Task 38601461

Name JNK1_A08_A11_r0_2-QUICO_ATM_GAFF2_NAGL_JNK1-2-6-RND8188_0
Workunit 31556011
Created 9 Apr 2026, 13:54:13 UTC
Sent 9 Apr 2026, 13:54:18 UTC
Report deadline 14 Apr 2026, 13:54:18 UTC
Received 10 Apr 2026, 0:23:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638290
Run time 3 hours 35 min 14 sec
CPU time 3 hours 13 min 35 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 52,232.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 720.54 MB
Peak swap size 13.03 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:47:25 (35484): wrapper (7.9.26016): starting
16:47:25 (35484): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A11_0.pdb
QB_A08_A11_0.xml
QB_A08_A11.inpcrd
QB_A08_A11_input.yaml
QB_A08_A11.pdb
QB_A08_A11.prmtop
QB_A08_A11_sys.xml
run.bat
run.sh
16:47:26 (35484): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:47:26 (35484): 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\32\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\32\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
20:21:45 (35484): C:/Windows/system32/cmd.exe exited; CPU time 11615.843750
20:21:45 (35484): 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: 293625883 bytes.
Dumping objects ->
{3835271} normal block at 0x00000259B1A5D880, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835260} normal block at 0x00000259AFD44D80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835249} normal block at 0x00000259AFD44BC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835238} normal block at 0x00000259AFD44AE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835227} normal block at 0x00000259AFD44C30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835196} normal block at 0x00000259B1AA4C00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835185} normal block at 0x00000259AFDA9D60, 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) : {3835181} normal block at 0x00000259AFD3D9D0, 8 bytes long.
 Data: <  &#204;&#175;Y   > 00 00 CC AF 59 02 00 00 
{3834563} normal block at 0x00000259AFDAA3E0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x00000259AFD3D520, 8 bytes long.
 Data: <@&#242;&#210;&#175;Y   > 40 F2 D2 AF 59 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000259AFD311B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000259AFD32550, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x00000259AFD453D0, 16 bytes long.
 Data: <xe&#212;&#175;Y           > 78 65 D4 AF 59 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000259AFD45470, 16 bytes long.
 Data: <Pe&#212;&#175;Y           > 50 65 D4 AF 59 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000259AFD41360, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x00000259AFD45380, 16 bytes long.
 Data: <(e&#212;&#175;Y           > 28 65 D4 AF 59 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000259AFD45830, 16 bytes long.
 Data: < e&#212;&#175;Y           > 00 65 D4 AF 59 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000259AFD459C0, 16 bytes long.
 Data: <&#216;d&#212;&#175;Y           > D8 64 D4 AF 59 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000259AFD45600, 16 bytes long.
 Data: <&#176;d&#212;&#175;Y           > B0 64 D4 AF 59 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000259AFD446F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x00000259AFD45650, 16 bytes long.
 Data: < &#182;&#210;&#175;Y           > 08 B6 D2 AF 59 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000259AFD413C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x00000259AFD45290, 16 bytes long.
 Data: <&#224;&#181;&#210;&#175;Y           > E0 B5 D2 AF 59 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000259AFD46190, 16 bytes long.
 Data: <&#184;&#181;&#210;&#175;Y           > B8 B5 D2 AF 59 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000259AFD45F60, 16 bytes long.
 Data: < &#181;&#210;&#175;Y           > 90 B5 D2 AF 59 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000259AFD45330, 16 bytes long.
 Data: <h&#181;&#210;&#175;Y           > 68 B5 D2 AF 59 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000259AFD45E70, 16 bytes long.
 Data: <@&#181;&#210;&#175;Y           > 40 B5 D2 AF 59 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000259AFD45E20, 16 bytes long.
 Data: < &#181;&#210;&#175;Y           > 18 B5 D2 AF 59 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000259AFD41300, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x00000259AFD45C90, 16 bytes long.
 Data: <&#240;&#180;&#210;&#175;Y           > F0 B4 D2 AF 59 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000259AFD2B4F0, 320 bytes long.
 Data: < \&#212;&#175;Y     &#212;&#175;Y   > 90 5C D4 AF 59 02 00 00 00 13 D4 AF 59 02 00 00 
{274} normal block at 0x00000259AFD45C40, 16 bytes long.
 Data: < d&#212;&#175;Y           > 90 64 D4 AF 59 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000259AFD45D30, 16 bytes long.
 Data: <hd&#212;&#175;Y           > 68 64 D4 AF 59 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000259AFD40820, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x00000259AFD458D0, 16 bytes long.
 Data: <@d&#212;&#175;Y           > 40 64 D4 AF 59 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000259AFD41240, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x00000259AFD460A0, 16 bytes long.
 Data: < c&#212;&#175;Y           > 88 63 D4 AF 59 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000259AFD45A60, 16 bytes long.
 Data: <`c&#212;&#175;Y           > 60 63 D4 AF 59 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000259AFD46050, 16 bytes long.
 Data: <8c&#212;&#175;Y           > 38 63 D4 AF 59 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000259AFD452E0, 16 bytes long.
 Data: < c&#212;&#175;Y           > 10 63 D4 AF 59 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000259AFD45F10, 16 bytes long.
 Data: <&#232;b&#212;&#175;Y           > E8 62 D4 AF 59 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000259AFD46000, 16 bytes long.
 Data: <&#192;b&#212;&#175;Y           > C0 62 D4 AF 59 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000259AFD457E0, 16 bytes long.
 Data: < F&#212;&#175;Y           > 80 46 D4 AF 59 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000259AFD44680, 40 bytes long.
 Data: <&#224;W&#212;&#175;Y    L&#170;&#177;Y   > E0 57 D4 AF 59 02 00 00 00 4C AA B1 59 02 00 00 
{260} normal block at 0x00000259AFD45790, 16 bytes long.
 Data: <&#160;b&#212;&#175;Y           > A0 62 D4 AF 59 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000259AFD45FB0, 16 bytes long.
 Data: <xb&#212;&#175;Y           > 78 62 D4 AF 59 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000259AFD41480, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x00000259AFD45BF0, 16 bytes long.
 Data: <Pb&#212;&#175;Y           > 50 62 D4 AF 59 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000259AFD46250, 992 bytes long.
 Data: <&#240;[&#212;&#175;Y     &#212;&#175;Y   > F0 5B D4 AF 59 02 00 00 80 14 D4 AF 59 02 00 00 
{92} normal block at 0x00000259AFD41180, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x00000259AFD3D200, 16 bytes long.
 Data: <  &#212;&#175;Y           > 90 06 D4 AF 59 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000259AFD40690, 40 bytes long.
 Data: < &#210;&#211;&#175;Y     &#212;&#175;Y   > 00 D2 D3 AF 59 02 00 00 80 11 D4 AF 59 02 00 00 
{69} normal block at 0x00000259AFD3D0C0, 16 bytes long.
 Data: < &#234;B>&#246;           > 80 EA 42 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000259AFD3DC00, 16 bytes long.
 Data: <@&#233;B>&#246;           > 40 E9 42 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000259AFD3D6B0, 16 bytes long.
 Data: <&#248;W?>&#246;           > F8 57 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000259AFD3D980, 16 bytes long.
 Data: <&#216;W?>&#246;           > D8 57 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000259AFD3DC50, 16 bytes long.
 Data: <P ?>&#246;           > 50 04 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000259AFD3D610, 16 bytes long.
 Data: <0 ?>&#246;           > 30 04 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000259AFD3D570, 16 bytes long.
 Data: <&#224; ?>&#246;           > E0 02 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000259AFD3DE80, 16 bytes long.
 Data: <  ?>&#246;           > 10 04 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000259AFD3D7A0, 16 bytes long.
 Data: <p ?>&#246;           > 70 04 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000259AFD3D430, 16 bytes long.
 Data: < &#192;=>&#246;           > 18 C0 3D 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra