Task 38630035

Name JNK1_RE_A14_A06_r0_4-QUICO_ATM_GAFF2_NAGL_JNK1_RE-2-6-RND3541_0
Workunit 31579400
Created 25 Apr 2026, 9:48:22 UTC
Sent 25 Apr 2026, 9:48:31 UTC
Report deadline 30 Apr 2026, 9:48:31 UTC
Received 25 Apr 2026, 12:50:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652202
Run time 2 hours 36 min
CPU time 2 hours 36 min
Validate state Valid
Credit 750,000.00
Device peak FLOPS 85,040.15 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 728.98 MB
Peak swap size 13.18 GB
Peak disk usage 3.09 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
11:19:28 (220352): wrapper (7.9.26016): starting
11:19:28 (220352): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A06_0.pdb
QB_A14_A06_0.xml
QB_A14_A06.inpcrd
QB_A14_A06_input.yaml
QB_A14_A06.pdb
QB_A14_A06.prmtop
QB_A14_A06_sys.xml
run.bat
run.sh
11:19:29 (220352): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:19:29 (220352): 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.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
13:50:17 (220352): C:/Windows/system32/cmd.exe exited; CPU time 9360.531250
13:50:17 (220352): called boinc_finish(0)
0 bytes in 0 Free Blocks.
606 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: 142997073 bytes.
Dumping objects ->
{3835658} normal block at 0x0000028A20288C00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835647} normal block at 0x0000028A1E634AC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835636} normal block at 0x0000028A1E634A50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835625} normal block at 0x0000028A1E634F20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835614} normal block at 0x0000028A1E6349E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835583} normal block at 0x0000028A2029B2A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835572} normal block at 0x0000028A1E681860, 175 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) : {3835569} normal block at 0x0000028A1E62D890, 8 bytes long.
 Data: <  Y &#138;   > 00 00 59 1E 8A 02 00 00 
{3834740} normal block at 0x0000028A1E681E00, 175 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000028A1E62D2F0, 8 bytes long.
 Data: <&#224;3/ &#138;   > E0 33 2F 20 8A 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000028A1E621250, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000028A1E622550, 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 0x0000028A1E635770, 16 bytes long.
 Data: < gc &#138;           > 88 67 63 1E 8A 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000028A1E635A90, 16 bytes long.
 Data: <`gc &#138;           > 60 67 63 1E 8A 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000028A1E6312D0, 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 0x0000028A1E635630, 16 bytes long.
 Data: <8gc &#138;           > 38 67 63 1E 8A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000028A1E635900, 16 bytes long.
 Data: < gc &#138;           > 10 67 63 1E 8A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000028A1E6355E0, 16 bytes long.
 Data: <&#232;fc &#138;           > E8 66 63 1E 8A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000028A1E635EA0, 16 bytes long.
 Data: <&#192;fc &#138;           > C0 66 63 1E 8A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000028A1E634D60, 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 0x0000028A1E635CC0, 16 bytes long.
 Data: <  b &#138;           > 18 07 62 1E 8A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000028A1E630F10, 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 0x0000028A1E636210, 16 bytes long.
 Data: <&#240; b &#138;           > F0 06 62 1E 8A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000028A1E635810, 16 bytes long.
 Data: <&#200; b &#138;           > C8 06 62 1E 8A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000028A1E635680, 16 bytes long.
 Data: <&#160; b &#138;           > A0 06 62 1E 8A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000028A1E635C70, 16 bytes long.
 Data: <x b &#138;           > 78 06 62 1E 8A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000028A1E635B80, 16 bytes long.
 Data: <P b &#138;           > 50 06 62 1E 8A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000028A1E635BD0, 16 bytes long.
 Data: <( b &#138;           > 28 06 62 1E 8A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000028A1E631570, 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 0x0000028A1E635F40, 16 bytes long.
 Data: <  b &#138;           > 00 06 62 1E 8A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000028A1E620600, 320 bytes long.
 Data: <@_c &#138;   p c &#138;   > 40 5F 63 1E 8A 02 00 00 70 15 63 1E 8A 02 00 00 
{277} normal block at 0x0000028A1E6361C0, 16 bytes long.
 Data: <&#160;fc &#138;           > A0 66 63 1E 8A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000028A1E6358B0, 16 bytes long.
 Data: <xfc &#138;           > 78 66 63 1E 8A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000028A1E630D30, 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 0x0000028A1E636170, 16 bytes long.
 Data: <Pfc &#138;           > 50 66 63 1E 8A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000028A1E6313F0, 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 0x0000028A1E635D10, 16 bytes long.
 Data: < ec &#138;           > 98 65 63 1E 8A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000028A1E635E00, 16 bytes long.
 Data: <pec &#138;           > 70 65 63 1E 8A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000028A1E636120, 16 bytes long.
 Data: <Hec &#138;           > 48 65 63 1E 8A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000028A1E6360D0, 16 bytes long.
 Data: < ec &#138;           > 20 65 63 1E 8A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000028A1E635FE0, 16 bytes long.
 Data: <&#248;dc &#138;           > F8 64 63 1E 8A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000028A1E6354F0, 16 bytes long.
 Data: <&#208;dc &#138;           > D0 64 63 1E 8A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000028A1E636030, 16 bytes long.
 Data: < Lc &#138;           > 10 4C 63 1E 8A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000028A1E634C10, 40 bytes long.
 Data: <0`c &#138;   &#160;&#178;) &#138;   > 30 60 63 1E 8A 02 00 00 A0 B2 29 20 8A 02 00 00 
{263} normal block at 0x0000028A1E635860, 16 bytes long.
 Data: <&#176;dc &#138;           > B0 64 63 1E 8A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000028A1E635B30, 16 bytes long.
 Data: < dc &#138;           > 88 64 63 1E 8A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000028A1E630DF0, 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 0x0000028A1E6362B0, 16 bytes long.
 Data: <`dc &#138;           > 60 64 63 1E 8A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000028A1E636460, 992 bytes long.
 Data: <&#176;bc &#138;   &#240; c &#138;   > B0 62 63 1E 8A 02 00 00 F0 0D 63 1E 8A 02 00 00 
{95} normal block at 0x0000028A1E630E50, 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 0x0000028A1E62DF70, 16 bytes long.
 Data: < &#241;a &#138;           > 10 F1 61 1E 8A 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000028A1E61F110, 40 bytes long.
 Data: <p&#223;b &#138;   P c &#138;   > 70 DF 62 1E 8A 02 00 00 50 0E 63 1E 8A 02 00 00 
{72} normal block at 0x0000028A1E62DD40, 16 bytes long.
 Data: < &#234;&#211;&#190;&#246;           > 80 EA D3 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000028A1E62DDE0, 16 bytes long.
 Data: <@&#233;&#211;&#190;&#246;           > 40 E9 D3 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000028A1E62D930, 16 bytes long.
 Data: <&#248;W&#208;&#190;&#246;           > F8 57 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000028A1E62D660, 16 bytes long.
 Data: <&#216;W&#208;&#190;&#246;           > D8 57 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000028A1E62D200, 16 bytes long.
 Data: <P &#208;&#190;&#246;           > 50 04 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000028A1E62DC50, 16 bytes long.
 Data: <0 &#208;&#190;&#246;           > 30 04 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000028A1E62DCA0, 16 bytes long.
 Data: <&#224; &#208;&#190;&#246;           > E0 02 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000028A1E62D700, 16 bytes long.
 Data: <  &#208;&#190;&#246;           > 10 04 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000028A1E62D570, 16 bytes long.
 Data: <p &#208;&#190;&#246;           > 70 04 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000028A1E62DCF0, 16 bytes long.
 Data: < &#192;&#206;&#190;&#246;           > 18 C0 CE BE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra