Task 38584488
| Name | JNK1_A27_A38_r3_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-3-5-RND7413_0 |
| Workunit | 31548047 |
| Created | 17 Dec 2025, 17:06:16 UTC |
| Sent | 17 Dec 2025, 17:06:18 UTC |
| Report deadline | 22 Dec 2025, 17:06:18 UTC |
| Received | 18 Dec 2025, 4:08:30 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 638664 |
| Run time | 2 hours 45 min 42 sec |
| CPU time | 2 hours 45 min 42 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 109,332.44 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 749.70 MB |
| Peak swap size | 13.30 GB |
| Peak disk usage | 3.56 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
04:23:27 (20224): wrapper (7.9.26016): starting
04:23:27 (20224): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A38_0.pdb
QB_A27_A38_0.xml
QB_A27_A38_equil.pdb
QB_A27_A38.inpcrd
QB_A27_A38_input.yaml
QB_A27_A38_mdlambda.pdb
QB_A27_A38_min.pdb
QB_A27_A38_npt.pdb
QB_A27_A38_out_merged_nowater.pdb
QB_A27_A38.pdb
QB_A27_A38.prmtop
QB_A27_A38_sys.xml
QB_A27_A38_therm.pdb
run.bat
run.sh
04:23:29 (20224): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:23:29 (20224): 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.
12:08:20 (17196): wrapper (7.9.26016): starting
12:08:20 (17196): 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
14:52:05 (17196): C:/Windows/system32/cmd.exe exited; CPU time 9942.812500
14:52:05 (17196): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 160817880 bytes.
Dumping objects ->
{1875} normal block at 0x000001B04F244EE0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1864} normal block at 0x000001B04F244AF0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1853} normal block at 0x000001B04F244E70, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1842} normal block at 0x000001B04F244E00, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1831} normal block at 0x000001B04F244D90, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1800} normal block at 0x000001B04F22F170, 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) : {1787} normal block at 0x000001B04F245DF0, 8 bytes long.
Data: < vO > 00 00 76 4F B0 01 00 00
{305} normal block at 0x000001B04F2458F0, 8 bytes long.
Data: < g$O > D0 67 24 4F B0 01 00 00
{296} normal block at 0x000001B04F232050, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000001B04F2454E0, 16 bytes long.
Data: < f$O > D8 66 24 4F B0 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001B04F245E90, 16 bytes long.
Data: < f$O > B0 66 24 4F B0 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001B04F240C80, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000001B04F245440, 16 bytes long.
Data: < f$O > 88 66 24 4F B0 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B04F245C10, 16 bytes long.
Data: <`f$O > 60 66 24 4F B0 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001B04F245850, 16 bytes long.
Data: <8f$O > 38 66 24 4F B0 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001B04F245F80, 16 bytes long.
Data: < f$O > 10 66 24 4F B0 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001B04F244930, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000001B04F245E40, 16 bytes long.
Data: < "O > E8 EC 22 4F B0 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001B04F241100, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000001B04F246160, 16 bytes long.
Data: < "O > C0 EC 22 4F B0 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B04F245F30, 16 bytes long.
Data: < "O > 98 EC 22 4F B0 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B04F245800, 16 bytes long.
Data: <p "O > 70 EC 22 4F B0 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B04F245DA0, 16 bytes long.
Data: <H "O > 48 EC 22 4F B0 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B04F2457B0, 16 bytes long.
Data: < "O > 20 EC 22 4F B0 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B04F245710, 16 bytes long.
Data: < "O > F8 EB 22 4F B0 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B04F240C20, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000001B04F2462F0, 16 bytes long.
Data: < "O > D0 EB 22 4F B0 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B04F22EBD0, 320 bytes long.
Data: < b$O $O > F0 62 24 4F B0 01 00 00 20 0C 24 4F B0 01 00 00
{275} normal block at 0x000001B04F245A80, 16 bytes long.
Data: < e$O > F0 65 24 4F B0 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B04F245B70, 16 bytes long.
Data: < e$O > C8 65 24 4F B0 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001B04F241520, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000001B04F245490, 16 bytes long.
Data: < e$O > A0 65 24 4F B0 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B04F240B60, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000001B04F245D00, 16 bytes long.
Data: < d$O > E8 64 24 4F B0 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B04F2456C0, 16 bytes long.
Data: < d$O > C0 64 24 4F B0 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B04F245BC0, 16 bytes long.
Data: < d$O > 98 64 24 4F B0 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B04F2460C0, 16 bytes long.
Data: <pd$O > 70 64 24 4F B0 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B04F245A30, 16 bytes long.
Data: <Hd$O > 48 64 24 4F B0 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B04F245760, 16 bytes long.
Data: < d$O > 20 64 24 4F B0 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001B04F2453F0, 16 bytes long.
Data: < M$O > 20 4D 24 4F B0 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001B04F244D20, 40 bytes long.
Data: < S$O p "O > F0 53 24 4F B0 01 00 00 70 F1 22 4F B0 01 00 00
{261} normal block at 0x000001B04F2462A0, 16 bytes long.
Data: < d$O > 00 64 24 4F B0 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001B04F2455D0, 16 bytes long.
Data: < c$O > D8 63 24 4F B0 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001B04F2410A0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000001B04F245AD0, 16 bytes long.
Data: < c$O > B0 63 24 4F B0 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001B04F2463B0, 992 bytes long.
Data: < Z$O $O > D0 5A 24 4F B0 01 00 00 A0 10 24 4F B0 01 00 00
{93} normal block at 0x000001B04F241220, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000001B04F23D2B0, 16 bytes long.
Data: <` "O > 60 D1 22 4F B0 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001B04F22D160, 40 bytes long.
Data: < #O $O > B0 D2 23 4F B0 01 00 00 20 12 24 4F B0 01 00 00
{70} normal block at 0x000001B04F23D210, 16 bytes long.
Data: < . > 80 EA 2E C9 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001B04F23DE40, 16 bytes long.
Data: <@ . > 40 E9 2E C9 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001B04F23DDF0, 16 bytes long.
Data: < W+ > F8 57 2B C9 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001B04F23DB20, 16 bytes long.
Data: < W+ > D8 57 2B C9 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B04F23DDA0, 16 bytes long.
Data: <P + > 50 04 2B C9 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B04F23D3A0, 16 bytes long.
Data: <0 + > 30 04 2B C9 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B04F23D300, 16 bytes long.
Data: < + > E0 02 2B C9 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001B04F23DA30, 16 bytes long.
Data: < + > 10 04 2B C9 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001B04F23D990, 16 bytes long.
Data: <p + > 70 04 2B C9 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001B04F23D030, 16 bytes long.
Data: < ) > 18 C0 29 C9 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2025 Universitat Pompeu Fabra