Task 38582429

Name JNK1_A34_A12_r2_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-3-5-RND1917_0
Workunit 31546745
Created 13 Dec 2025, 4:25:25 UTC
Sent 13 Dec 2025, 4:25:31 UTC
Report deadline 18 Dec 2025, 4:25:31 UTC
Received 14 Dec 2025, 5:51:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 602451
Run time 23 hours 44 min 57 sec
CPU time 23 hours 44 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,202.80 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 685.28 MB
Peak swap size 5.21 GB
Peak disk usage 4.05 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
05:27:43 (4928): wrapper (7.9.26016): starting
05:27:43 (4928): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_equil.pdb
QB_A34_A12.inpcrd
QB_A34_A12_input.yaml
QB_A34_A12_mdlambda.pdb
QB_A34_A12_min.pdb
QB_A34_A12_npt.pdb
QB_A34_A12_out_merged_nowater.pdb
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
QB_A34_A12_therm.pdb
run.bat
run.sh
05:28:12 (4928): Library/usr/bin/tar.exe exited; CPU time 0.046875
05:28:12 (4928): 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\1\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\1\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.
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
06:51:17 (4928): C:/Windows/system32/cmd.exe exited; CPU time 85497.156250
06:51:17 (4928): 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: 1316111975 bytes.
Dumping objects ->
{3835511} normal block at 0x000001CF85334900, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835500} normal block at 0x000001CF85334F20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835489} normal block at 0x000001CF85334EB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835478} normal block at 0x000001CF85334890, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835467} normal block at 0x000001CF85334DD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835436} normal block at 0x000001CF86F44200, 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) : {3835423} normal block at 0x000001CF8532D6E0, 8 bytes long.
 Data: <  l&#133;&#207;   > 00 00 6C 85 CF 01 00 00 
{3833965} normal block at 0x000001CF8532D7D0, 8 bytes long.
 Data: <&#224;&#213;1&#133;&#207;   > E0 D5 31 85 CF 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001CF85321150, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001CF85322180, 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 0x000001CF85335F20, 16 bytes long.
 Data: < g3&#133;&#207;           > 18 67 33 85 CF 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001CF853357A0, 16 bytes long.
 Data: <&#240;f3&#133;&#207;           > F0 66 33 85 CF 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001CF85330C60, 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 0x000001CF85335750, 16 bytes long.
 Data: <&#200;f3&#133;&#207;           > C8 66 33 85 CF 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001CF85335520, 16 bytes long.
 Data: <&#160;f3&#133;&#207;           > A0 66 33 85 CF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CF853360B0, 16 bytes long.
 Data: <xf3&#133;&#207;           > 78 66 33 85 CF 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CF85335D40, 16 bytes long.
 Data: <Pf3&#133;&#207;           > 50 66 33 85 CF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CF853349E0, 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 0x000001CF85335700, 16 bytes long.
 Data: <  2&#133;&#207;           > 18 06 32 85 CF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CF853316E0, 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 0x000001CF853354D0, 16 bytes long.
 Data: <&#240; 2&#133;&#207;           > F0 05 32 85 CF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CF853356B0, 16 bytes long.
 Data: <&#200; 2&#133;&#207;           > C8 05 32 85 CF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CF85335930, 16 bytes long.
 Data: <&#160; 2&#133;&#207;           > A0 05 32 85 CF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CF85336060, 16 bytes long.
 Data: <x 2&#133;&#207;           > 78 05 32 85 CF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CF853355C0, 16 bytes long.
 Data: <P 2&#133;&#207;           > 50 05 32 85 CF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CF85335570, 16 bytes long.
 Data: <( 2&#133;&#207;           > 28 05 32 85 CF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CF853315C0, 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 0x000001CF85335ED0, 16 bytes long.
 Data: <  2&#133;&#207;           > 00 05 32 85 CF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CF85320500, 320 bytes long.
 Data: <&#208;^3&#133;&#207;   &#192; 3&#133;&#207;   > D0 5E 33 85 CF 01 00 00 C0 15 33 85 CF 01 00 00 
{278} normal block at 0x000001CF85335660, 16 bytes long.
 Data: <0f3&#133;&#207;           > 30 66 33 85 CF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CF853359D0, 16 bytes long.
 Data: < f3&#133;&#207;           > 08 66 33 85 CF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CF85331440, 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 0x000001CF85336330, 16 bytes long.
 Data: <&#224;e3&#133;&#207;           > E0 65 33 85 CF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CF85330AE0, 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 0x000001CF85336010, 16 bytes long.
 Data: <(e3&#133;&#207;           > 28 65 33 85 CF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CF85335E80, 16 bytes long.
 Data: < e3&#133;&#207;           > 00 65 33 85 CF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CF85335480, 16 bytes long.
 Data: <&#216;d3&#133;&#207;           > D8 64 33 85 CF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CF85335FC0, 16 bytes long.
 Data: <&#176;d3&#133;&#207;           > B0 64 33 85 CF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CF85335D90, 16 bytes long.
 Data: < d3&#133;&#207;           > 88 64 33 85 CF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CF853358E0, 16 bytes long.
 Data: <`d3&#133;&#207;           > 60 64 33 85 CF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CF85335BB0, 16 bytes long.
 Data: <@N3&#133;&#207;           > 40 4E 33 85 CF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CF85334E40, 40 bytes long.
 Data: <&#176;[3&#133;&#207;    B&#244;&#134;&#207;   > B0 5B 33 85 CF 01 00 00 00 42 F4 86 CF 01 00 00 
{264} normal block at 0x000001CF85335CF0, 16 bytes long.
 Data: <@d3&#133;&#207;           > 40 64 33 85 CF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CF85335E30, 16 bytes long.
 Data: < d3&#133;&#207;           > 18 64 33 85 CF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CF853310E0, 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 0x000001CF85336380, 16 bytes long.
 Data: <&#240;c3&#133;&#207;           > F0 63 33 85 CF 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001CF853363F0, 992 bytes long.
 Data: < c3&#133;&#207;   &#224; 3&#133;&#207;   > 80 63 33 85 CF 01 00 00 E0 10 33 85 CF 01 00 00 
{96} normal block at 0x000001CF85330F60, 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 0x000001CF8532D0A0, 16 bytes long.
 Data: <@&#209;1&#133;&#207;           > 40 D1 31 85 CF 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001CF8531D140, 40 bytes long.
 Data: <&#160;&#208;2&#133;&#207;   ` 3&#133;&#207;   > A0 D0 32 85 CF 01 00 00 60 0F 33 85 CF 01 00 00 
{73} normal block at 0x000001CF8532D500, 16 bytes long.
 Data: < &#234;]&#138;&#246;           > 80 EA 5D 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001CF8532D9B0, 16 bytes long.
 Data: <@&#233;]&#138;&#246;           > 40 E9 5D 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001CF8532DEB0, 16 bytes long.
 Data: <&#248;WZ&#138;&#246;           > F8 57 5A 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001CF8532D190, 16 bytes long.
 Data: <&#216;WZ&#138;&#246;           > D8 57 5A 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001CF8532DAF0, 16 bytes long.
 Data: <P Z&#138;&#246;           > 50 04 5A 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CF8532D8C0, 16 bytes long.
 Data: <0 Z&#138;&#246;           > 30 04 5A 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CF8532DF00, 16 bytes long.
 Data: <&#224; Z&#138;&#246;           > E0 02 5A 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CF8532DB40, 16 bytes long.
 Data: <  Z&#138;&#246;           > 10 04 5A 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CF8532D910, 16 bytes long.
 Data: <p Z&#138;&#246;           > 70 04 5A 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CF8532D460, 16 bytes long.
 Data: < &#192;X&#138;&#246;           > 18 C0 58 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra