Task 38642123
| Name | JNK1_RE_A14_A06_r0_3-QUICO_ATM_OpenFF23_NAGL_JNK1_RE-3-6-RND5714_1 |
| Workunit | 31585918 |
| Created | 5 May 2026, 0:07:15 UTC |
| Sent | 5 May 2026, 0:07:20 UTC |
| Report deadline | 10 May 2026, 0:07:20 UTC |
| Received | 8 May 2026, 8:32:38 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 649791 |
| Run time | 4 hours 46 min 56 sec |
| CPU time | 4 hours 46 min 56 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 35,949.61 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 729.04 MB |
| Peak swap size | 25.11 GB |
| Peak disk usage | 4.08 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
02:58:32 (26492): wrapper (7.9.26016): starting
02:58:32 (26492): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A06_0.pdb
QB_A14_A06_0.xml
QB_A14_A06.inpcrd
QB_A14_A06_input.yaml
QB_A14_A06.pdb
QB_A14_A06.prmtop
QB_A14_A06_sys.xml
run.bat
run.sh
02:58:36 (26492): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:58:36 (26492): 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.
03:06:22 (10948): wrapper (7.9.26016): starting
03:06:22 (10948): 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\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
07:30:31 (10948): C:/Windows/system32/cmd.exe exited; CPU time 17211.515625
07:30:31 (10948): 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: 235995104 bytes.
Dumping objects ->
{1576} normal block at 0x000002B79FCF1790, 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 0x000002B79FCF18E0, 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 0x000002B79FCF19C0, 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 0x000002B79FCF1870, 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 0x000002B79FCF1B80, 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 0x000002B79FCD0810, 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 0x000002B79FCDD6B0, 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 0x000002B79FCF8250, 8 bytes long.
Data: < > 00 00 CC 9F B7 02 00 00
{885} normal block at 0x000002B79FCDCBF0, 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 0x000002B79FCF7AD0, 8 bytes long.
Data: < > 80 89 CF 9F B7 02 00 00
{291} normal block at 0x000002B79FCF23D0, 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 0x000002B79FCF7990, 16 bytes long.
Data: < > 88 88 CF 9F B7 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002B79FCF75D0, 16 bytes long.
Data: <` > 60 88 CF 9F B7 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002B79FCF3490, 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 0x000002B79FCF7F80, 16 bytes long.
Data: <8 > 38 88 CF 9F B7 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002B79FCF7B20, 16 bytes long.
Data: < > 10 88 CF 9F B7 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002B79FCF8200, 16 bytes long.
Data: < > E8 87 CF 9F B7 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002B79FCF7760, 16 bytes long.
Data: < > C0 87 CF 9F B7 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002B79FCF1720, 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 0x000002B79FCF7F30, 16 bytes long.
Data: <h# > 68 23 CF 9F B7 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002B79FCF2F50, 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 0x000002B79FCF7670, 16 bytes long.
Data: <@# > 40 23 CF 9F B7 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002B79FCF7FD0, 16 bytes long.
Data: < # > 18 23 CF 9F B7 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002B79FCF78A0, 16 bytes long.
Data: < " > F0 22 CF 9F B7 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002B79FCF7580, 16 bytes long.
Data: < " > C8 22 CF 9F B7 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002B79FCF80C0, 16 bytes long.
Data: < " > A0 22 CF 9F B7 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002B79FCF81B0, 16 bytes long.
Data: <x" > 78 22 CF 9F B7 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002B79FCF34F0, 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 0x000002B79FCF8070, 16 bytes long.
Data: <P" > 50 22 CF 9F B7 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002B79FCF2250, 320 bytes long.
Data: <p 4 > 70 80 CF 9F B7 02 00 00 F0 34 CF 9F B7 02 00 00
{270} normal block at 0x000002B79FCF7490, 16 bytes long.
Data: < > A0 87 CF 9F B7 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002B79FCF7A30, 16 bytes long.
Data: <x > 78 87 CF 9F B7 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002B79FCF33D0, 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 0x000002B79FCF78F0, 16 bytes long.
Data: <P > 50 87 CF 9F B7 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002B79FCF2EF0, 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 0x000002B79FCF7EE0, 16 bytes long.
Data: < > 98 86 CF 9F B7 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002B79FCF82F0, 16 bytes long.
Data: <p > 70 86 CF 9F B7 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002B79FCF79E0, 16 bytes long.
Data: <H > 48 86 CF 9F B7 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002B79FCF7E90, 16 bytes long.
Data: < > 20 86 CF 9F B7 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002B79FCF82A0, 16 bytes long.
Data: < > F8 85 CF 9F B7 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002B79FCF7940, 16 bytes long.
Data: < > D0 85 CF 9F B7 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002B79FCF7C60, 16 bytes long.
Data: <0 > 30 1A CF 9F B7 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002B79FCF1A30, 40 bytes long.
Data: <`| > 60 7C CF 9F B7 02 00 00 10 08 CD 9F B7 02 00 00
{256} normal block at 0x000002B79FCF7C10, 16 bytes long.
Data: < > B0 85 CF 9F B7 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000002B79FCF7530, 16 bytes long.
Data: < > 88 85 CF 9F B7 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000002B79FCF2A10, 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 0x000002B79FCF7D00, 16 bytes long.
Data: <` > 60 85 CF 9F B7 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000002B79FCF8560, 992 bytes long.
Data: < } * > 00 7D CF 9F B7 02 00 00 10 2A CF 9F B7 02 00 00
{88} normal block at 0x000002B79FCF2950, 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 0x000002B79FCED8B0, 16 bytes long.
Data: < > F0 1B CF 9F B7 02 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x000002B79FCF1BF0, 40 bytes long.
Data: < P) > B0 D8 CE 9F B7 02 00 00 50 29 CF 9F B7 02 00 00
{65} normal block at 0x000002B79FCED450, 16 bytes long.
Data: < k8 > 80 EA 6B 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002B79FCEDCC0, 16 bytes long.
Data: <@ k8 > 40 E9 6B 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002B79FCED2C0, 16 bytes long.
Data: < Wh8 > F8 57 68 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002B79FCED270, 16 bytes long.
Data: < Wh8 > D8 57 68 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002B79FCED770, 16 bytes long.
Data: <P h8 > 50 04 68 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002B79FCEDC20, 16 bytes long.
Data: <0 h8 > 30 04 68 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002B79FCEDA90, 16 bytes long.
Data: < h8 > E0 02 68 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000002B79FCEDB30, 16 bytes long.
Data: < h8 > 10 04 68 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000002B79FCED220, 16 bytes long.
Data: <p h8 > 70 04 68 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000002B79FCED9A0, 16 bytes long.
Data: < f8 > 18 C0 66 38 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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