: < a > 00 00 BC 61 AA 01 00 00
{311} normal block at 0x000001AA616880E0, 8 bytes long.
Data: <0 ha > 30 8E 68 61 AA 01 00 00
{302} normal block at 0x000001AA61674170, 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 0x000001AA61687F50, 16 bytes long.
Data: <8 ha > 38 8D 68 61 AA 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001AA616884A0, 16 bytes long.
Data: < ha > 10 8D 68 61 AA 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001AA616826A0, 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 0x000001AA61687FA0, 16 bytes long.
Data: < ha > E8 8C 68 61 AA 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001AA61688900, 16 bytes long.
Data: < ha > C0 8C 68 61 AA 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001AA61688360, 16 bytes long.
Data: < ha > 98 8C 68 61 AA 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001AA61688540, 16 bytes long.
Data: <p ha > 70 8C 68 61 AA 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001AA61687390, 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 0x000001AA61688450, 16 bytes long.
Data: <H fa > 48 FE 66 61 AA 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001AA61681D40, 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 0x000001AA61687AF0, 16 bytes long.
Data: < fa > 20 FE 66 61 AA 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001AA61688180, 16 bytes long.
Data: < fa > F8 FD 66 61 AA 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001AA616889A0, 16 bytes long.
Data: < fa > D0 FD 66 61 AA 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001AA616888B0, 16 bytes long.
Data: < fa > A8 FD 66 61 AA 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001AA61687F00, 16 bytes long.
Data: < fa > 80 FD 66 61 AA 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001AA61688770, 16 bytes long.
Data: <X fa > 58 FD 66 61 AA 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001AA616820A0, 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 0x000001AA61687E60, 16 bytes long.
Data: <0 fa > 30 FD 66 61 AA 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001AA6166FD30, 320 bytes long.
Data: <`~ha ha > 60 7E 68 61 AA 01 00 00 A0 20 68 61 AA 01 00 00
{281} normal block at 0x000001AA61687D70, 16 bytes long.
Data: <P ha > 50 8C 68 61 AA 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001AA61687D20, 16 bytes long.
Data: <( ha > 28 8C 68 61 AA 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001AA61681F80, 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 0x000001AA61688680, 16 bytes long.
Data: < ha > 00 8C 68 61 AA 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001AA616822E0, 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 0x000001AA61688270, 16 bytes long.
Data: <H ha > 48 8B 68 61 AA 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001AA61687AA0, 16 bytes long.
Data: < ha > 20 8B 68 61 AA 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001AA61688950, 16 bytes long.
Data: < ha > F8 8A 68 61 AA 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001AA61687A50, 16 bytes long.
Data: < ha > D0 8A 68 61 AA 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001AA61687CD0, 16 bytes long.
Data: < ha > A8 8A 68 61 AA 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001AA61687BE0, 16 bytes long.
Data: < ha > 80 8A 68 61 AA 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001AA61687EB0, 16 bytes long.
Data: <@rha > 40 72 68 61 AA 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001AA61687240, 40 bytes long.
Data: < ~ha P ga > B0 7E 68 61 AA 01 00 00 50 0A 67 61 AA 01 00 00
{267} normal block at 0x000001AA61688720, 16 bytes long.
Data: <` ha > 60 8A 68 61 AA 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001AA61687E10, 16 bytes long.
Data: <8 ha > 38 8A 68 61 AA 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001AA61681CE0, 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 0x000001AA61687B90, 16 bytes long.
Data: < ha > 10 8A 68 61 AA 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001AA61688A10, 992 bytes long.
Data: < {ha ha > 90 7B 68 61 AA 01 00 00 E0 1C 68 61 AA 01 00 00
{99} normal block at 0x000001AA616827C0, 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 0x000001AA6167F100, 16 bytes long.
Data: < sha > 20 73 68 61 AA 01 00 00 00 00 00 00 00 00 00 00
{97} normal block at 0x000001AA61687320, 40 bytes long.
Data: < ga 'ha > 00 F1 67 61 AA 01 00 00 C0 27 68 61 AA 01 00 00
{76} normal block at 0x000001AA6167FBA0, 16 bytes long.
Data: < " > 80 EA 22 AA F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001AA6167F560, 16 bytes long.
Data: <@ " > 40 E9 22 AA F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001AA6167F510, 16 bytes long.
Data: < W > F8 57 1F AA F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001AA6167F8D0, 16 bytes long.
Data: < W > D8 57 1F AA F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001AA6167FA60, 16 bytes long.
Data: <P > 50 04 1F AA F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001AA6167F830, 16 bytes long.
Data: <0 > 30 04 1F AA F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001AA6167FE70, 16 bytes long.
Data: < > E0 02 1F AA F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001AA6167F470, 16 bytes long.
Data: < > 10 04 1F AA F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001AA6167F0B0, 16 bytes long.
Data: <p > 70 04 1F AA F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001AA6167F6F0, 16 bytes long.
Data: < > 18 C0 1D AA F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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