Task 38612269

Name JNK1_A14_A05_r0_3-QUICO_ATM_OpenFF_JNK1-3-6-RND7685_0
Workunit 31564902
Created 16 Apr 2026, 5:04:59 UTC
Sent 16 Apr 2026, 5:05:10 UTC
Report deadline 21 Apr 2026, 5:05:10 UTC
Received 16 Apr 2026, 22:03:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 549473
Run time 5 hours 59 min 4 sec
CPU time 5 hours 52 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,456.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 638.98 MB
Peak swap size 3.73 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>7.16.11</core_client_version>
<![CDATA[
<stderr_txt>
01:23:22 (11536): wrapper (7.9.26016): starting
01:23:22 (11536): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A05_0.pdb
QB_A14_A05_0.xml
QB_A14_A05.inpcrd
QB_A14_A05_input.yaml
QB_A14_A05.pdb
QB_A14_A05.prmtop
QB_A14_A05_sys.xml
run.bat
run.sh
01:23:25 (11536): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:23:25 (11536): 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\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 'D:\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835449} normal block at 0x00000232DDAADEE0, 8 bytes long.
 Data: <    2   > 00 00 05 DE 32 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x00000232DDA9DA60, 1080 bytes long.
 Data: < q              > 00 71 00 00 CD CD CD CD 98 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000232DDAA1990, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
11:39:14 (31200): wrapper (7.9.26016): starting
11:39:14 (31200): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\boinc\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
17:36:34 (31200): C:/Windows/system32/cmd.exe exited; CPU time 21168.109375
17:36:34 (31200): 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: 394948580 bytes.
Dumping objects ->
{3850221} normal block at 0x000001C80E13E340, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3850210} normal block at 0x000001C80E13E110, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3850199} normal block at 0x000001C80E13D770, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850188} normal block at 0x000001C80E13DA10, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3850177} normal block at 0x000001C80C5644B0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3850146} normal block at 0x000001C80E18A430, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3850135} normal block at 0x000001C80C5BDFB0, 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) : {3850132} normal block at 0x000001C80C55D8F0, 8 bytes long.
 Data: <    &#200;   > 00 00 8D 0C C8 01 00 00 
{3849369} normal block at 0x000001C80C5BECB0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848646} normal block at 0x000001C80C55E480, 8 bytes long.
 Data: <`&#218;T &#200;   > 60 DA 54 0C C8 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001C80C551490, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001C80C552840, 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 0x000001C80C566C90, 16 bytes long.
 Data: <&#184;qV &#200;           > B8 71 56 0C C8 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001C80C5664C0, 16 bytes long.
 Data: < qV &#200;           > 90 71 56 0C C8 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C80C55FA00, 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 0x000001C80C566920, 16 bytes long.
 Data: <hqV &#200;           > 68 71 56 0C C8 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C80C5668D0, 16 bytes long.
 Data: <@qV &#200;           > 40 71 56 0C C8 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C80C566880, 16 bytes long.
 Data: < qV &#200;           > 18 71 56 0C C8 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C80C566650, 16 bytes long.
 Data: <&#240;pV &#200;           > F0 70 56 0C C8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C80C5646E0, 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 0x000001C80C566470, 16 bytes long.
 Data: <&#184;&#245;T &#200;           > B8 F5 54 0C C8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C80C55F940, 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 0x000001C80C566E20, 16 bytes long.
 Data: < &#245;T &#200;           > 90 F5 54 0C C8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C80C566420, 16 bytes long.
 Data: <h&#245;T &#200;           > 68 F5 54 0C C8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C80C566C40, 16 bytes long.
 Data: <@&#245;T &#200;           > 40 F5 54 0C C8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C80C5663D0, 16 bytes long.
 Data: < &#245;T &#200;           > 18 F5 54 0C C8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C80C566600, 16 bytes long.
 Data: <&#240;&#244;T &#200;           > F0 F4 54 0C C8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C80C566290, 16 bytes long.
 Data: <&#200;&#244;T &#200;           > C8 F4 54 0C C8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C80C55FB80, 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 0x000001C80C5666A0, 16 bytes long.
 Data: <&#160;&#244;T &#200;           > A0 F4 54 0C C8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C80C54F4A0, 320 bytes long.
 Data: <&#160;fV &#200;    &#251;U &#200;   > A0 66 56 0C C8 01 00 00 80 FB 55 0C C8 01 00 00 
{277} normal block at 0x000001C80C566330, 16 bytes long.
 Data: <&#208;pV &#200;           > D0 70 56 0C C8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C80C5666F0, 16 bytes long.
 Data: <&#168;pV &#200;           > A8 70 56 0C C8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C80C55FC40, 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 0x000001C80C566BA0, 16 bytes long.
 Data: < pV &#200;           > 80 70 56 0C C8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C80C55F8E0, 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 0x000001C80C5660B0, 16 bytes long.
 Data: <&#200;oV &#200;           > C8 6F 56 0C C8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C80C566240, 16 bytes long.
 Data: <&#160;oV &#200;           > A0 6F 56 0C C8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C80C566A10, 16 bytes long.
 Data: <xoV &#200;           > 78 6F 56 0C C8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C80C566830, 16 bytes long.
 Data: <PoV &#200;           > 50 6F 56 0C C8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C80C566010, 16 bytes long.
 Data: <(oV &#200;           > 28 6F 56 0C C8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C80C5661F0, 16 bytes long.
 Data: < oV &#200;           > 00 6F 56 0C C8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C80C5667E0, 16 bytes long.
 Data: < FV &#200;           > 00 46 56 0C C8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C80C564600, 40 bytes long.
 Data: <&#224;gV &#200;   0&#164;  &#200;   > E0 67 56 0C C8 01 00 00 30 A4 18 0E C8 01 00 00 
{263} normal block at 0x000001C80C566100, 16 bytes long.
 Data: <&#224;nV &#200;           > E0 6E 56 0C C8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C80C566150, 16 bytes long.
 Data: <&#184;nV &#200;           > B8 6E 56 0C C8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C80C55FBE0, 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 0x000001C80C566060, 16 bytes long.
 Data: < nV &#200;           > 90 6E 56 0C C8 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C80C566E90, 992 bytes long.
 Data: <``V &#200;   &#224;&#251;U &#200;   > 60 60 56 0C C8 01 00 00 E0 FB 55 0C C8 01 00 00 
{95} normal block at 0x000001C80C55FD00, 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 0x000001C80C55DEE0, 16 bytes long.
 Data: <pFV &#200;           > 70 46 56 0C C8 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001C80C564670, 40 bytes long.
 Data: <&#224;&#222;U &#200;    &#253;U &#200;   > E0 DE 55 0C C8 01 00 00 00 FD 55 0C C8 01 00 00 
{72} normal block at 0x000001C80C55DA80, 16 bytes long.
 Data: < &#234;&#247; &#247;           > 80 EA F7 16 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001C80C55E020, 16 bytes long.
 Data: <@&#233;&#247; &#247;           > 40 E9 F7 16 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001C80C55DAD0, 16 bytes long.
 Data: <&#248;W&#244; &#247;           > F8 57 F4 16 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C80C55E160, 16 bytes long.
 Data: <&#216;W&#244; &#247;           > D8 57 F4 16 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C80C55DFD0, 16 bytes long.
 Data: <P &#244; &#247;           > 50 04 F4 16 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C80C55DA30, 16 bytes long.
 Data: <0 &#244; &#247;           > 30 04 F4 16 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C80C55E0C0, 16 bytes long.
 Data: <&#224; &#244; &#247;           > E0 02 F4 16 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C80C55E110, 16 bytes long.
 Data: <  &#244; &#247;           > 10 04 F4 16 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C80C55E430, 16 bytes long.
 Data: <p &#244; &#247;           > 70 04 F4 16 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C80C55E340, 16 bytes long.
 Data: < &#192;&#242; &#247;           > 18 C0 F2 16 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra