Task 38580544
| Name | JNK1_A14_A09_r4_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-0-5-RND2194_0 |
| Workunit | 31545285 |
| Created | 11 Dec 2025, 16:05:33 UTC |
| Sent | 11 Dec 2025, 16:05:36 UTC |
| Report deadline | 16 Dec 2025, 16:05:36 UTC |
| Received | 12 Dec 2025, 8:07:52 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 627682 |
| Run time | 2 hours 13 min 25 sec |
| CPU time | 2 hours 10 min 51 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 57,422.49 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 685.93 MB |
| Peak swap size | 5.50 GB |
| Peak disk usage | 3.56 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
21:48:30 (15600): wrapper (7.9.26016): starting
21:48:30 (15600): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A09_0.pdb
QB_A14_A09_0.xml
QB_A14_A09_equil.pdb
QB_A14_A09.inpcrd
QB_A14_A09_input.yaml
QB_A14_A09_mdlambda.pdb
QB_A14_A09_min.pdb
QB_A14_A09_npt.pdb
QB_A14_A09_out_merged_nowater.pdb
QB_A14_A09.pdb
QB_A14_A09.prmtop
QB_A14_A09_sys.xml
QB_A14_A09_therm.pdb
run.bat
run.sh
21:48:32 (15600): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:48:32 (15600): 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.
06:53:18 (20984): wrapper (7.9.26016): starting
06:53:18 (20984): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
09:06:42 (20984): C:/Windows/system32/cmd.exe exited; CPU time 7851.328125
09:06:42 (20984): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 121393418 bytes.
Dumping objects ->
{1657} normal block at 0x000001860DD204D0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1646} normal block at 0x000001860DD203F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1635} normal block at 0x000001860DD205B0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1624} normal block at 0x000001860DD20460, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1613} normal block at 0x000001860DD20380, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1582} normal block at 0x000001860DD0FC10, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1571} normal block at 0x000001860DD0B690, 180 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) : {1568} normal block at 0x000001860DD26390, 8 bytes long.
Data: < > 00 00 CF 0D 86 01 00 00
{937} normal block at 0x000001860DD24C60, 180 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{307} normal block at 0x000001860DD25990, 8 bytes long.
Data: <ph > 70 68 D2 0D 86 01 00 00
{298} normal block at 0x000001860DD118A0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000001860DD25760, 16 bytes long.
Data: <xg > 78 67 D2 0D 86 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001860DD26340, 16 bytes long.
Data: <Pg > 50 67 D2 0D 86 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001860DD20D30, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000001860DD25670, 16 bytes long.
Data: <(g > 28 67 D2 0D 86 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001860DD262F0, 16 bytes long.
Data: < g > 00 67 D2 0D 86 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001860DD262A0, 16 bytes long.
Data: < f > D8 66 D2 0D 86 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001860DD25BC0, 16 bytes long.
Data: < f > B0 66 D2 0D 86 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001860DD208C0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000001860DD256C0, 16 bytes long.
Data: < > E8 F7 D0 0D 86 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001860DD211B0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000001860DD26200, 16 bytes long.
Data: < > C0 F7 D0 0D 86 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001860DD25E40, 16 bytes long.
Data: < > 98 F7 D0 0D 86 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001860DD25580, 16 bytes long.
Data: <p > 70 F7 D0 0D 86 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001860DD26070, 16 bytes long.
Data: <H > 48 F7 D0 0D 86 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001860DD25D00, 16 bytes long.
Data: < > 20 F7 D0 0D 86 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001860DD25940, 16 bytes long.
Data: < > F8 F6 D0 0D 86 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001860DD218D0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000001860DD261B0, 16 bytes long.
Data: < > D0 F6 D0 0D 86 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001860DD0F6D0, 320 bytes long.
Data: < a > B0 61 D2 0D 86 01 00 00 D0 18 D2 0D 86 01 00 00
{277} normal block at 0x000001860DD25B70, 16 bytes long.
Data: < f > 90 66 D2 0D 86 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001860DD25B20, 16 bytes long.
Data: <hf > 68 66 D2 0D 86 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001860DD20BB0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000001860DD25CB0, 16 bytes long.
Data: <@f > 40 66 D2 0D 86 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001860DD20EB0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000001860DD25C60, 16 bytes long.
Data: < e > 88 65 D2 0D 86 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001860DD26250, 16 bytes long.
Data: <`e > 60 65 D2 0D 86 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001860DD25DF0, 16 bytes long.
Data: <8e > 38 65 D2 0D 86 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001860DD25710, 16 bytes long.
Data: < e > 10 65 D2 0D 86 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001860DD25530, 16 bytes long.
Data: < d > E8 64 D2 0D 86 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001860DD257B0, 16 bytes long.
Data: < d > C0 64 D2 0D 86 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001860DD25620, 16 bytes long.
Data: <p > 70 07 D2 0D 86 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001860DD20770, 40 bytes long.
Data: < V > 20 56 D2 0D 86 01 00 00 10 FC D0 0D 86 01 00 00
{263} normal block at 0x000001860DD25F80, 16 bytes long.
Data: < d > A0 64 D2 0D 86 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001860DD25490, 16 bytes long.
Data: <xd > 78 64 D2 0D 86 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001860DD216F0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000001860DD25AD0, 16 bytes long.
Data: <Pd > 50 64 D2 0D 86 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001860DD26450, 992 bytes long.
Data: < Z > D0 5A D2 0D 86 01 00 00 F0 16 D2 0D 86 01 00 00
{95} normal block at 0x000001860DD214B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000001860DD1DCB0, 16 bytes long.
Data: < > 00 07 D2 0D 86 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001860DD20700, 40 bytes long.
Data: < > B0 DC D1 0D 86 01 00 00 B0 14 D2 0D 86 01 00 00
{72} normal block at 0x000001860DD1DA80, 16 bytes long.
Data: < > 80 EA A9 C8 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001860DD1DA30, 16 bytes long.
Data: <@ > 40 E9 A9 C8 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001860DD1DF30, 16 bytes long.
Data: < W > F8 57 A6 C8 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001860DD1DC60, 16 bytes long.
Data: < W > D8 57 A6 C8 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001860DD1D8A0, 16 bytes long.
Data: <P > 50 04 A6 C8 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001860DD1D530, 16 bytes long.
Data: <0 > 30 04 A6 C8 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001860DD1D4E0, 16 bytes long.
Data: < > E0 02 A6 C8 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001860DD1D210, 16 bytes long.
Data: < > 10 04 A6 C8 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001860DD1D800, 16 bytes long.
Data: <p > 70 04 A6 C8 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001860DD1D1C0, 16 bytes long.
Data: < > 18 C0 A4 C8 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2025 Universitat Pompeu Fabra