Task 38628824
| Name | JNK1_RE_A17_A09_r0_3-QUICO_ATM_OpenFF23_NAGL_JNK1_RE-1-6-RND4308_0 |
| Workunit | 31578403 |
| Created | 24 Apr 2026, 22:16:13 UTC |
| Sent | 24 Apr 2026, 22:16:21 UTC |
| Report deadline | 29 Apr 2026, 22:16:21 UTC |
| Received | 25 Apr 2026, 16:46:42 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 648092 |
| Run time | 3 hours 42 min 49 sec |
| CPU time | 3 hours 42 min 49 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 35,706.26 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 640.57 MB |
| Peak swap size | 12.95 GB |
| Peak disk usage | 3.07 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:58:35 (6780): wrapper (7.9.26016): starting
22:58:35 (6780): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A09_0.pdb
QB_A17_A09_0.xml
QB_A17_A09.inpcrd
QB_A17_A09_input.yaml
QB_A17_A09.pdb
QB_A17_A09.prmtop
QB_A17_A09_sys.xml
run.bat
run.sh
22:58:36 (6780): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:58:36 (6780): 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.
08:03:39 (14660): wrapper (7.9.26016): starting
08:03:39 (14660): 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
11:39:52 (14660): C:/Windows/system32/cmd.exe exited; CPU time 13369.375000
11:39:52 (14660): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 149453704 bytes.
Dumping objects ->
{1916} normal block at 0x00000151961261D0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1905} normal block at 0x0000015196126010, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1894} normal block at 0x0000015196126710, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1883} normal block at 0x0000015196126160, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1872} normal block at 0x00000151961266A0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1841} normal block at 0x000001519610B740, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1830} normal block at 0x000001519610B1A0, 235 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) : {1827} normal block at 0x0000015196125730, 8 bytes long.
Data: < h Q > 00 00 68 96 51 01 00 00
{1050} normal block at 0x000001519610B2D0, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{302} normal block at 0x0000015196124A10, 8 bytes long.
Data: < g Q > D0 67 12 96 51 01 00 00
{293} normal block at 0x00000151961121E0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x0000015196124CE0, 16 bytes long.
Data: < ^ Q > C8 5E 12 96 51 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000015196124830, 16 bytes long.
Data: < ^ Q > A0 5E 12 96 51 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000015196121340, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x0000015196124F60, 16 bytes long.
Data: <x^ Q > 78 5E 12 96 51 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000015196124F10, 16 bytes long.
Data: <P^ Q > 50 5E 12 96 51 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000015196124D30, 16 bytes long.
Data: <(^ Q > 28 5E 12 96 51 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000151961256E0, 16 bytes long.
Data: < ^ Q > 00 5E 12 96 51 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000151961264E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x0000015196124EC0, 16 bytes long.
Data: <8 Q > 38 FC 10 96 51 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000015196120AA0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x0000015196124BF0, 16 bytes long.
Data: < Q > 10 FC 10 96 51 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000015196124C40, 16 bytes long.
Data: < Q > E8 FB 10 96 51 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000015196124E70, 16 bytes long.
Data: < Q > C0 FB 10 96 51 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000015196125640, 16 bytes long.
Data: < Q > 98 FB 10 96 51 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000151961248D0, 16 bytes long.
Data: <p Q > 70 FB 10 96 51 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000015196124C90, 16 bytes long.
Data: <H Q > 48 FB 10 96 51 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000015196121280, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x0000015196125500, 16 bytes long.
Data: < Q > 20 FB 10 96 51 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001519610FB20, 320 bytes long.
Data: < U Q Q > 00 55 12 96 51 01 00 00 80 12 12 96 51 01 00 00
{272} normal block at 0x0000015196124B50, 16 bytes long.
Data: < ] Q > E0 5D 12 96 51 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000015196124A60, 16 bytes long.
Data: < ] Q > B8 5D 12 96 51 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000015196120F20, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x00000151961254B0, 16 bytes long.
Data: < ] Q > 90 5D 12 96 51 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000015196120F80, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x0000015196125690, 16 bytes long.
Data: < \ Q > D8 5C 12 96 51 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000015196125050, 16 bytes long.
Data: < \ Q > B0 5C 12 96 51 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000015196124BA0, 16 bytes long.
Data: < \ Q > 88 5C 12 96 51 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000015196125000, 16 bytes long.
Data: <`\ Q > 60 5C 12 96 51 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000015196125230, 16 bytes long.
Data: <8\ Q > 38 5C 12 96 51 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000015196124DD0, 16 bytes long.
Data: < \ Q > 10 5C 12 96 51 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000015196124D80, 16 bytes long.
Data: < b Q > B0 62 12 96 51 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000151961262B0, 40 bytes long.
Data: < M Q @ Q > 80 4D 12 96 51 01 00 00 40 B7 10 96 51 01 00 00
{258} normal block at 0x0000015196124880, 16 bytes long.
Data: < [ Q > F0 5B 12 96 51 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000151961249C0, 16 bytes long.
Data: < [ Q > C8 5B 12 96 51 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000151961208C0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x0000015196124E20, 16 bytes long.
Data: < [ Q > A0 5B 12 96 51 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000015196125BA0, 992 bytes long.
Data: < N Q Q > 20 4E 12 96 51 01 00 00 C0 08 12 96 51 01 00 00
{90} normal block at 0x00000151961206E0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x000001519611CEC0, 16 bytes long.
Data: < Q > D0 B6 10 96 51 01 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000001519610B6D0, 40 bytes long.
Data: < Q Q > C0 CE 11 96 51 01 00 00 E0 06 12 96 51 01 00 00
{67} normal block at 0x000001519611D050, 16 bytes long.
Data: < _ > 80 EA B2 5F F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001519611D910, 16 bytes long.
Data: <@ _ > 40 E9 B2 5F F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001519611CE70, 16 bytes long.
Data: < W _ > F8 57 AF 5F F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001519611D370, 16 bytes long.
Data: < W _ > D8 57 AF 5F F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001519611D6E0, 16 bytes long.
Data: <P _ > 50 04 AF 5F F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001519611DAF0, 16 bytes long.
Data: <0 _ > 30 04 AF 5F F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001519611DDC0, 16 bytes long.
Data: < _ > E0 02 AF 5F F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001519611D1E0, 16 bytes long.
Data: < _ > 10 04 AF 5F F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001519611D690, 16 bytes long.
Data: <p _ > 70 04 AF 5F F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001519611DD70, 16 bytes long.
Data: < _ > 18 C0 AD 5F F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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