Task 38605662

Name JNK1_A13_A20_r0_1-QUICO_ATM_GAFF2_NAGL_JNK1-2-6-RND8472_0
Workunit 31559503
Created 13 Apr 2026, 23:40:13 UTC
Sent 13 Apr 2026, 23:40:16 UTC
Report deadline 18 Apr 2026, 23:40:16 UTC
Received 14 Apr 2026, 12:54:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 591711
Run time 5 hours 2 min 44 sec
CPU time 5 hours 2 min 44 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,131.66 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 751.75 MB
Peak swap size 19.02 GB
Peak disk usage 3.10 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
10:09:16 (9352): wrapper (7.9.26016): starting
10:09:16 (9352): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A20_0.pdb
QB_A13_A20_0.xml
QB_A13_A20.inpcrd
QB_A13_A20_input.yaml
QB_A13_A20.pdb
QB_A13_A20.prmtop
QB_A13_A20_sys.xml
run.bat
run.sh
10:09:18 (9352): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:09:18 (9352): 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:\Boinc\005\slots\2\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:\Boinc\005\slots\2\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
14:53:09 (9352): C:/Windows/system32/cmd.exe exited; CPU time 18164.390625
14:53:09 (9352): 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: 515132783 bytes.
Dumping objects ->
{3835280} normal block at 0x0000017015B694D0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835269} normal block at 0x0000017017914FB0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835258} normal block at 0x00000170179144D0, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835247} normal block at 0x00000170179157F0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835236} normal block at 0x0000017017915AF0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835205} normal block at 0x0000017015B697E0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835194} normal block at 0x0000017015B90510, 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) : {3835191} normal block at 0x0000017015B3A190, 8 bytes long.
 Data: <  &#164; p   > 00 00 A4 15 70 01 00 00 
{3834554} normal block at 0x0000017015B8FF60, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x0000017015B39FB0, 8 bytes long.
 Data: <&#192;5&#146; p   > C0 35 92 17 70 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000017015B44E20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000017015B2B350, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x0000017015B46720, 16 bytes long.
 Data: < o&#180; p           > 18 6F B4 15 70 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000017015B46540, 16 bytes long.
 Data: <&#240;n&#180; p           > F0 6E B4 15 70 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000017015B40240, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x0000017015B46B30, 16 bytes long.
 Data: <&#200;n&#180; p           > C8 6E B4 15 70 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000017015B464F0, 16 bytes long.
 Data: <&#160;n&#180; p           > A0 6E B4 15 70 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000017015B463B0, 16 bytes long.
 Data: <xn&#180; p           > 78 6E B4 15 70 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000017015B464A0, 16 bytes long.
 Data: <Pn&#180; p           > 50 6E B4 15 70 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000017015B3F540, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x0000017015B46A40, 16 bytes long.
 Data: <H&#253;&#179; p           > 48 FD B3 15 70 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000017015B40660, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x0000017015B46310, 16 bytes long.
 Data: < &#253;&#179; p           > 20 FD B3 15 70 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000017015B45D20, 16 bytes long.
 Data: <&#248;&#252;&#179; p           > F8 FC B3 15 70 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000017015B468B0, 16 bytes long.
 Data: <&#208;&#252;&#179; p           > D0 FC B3 15 70 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000017015B46400, 16 bytes long.
 Data: <&#168;&#252;&#179; p           > A8 FC B3 15 70 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000017015B466D0, 16 bytes long.
 Data: < &#252;&#179; p           > 80 FC B3 15 70 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000017015B46220, 16 bytes long.
 Data: <X&#252;&#179; p           > 58 FC B3 15 70 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000017015B407E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x0000017015B46900, 16 bytes long.
 Data: <0&#252;&#179; p           > 30 FC B3 15 70 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000017015B3FC30, 320 bytes long.
 Data: < i&#180; p   &#224; &#180; p   > 00 69 B4 15 70 01 00 00 E0 07 B4 15 70 01 00 00 
{270} normal block at 0x0000017015B46360, 16 bytes long.
 Data: <0n&#180; p           > 30 6E B4 15 70 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000017015B45FA0, 16 bytes long.
 Data: < n&#180; p           > 08 6E B4 15 70 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000017015B40840, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x0000017015B46A90, 16 bytes long.
 Data: <&#224;m&#180; p           > E0 6D B4 15 70 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000017015B40780, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x0000017015B46130, 16 bytes long.
 Data: <(m&#180; p           > 28 6D B4 15 70 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000017015B46770, 16 bytes long.
 Data: < m&#180; p           > 00 6D B4 15 70 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000017015B461D0, 16 bytes long.
 Data: <&#216;l&#180; p           > D8 6C B4 15 70 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000017015B46950, 16 bytes long.
 Data: <&#176;l&#180; p           > B0 6C B4 15 70 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000017015B46040, 16 bytes long.
 Data: < l&#180; p           > 88 6C B4 15 70 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000017015B469A0, 16 bytes long.
 Data: <`l&#180; p           > 60 6C B4 15 70 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000017015B46AE0, 16 bytes long.
 Data: <&#176;&#238;&#179; p           > B0 EE B3 15 70 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000017015B3EEB0, 40 bytes long.
 Data: <&#224;j&#180; p   &#224;&#151;&#182; p   > E0 6A B4 15 70 01 00 00 E0 97 B6 15 70 01 00 00 
{256} normal block at 0x0000017015B46270, 16 bytes long.
 Data: <@l&#180; p           > 40 6C B4 15 70 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000017015B46810, 16 bytes long.
 Data: < l&#180; p           > 18 6C B4 15 70 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000017015B40A20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x0000017015B46590, 16 bytes long.
 Data: <&#240;k&#180; p           > F0 6B B4 15 70 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000017015B46BF0, 992 bytes long.
 Data: < e&#180; p     &#180; p   > 90 65 B4 15 70 01 00 00 20 0A B4 15 70 01 00 00 
{88} normal block at 0x0000017015B40960, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x0000017015B3AAF0, 16 bytes long.
 Data: <&#176;&#245;&#179; p           > B0 F5 B3 15 70 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000017015B3F5B0, 40 bytes long.
 Data: <&#240;&#170;&#179; p   `	&#180; p   > F0 AA B3 15 70 01 00 00 60 09 B4 15 70 01 00 00 
{65} normal block at 0x0000017015B3ACD0, 16 bytes long.
 Data: < &#234;&#253;s&#246;           > 80 EA FD 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000017015B3AC80, 16 bytes long.
 Data: <@&#233;&#253;s&#246;           > 40 E9 FD 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000017015B3A550, 16 bytes long.
 Data: <&#248;W&#250;s&#246;           > F8 57 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000017015B3A5F0, 16 bytes long.
 Data: <&#216;W&#250;s&#246;           > D8 57 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000017015B3A370, 16 bytes long.
 Data: <P &#250;s&#246;           > 50 04 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000017015B3A690, 16 bytes long.
 Data: <0 &#250;s&#246;           > 30 04 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000017015B3AC30, 16 bytes long.
 Data: <&#224; &#250;s&#246;           > E0 02 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000017015B3A870, 16 bytes long.
 Data: <  &#250;s&#246;           > 10 04 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000017015B3A1E0, 16 bytes long.
 Data: <p &#250;s&#246;           > 70 04 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000017015B39EC0, 16 bytes long.
 Data: < &#192;&#248;s&#246;           > 18 C0 F8 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra