Task 38614066
| Name | JNK1_A18_A12_r0_2-QUICO_ATM_OpenFF_JNK1-4-6-RND7733_0 |
| Workunit | 31566464 |
| Created | 17 Apr 2026, 7:43:42 UTC |
| Sent | 17 Apr 2026, 7:43:48 UTC |
| Report deadline | 22 Apr 2026, 7:43:48 UTC |
| Received | 17 Apr 2026, 14:16:16 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 649791 |
| Run time | 5 hours 55 min 47 sec |
| CPU time | 5 hours 55 min 47 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 35,949.75 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 762.94 MB |
| Peak swap size | 25.13 GB |
| Peak disk usage | 3.46 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:45:16 (2564): wrapper (7.9.26016): starting
09:45:16 (2564): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A12_0.pdb
QB_A18_A12_0.xml
QB_A18_A12.inpcrd
QB_A18_A12_input.yaml
QB_A18_A12.pdb
QB_A18_A12.prmtop
QB_A18_A12_sys.xml
run.bat
run.sh
09:45:18 (2564): Library/usr/bin/tar.exe exited; CPU time 0.031250
09:45:18 (2564): 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\68\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\68\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.
14:38:33 (18408): wrapper (7.9.26016): starting
14:38:33 (18408): 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\68\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
14:47:29 (17600): wrapper (7.9.26016): starting
14:47:29 (17600): 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\68\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
16:15:30 (17600): C:/Windows/system32/cmd.exe exited; CPU time 5527.796875
16:15:30 (17600): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 137749271 bytes.
Dumping objects ->
{1576} normal block at 0x000001F547D3F030, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1565} normal block at 0x000001F547D3F0A0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1554} normal block at 0x000001F547D3EFC0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1543} normal block at 0x000001F547D3EEE0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1532} normal block at 0x000001F547D3EE70, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1501} normal block at 0x000001F547D2CC80, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1490} normal block at 0x000001F547D279C0, 140 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) : {1487} normal block at 0x000001F547D46B60, 8 bytes long.
Data: < I > 00 00 91 49 F5 01 00 00
{885} normal block at 0x000001F547D20780, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{300} normal block at 0x000001F547D46520, 8 bytes long.
Data: <pt G > 70 74 D4 47 F5 01 00 00
{291} normal block at 0x000001F547D3FD20, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x000001F547D46480, 16 bytes long.
Data: <xs G > 78 73 D4 47 F5 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001F547D460C0, 16 bytes long.
Data: <Ps G > 50 73 D4 47 F5 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F547D40710, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x000001F547D46390, 16 bytes long.
Data: <(s G > 28 73 D4 47 F5 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F547D46A20, 16 bytes long.
Data: < s G > 00 73 D4 47 F5 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F547D46200, 16 bytes long.
Data: < r G > D8 72 D4 47 F5 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001F547D46980, 16 bytes long.
Data: < r G > B0 72 D4 47 F5 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F547D3EBD0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x000001F547D46070, 16 bytes long.
Data: < G > B8 FC D3 47 F5 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F547D40230, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x000001F547D46C50, 16 bytes long.
Data: < G > 90 FC D3 47 F5 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F547D46020, 16 bytes long.
Data: <h G > 68 FC D3 47 F5 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001F547D469D0, 16 bytes long.
Data: <@ G > 40 FC D3 47 F5 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F547D46B10, 16 bytes long.
Data: < G > 18 FC D3 47 F5 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F547D46930, 16 bytes long.
Data: < G > F0 FB D3 47 F5 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001F547D46D40, 16 bytes long.
Data: < G > C8 FB D3 47 F5 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F547D40C50, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x000001F547D46430, 16 bytes long.
Data: < G > A0 FB D3 47 F5 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001F547D3FBA0, 320 bytes long.
Data: <0d G P G > 30 64 D4 47 F5 01 00 00 50 0C D4 47 F5 01 00 00
{270} normal block at 0x000001F547D46840, 16 bytes long.
Data: < r G > 90 72 D4 47 F5 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F547D467F0, 16 bytes long.
Data: <hr G > 68 72 D4 47 F5 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F547D40B90, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x000001F547D468E0, 16 bytes long.
Data: <@r G > 40 72 D4 47 F5 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F547D40B30, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x000001F547D46160, 16 bytes long.
Data: < q G > 88 71 D4 47 F5 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001F547D46610, 16 bytes long.
Data: <`q G > 60 71 D4 47 F5 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001F547D467A0, 16 bytes long.
Data: <8q G > 38 71 D4 47 F5 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F547D46700, 16 bytes long.
Data: < q G > 10 71 D4 47 F5 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001F547D463E0, 16 bytes long.
Data: < p G > E8 70 D4 47 F5 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001F547D465C0, 16 bytes long.
Data: < p G > C0 70 D4 47 F5 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001F547D46750, 16 bytes long.
Data: <P G > 50 EF D3 47 F5 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001F547D3EF50, 40 bytes long.
Data: <Pg G G > 50 67 D4 47 F5 01 00 00 80 CC D2 47 F5 01 00 00
{256} normal block at 0x000001F547D45EE0, 16 bytes long.
Data: < p G > A0 70 D4 47 F5 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001F547D466B0, 16 bytes long.
Data: <xp G > 78 70 D4 47 F5 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001F547D40530, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x000001F547D46AC0, 16 bytes long.
Data: <Pp G > 50 70 D4 47 F5 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001F547D47050, 992 bytes long.
Data: < j G 0 G > C0 6A D4 47 F5 01 00 00 30 05 D4 47 F5 01 00 00
{88} normal block at 0x000001F547D40410, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x000001F547D3AEB0, 16 bytes long.
Data: < G > F0 EA D3 47 F5 01 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x000001F547D3EAF0, 40 bytes long.
Data: < G G > B0 AE D3 47 F5 01 00 00 10 04 D4 47 F5 01 00 00
{65} normal block at 0x000001F547D3AAF0, 16 bytes long.
Data: < > 80 EA F6 D3 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F547D3A870, 16 bytes long.
Data: <@ > 40 E9 F6 D3 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001F547D3AE60, 16 bytes long.
Data: < W > F8 57 F3 D3 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001F547D3B2C0, 16 bytes long.
Data: < W > D8 57 F3 D3 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001F547D3B270, 16 bytes long.
Data: <P > 50 04 F3 D3 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001F547D3B590, 16 bytes long.
Data: <0 > 30 04 F3 D3 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001F547D3AAA0, 16 bytes long.
Data: < > E0 02 F3 D3 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001F547D3A7D0, 16 bytes long.
Data: < > 10 04 F3 D3 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001F547D3B090, 16 bytes long.
Data: <p > 70 04 F3 D3 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001F547D3B540, 16 bytes long.
Data: < > 18 C0 F1 D3 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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