Task 38584434

Name JNK1_A19_A34_r2_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-3-5-RND1941_0
Workunit 31547996
Created 17 Dec 2025, 16:31:31 UTC
Sent 17 Dec 2025, 16:31:36 UTC
Report deadline 22 Dec 2025, 16:31:36 UTC
Received 18 Dec 2025, 23:42:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 614877
Run time 5 hours 23 min 4 sec
CPU time 5 hours 16 min 58 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,722.60 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 689.64 MB
Peak swap size 3.86 GB
Peak disk usage 3.59 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
19:19:14 (20572): wrapper (7.9.26016): starting
19:19:14 (20572): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A34_0.pdb
QB_A19_A34_0.xml
QB_A19_A34_equil.pdb
QB_A19_A34.inpcrd
QB_A19_A34_input.yaml
QB_A19_A34_mdlambda.pdb
QB_A19_A34_min.pdb
QB_A19_A34_npt.pdb
QB_A19_A34_out_merged_nowater.pdb
QB_A19_A34.pdb
QB_A19_A34.prmtop
QB_A19_A34_sys.xml
QB_A19_A34_therm.pdb
run.bat
run.sh
19:19:19 (20572): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:19:19 (20572): 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 'D:\ProgramData\BOINC\slots\3\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 'D:\ProgramData\BOINC\slots\3\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
00:40:58 (20572): C:/Windows/system32/cmd.exe exited; CPU time 19018.156250
00:40:58 (20572): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 302420637 bytes.
Dumping objects ->
{3835347} normal block at 0x000001F16D087F60, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835336} normal block at 0x000001F16B484E20, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835325} normal block at 0x000001F16B484C60, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835314} normal block at 0x000001F16B484B10, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835303} normal block at 0x000001F16B484AA0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835272} normal block at 0x000001F16D09B550, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835261} normal block at 0x000001F16D0ACBD0, 100 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) : {3835258} normal block at 0x000001F16B47DE30, 8 bytes long.
 Data: <   k&#241;   > 00 00 8D 6B F1 01 00 00 
{3834596} normal block at 0x000001F16D0AD7B0, 100 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001F16B47DE80, 8 bytes long.
 Data: <&#208;&#213;Fk&#241;   > D0 D5 46 6B F1 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001F16B4713D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F16B4724E0, 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 0x000001F16B4861F0, 16 bytes long.
 Data: <hgHk&#241;           > 68 67 48 6B F1 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F16B485840, 16 bytes long.
 Data: <@gHk&#241;           > 40 67 48 6B F1 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F16B480B30, 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 0x000001F16B485980, 16 bytes long.
 Data: < gHk&#241;           > 18 67 48 6B F1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F16B485C00, 16 bytes long.
 Data: <&#240;fHk&#241;           > F0 66 48 6B F1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F16B485D90, 16 bytes long.
 Data: <&#200;fHk&#241;           > C8 66 48 6B F1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F16B485D40, 16 bytes long.
 Data: <&#160;fHk&#241;           > A0 66 48 6B F1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F16B484950, 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 0x000001F16B486380, 16 bytes long.
 Data: <  Gk&#241;           > 18 06 47 6B F1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F16B481850, 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 0x000001F16B4863D0, 16 bytes long.
 Data: <&#240; Gk&#241;           > F0 05 47 6B F1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F16B485AC0, 16 bytes long.
 Data: <&#200; Gk&#241;           > C8 05 47 6B F1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F16B485CF0, 16 bytes long.
 Data: <&#160; Gk&#241;           > A0 05 47 6B F1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F16B4857F0, 16 bytes long.
 Data: <x Gk&#241;           > 78 05 47 6B F1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F16B485A70, 16 bytes long.
 Data: <P Gk&#241;           > 50 05 47 6B F1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F16B485A20, 16 bytes long.
 Data: <( Gk&#241;           > 28 05 47 6B F1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F16B480A70, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{277} normal block at 0x000001F16B485750, 16 bytes long.
 Data: <  Gk&#241;           > 00 05 47 6B F1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F16B470500, 320 bytes long.
 Data: <PWHk&#241;   p Hk&#241;   > 50 57 48 6B F1 01 00 00 70 0A 48 6B F1 01 00 00 
{275} normal block at 0x000001F16B486330, 16 bytes long.
 Data: < fHk&#241;           > 80 66 48 6B F1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F16B485CA0, 16 bytes long.
 Data: <XfHk&#241;           > 58 66 48 6B F1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F16B481610, 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 0x000001F16B4854D0, 16 bytes long.
 Data: <0fHk&#241;           > 30 66 48 6B F1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F16B480B90, 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 0x000001F16B486150, 16 bytes long.
 Data: <xeHk&#241;           > 78 65 48 6B F1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F16B485610, 16 bytes long.
 Data: <PeHk&#241;           > 50 65 48 6B F1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F16B486100, 16 bytes long.
 Data: <(eHk&#241;           > 28 65 48 6B F1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F16B4855C0, 16 bytes long.
 Data: < eHk&#241;           > 00 65 48 6B F1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F16B4859D0, 16 bytes long.
 Data: <&#216;dHk&#241;           > D8 64 48 6B F1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F16B485930, 16 bytes long.
 Data: <&#176;dHk&#241;           > B0 64 48 6B F1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F16B486010, 16 bytes long.
 Data: <pOHk&#241;           > 70 4F 48 6B F1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F16B484F70, 40 bytes long.
 Data: < `Hk&#241;   P&#181;	m&#241;   > 10 60 48 6B F1 01 00 00 50 B5 09 6D F1 01 00 00 
{261} normal block at 0x000001F16B4858E0, 16 bytes long.
 Data: < dHk&#241;           > 90 64 48 6B F1 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F16B485ED0, 16 bytes long.
 Data: <hdHk&#241;           > 68 64 48 6B F1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F16B480FB0, 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 0x000001F16B485FC0, 16 bytes long.
 Data: <@dHk&#241;           > 40 64 48 6B F1 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F16B486440, 992 bytes long.
 Data: <&#192;_Hk&#241;   &#176; Hk&#241;   > C0 5F 48 6B F1 01 00 00 B0 0F 48 6B F1 01 00 00 
{93} normal block at 0x000001F16B480EF0, 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 0x000001F16B47D4D0, 16 bytes long.
 Data: <&#208;&#236;Fk&#241;           > D0 EC 46 6B F1 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001F16B46ECD0, 40 bytes long.
 Data: <&#208;&#212;Gk&#241;   &#240; Hk&#241;   > D0 D4 47 6B F1 01 00 00 F0 0E 48 6B F1 01 00 00 
{70} normal block at 0x000001F16B47DAC0, 16 bytes long.
 Data: < &#234; &#131;&#246;           > 80 EA 0A 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F16B47D7F0, 16 bytes long.
 Data: <@&#233; &#131;&#246;           > 40 E9 0A 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F16B47D700, 16 bytes long.
 Data: <&#248;W &#131;&#246;           > F8 57 07 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F16B47DC00, 16 bytes long.
 Data: <&#216;W &#131;&#246;           > D8 57 07 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F16B47D3E0, 16 bytes long.
 Data: <P  &#131;&#246;           > 50 04 07 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F16B47D480, 16 bytes long.
 Data: <0  &#131;&#246;           > 30 04 07 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F16B47D930, 16 bytes long.
 Data: <&#224;  &#131;&#246;           > E0 02 07 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F16B47D1B0, 16 bytes long.
 Data: <   &#131;&#246;           > 10 04 07 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F16B47D430, 16 bytes long.
 Data: <p  &#131;&#246;           > 70 04 07 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F16B47D160, 16 bytes long.
 Data: < &#192; &#131;&#246;           > 18 C0 05 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra