Task 38580592
| Name | JNK1_A20_A30_r4_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-0-5-RND0754_0 |
| Workunit | 31545325 |
| Created | 11 Dec 2025, 16:08:54 UTC |
| Sent | 11 Dec 2025, 16:08:57 UTC |
| Report deadline | 16 Dec 2025, 16:08:57 UTC |
| Received | 12 Dec 2025, 4:59:04 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 609950 |
| Run time | 5 hours 19 min 1 sec |
| CPU time | 4 hours 58 min 48 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 22,440.90 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 695.85 MB |
| Peak swap size | 12.92 GB |
| Peak disk usage | 3.60 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:28:35 (14164): wrapper (7.9.26016): starting
16:28:35 (14164): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A30_0.pdb
QB_A20_A30_0.xml
QB_A20_A30_equil.pdb
QB_A20_A30.inpcrd
QB_A20_A30_input.yaml
QB_A20_A30_mdlambda.pdb
QB_A20_A30_min.pdb
QB_A20_A30_npt.pdb
QB_A20_A30_out_merged_nowater.pdb
QB_A20_A30.pdb
QB_A20_A30.prmtop
QB_A20_A30_sys.xml
QB_A20_A30_therm.pdb
run.bat
run.sh
16:28:37 (14164): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:28:37 (14164): 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\34\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\34\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.
21:09:22 (16616): wrapper (7.9.26016): starting
21:09:22 (16616): 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\34\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
23:55:06 (16616): C:/Windows/system32/cmd.exe exited; CPU time 9401.531250
23:55:06 (16616): 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: 217119111 bytes.
Dumping objects ->
{1635} normal block at 0x00000211A32C5A90, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1624} normal block at 0x00000211A32C5D30, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1613} normal block at 0x00000211A32C5B70, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1602} normal block at 0x00000211A32C5C50, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1591} normal block at 0x00000211A32C5DA0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1560} normal block at 0x00000211A32B10F0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1549} normal block at 0x00000211A32B0B30, 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) : {1546} normal block at 0x00000211A32C6F80, 8 bytes long.
Data: < $ > 00 00 24 A3 11 02 00 00
{920} normal block at 0x00000211A32C5580, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{308} normal block at 0x00000211A32C6BC0, 8 bytes long.
Data: < u, > A0 75 2C A3 11 02 00 00
{299} normal block at 0x00000211A32B2670, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x00000211A32C6440, 16 bytes long.
Data: < t, > A8 74 2C A3 11 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000211A32C6D00, 16 bytes long.
Data: < t, > 80 74 2C A3 11 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000211A32C1B30, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x00000211A32C62B0, 16 bytes long.
Data: <Xt, > 58 74 2C A3 11 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000211A32C6C60, 16 bytes long.
Data: <0t, > 30 74 2C A3 11 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000211A32C6B70, 16 bytes long.
Data: < t, > 08 74 2C A3 11 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000211A32C6300, 16 bytes long.
Data: < s, > E0 73 2C A3 11 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000211A32C5FD0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x00000211A32C64E0, 16 bytes long.
Data: < + > 88 13 2B A3 11 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000211A32C2730, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x00000211A32C6760, 16 bytes long.
Data: <` + > 60 13 2B A3 11 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000211A32C6260, 16 bytes long.
Data: <8 + > 38 13 2B A3 11 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000211A32C63A0, 16 bytes long.
Data: < + > 10 13 2B A3 11 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000211A32C6210, 16 bytes long.
Data: < + > E8 12 2B A3 11 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000211A32C6EE0, 16 bytes long.
Data: < + > C0 12 2B A3 11 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000211A32C61C0, 16 bytes long.
Data: < + > 98 12 2B A3 11 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000211A32C1D10, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x00000211A32C6B20, 16 bytes long.
Data: <p + > 70 12 2B A3 11 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000211A32B1270, 320 bytes long.
Data: < k, , > 20 6B 2C A3 11 02 00 00 10 1D 2C A3 11 02 00 00
{278} normal block at 0x00000211A32C6A30, 16 bytes long.
Data: < s, > C0 73 2C A3 11 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000211A32C6710, 16 bytes long.
Data: < s, > 98 73 2C A3 11 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000211A32C2850, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x00000211A32C6AD0, 16 bytes long.
Data: <ps, > 70 73 2C A3 11 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000211A32C2130, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x00000211A32C7110, 16 bytes long.
Data: < r, > B8 72 2C A3 11 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000211A32C6350, 16 bytes long.
Data: < r, > 90 72 2C A3 11 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000211A32C6FD0, 16 bytes long.
Data: <hr, > 68 72 2C A3 11 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000211A32C6E40, 16 bytes long.
Data: <@r, > 40 72 2C A3 11 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000211A32C6670, 16 bytes long.
Data: < r, > 18 72 2C A3 11 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000211A32C7070, 16 bytes long.
Data: < q, > F0 71 2C A3 11 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000211A32C66C0, 16 bytes long.
Data: < `, > B0 60 2C A3 11 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000211A32C60B0, 40 bytes long.
Data: < f, + > C0 66 2C A3 11 02 00 00 F0 10 2B A3 11 02 00 00
{264} normal block at 0x00000211A32C6620, 16 bytes long.
Data: < q, > D0 71 2C A3 11 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000211A32C63F0, 16 bytes long.
Data: < q, > A8 71 2C A3 11 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000211A32C1AD0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x00000211A32C68F0, 16 bytes long.
Data: < q, > 80 71 2C A3 11 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000211A32C7180, 992 bytes long.
Data: < h, , > F0 68 2C A3 11 02 00 00 D0 1A 2C A3 11 02 00 00
{96} normal block at 0x00000211A32C21F0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x00000211A32BEB50, 16 bytes long.
Data: <@"+ > 40 22 2B A3 11 02 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x00000211A32B2240, 40 bytes long.
Data: <P + !, > 50 EB 2B A3 11 02 00 00 F0 21 2C A3 11 02 00 00
{73} normal block at 0x00000211A32BE8D0, 16 bytes long.
Data: < : > 80 EA 1C 3A F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000211A32BED80, 16 bytes long.
Data: <@ : > 40 E9 1C 3A F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000211A32BDED0, 16 bytes long.
Data: < W : > F8 57 19 3A F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000211A32BECE0, 16 bytes long.
Data: < W : > D8 57 19 3A F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000211A32BE7E0, 16 bytes long.
Data: <P : > 50 04 19 3A F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000211A32BDE80, 16 bytes long.
Data: <0 : > 30 04 19 3A F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000211A32BE1F0, 16 bytes long.
Data: < : > E0 02 19 3A F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000211A32BDF70, 16 bytes long.
Data: < : > 10 04 19 3A F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000211A32BE9C0, 16 bytes long.
Data: <p : > 70 04 19 3A F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000211A32BEA60, 16 bytes long.
Data: < : > 18 C0 17 3A F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2025 Universitat Pompeu Fabra