Task 38583705
| Name | JNK1_A20_A05_r3_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-2-5-RND0927_0 |
| Workunit | 31547772 |
| Created | 14 Dec 2025, 14:00:00 UTC |
| Sent | 14 Dec 2025, 14:00:01 UTC |
| Report deadline | 19 Dec 2025, 14:00:01 UTC |
| Received | 17 Dec 2025, 16:11:56 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 630739 |
| Run time | 13 hours 57 min 26 sec |
| CPU time | 13 hours 33 min 22 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 15,305.13 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 633.15 MB |
| Peak swap size | 11.38 GB |
| Peak disk usage | 3.64 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:03:08 (35684): wrapper (7.9.26016): starting
09:03:08 (35684): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A05_0.pdb
QB_A20_A05_0.xml
QB_A20_A05_equil.pdb
QB_A20_A05.inpcrd
QB_A20_A05_input.yaml
QB_A20_A05_mdlambda.pdb
QB_A20_A05_min.pdb
QB_A20_A05_npt.pdb
QB_A20_A05_out_merged_nowater.pdb
QB_A20_A05.pdb
QB_A20_A05.prmtop
QB_A20_A05_sys.xml
QB_A20_A05_therm.pdb
run.bat
run.sh
09:03:11 (35684): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:03:11 (35684): 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\28\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\28\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.
10:52:58 (27028): wrapper (7.9.26016): starting
10:52:58 (27028): 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\28\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
11:18:41 (14524): wrapper (7.9.26016): starting
11:18:41 (14524): 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\28\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
01:16:06 (14524): C:/Windows/system32/cmd.exe exited; CPU time 48802.406250
01:16:06 (14524): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 1067172861 bytes.
Dumping objects ->
{1628} normal block at 0x000001E787794B90, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1617} normal block at 0x000001E787794DC0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1606} normal block at 0x000001E787794C00, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1595} normal block at 0x000001E787794D50, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1584} normal block at 0x000001E787794CE0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1553} normal block at 0x000001E787781760, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1542} normal block at 0x000001E7877906F0, 102 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) : {1539} normal block at 0x000001E787796300, 8 bytes long.
Data: < > 00 00 B5 87 E7 01 00 00
{915} normal block at 0x000001E78777B550, 102 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 0x000001E787795EA0, 8 bytes long.
Data: < gy > 90 67 79 87 E7 01 00 00
{298} normal block at 0x000001E787782400, 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 0x000001E787795860, 16 bytes long.
Data: < fy > 98 66 79 87 E7 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001E7877958B0, 16 bytes long.
Data: <pfy > 70 66 79 87 E7 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001E787791000, 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 0x000001E787795C20, 16 bytes long.
Data: <Hfy > 48 66 79 87 E7 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001E787795E50, 16 bytes long.
Data: < fy > 20 66 79 87 E7 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001E787795810, 16 bytes long.
Data: < ey > F8 65 79 87 E7 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001E787795E00, 16 bytes long.
Data: < ey > D0 65 79 87 E7 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001E787794960, 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 0x000001E787796260, 16 bytes long.
Data: < x > F8 16 78 87 E7 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001E787790B20, 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 0x000001E787795770, 16 bytes long.
Data: < x > D0 16 78 87 E7 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001E787795A40, 16 bytes long.
Data: < x > A8 16 78 87 E7 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001E787796210, 16 bytes long.
Data: < x > 80 16 78 87 E7 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001E787795D10, 16 bytes long.
Data: <X x > 58 16 78 87 E7 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E7877960D0, 16 bytes long.
Data: <0 x > 30 16 78 87 E7 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E787796170, 16 bytes long.
Data: < x > 08 16 78 87 E7 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001E7877913C0, 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 0x000001E787796080, 16 bytes long.
Data: < x > E0 15 78 87 E7 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001E7877815E0, 320 bytes long.
Data: < `y y > 80 60 79 87 E7 01 00 00 C0 13 79 87 E7 01 00 00
{277} normal block at 0x000001E787795DB0, 16 bytes long.
Data: < ey > B0 65 79 87 E7 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001E787795630, 16 bytes long.
Data: < ey > 88 65 79 87 E7 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001E787791360, 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 0x000001E787795CC0, 16 bytes long.
Data: <`ey > 60 65 79 87 E7 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001E787790940, 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 0x000001E787795F90, 16 bytes long.
Data: < dy > A8 64 79 87 E7 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001E787795680, 16 bytes long.
Data: < dy > 80 64 79 87 E7 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001E7877956D0, 16 bytes long.
Data: <Xdy > 58 64 79 87 E7 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E787795BD0, 16 bytes long.
Data: <0dy > 30 64 79 87 E7 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001E787796120, 16 bytes long.
Data: < dy > 08 64 79 87 E7 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E787795FE0, 16 bytes long.
Data: < cy > E0 63 79 87 E7 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E787795590, 16 bytes long.
Data: <pLy > 70 4C 79 87 E7 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001E787794C70, 40 bytes long.
Data: < Uy ` x > 90 55 79 87 E7 01 00 00 60 17 78 87 E7 01 00 00
{263} normal block at 0x000001E787795720, 16 bytes long.
Data: < cy > C0 63 79 87 E7 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E787795D60, 16 bytes long.
Data: < cy > 98 63 79 87 E7 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001E787790AC0, 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 0x000001E787795B80, 16 bytes long.
Data: <pcy > 70 63 79 87 E7 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001E787796370, 992 bytes long.
Data: < [y y > 80 5B 79 87 E7 01 00 00 C0 0A 79 87 E7 01 00 00
{95} normal block at 0x000001E7877914E0, 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 0x000001E78778D8A0, 16 bytes long.
Data: < w > 10 E1 77 87 E7 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001E78777E110, 40 bytes long.
Data: < x y > A0 D8 78 87 E7 01 00 00 E0 14 79 87 E7 01 00 00
{72} normal block at 0x000001E78778DC10, 16 bytes long.
Data: < d > 80 EA 1D 64 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001E78778D800, 16 bytes long.
Data: <@ d > 40 E9 1D 64 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001E78778DEE0, 16 bytes long.
Data: < W d > F8 57 1A 64 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001E78778D440, 16 bytes long.
Data: < W d > D8 57 1A 64 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001E78778DBC0, 16 bytes long.
Data: <P d > 50 04 1A 64 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001E78778DB20, 16 bytes long.
Data: <0 d > 30 04 1A 64 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001E78778D030, 16 bytes long.
Data: < d > E0 02 1A 64 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E78778D5D0, 16 bytes long.
Data: < d > 10 04 1A 64 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001E78778D170, 16 bytes long.
Data: <p d > 70 04 1A 64 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001E78778CFE0, 16 bytes long.
Data: < d > 18 C0 18 64 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2025 Universitat Pompeu Fabra