Task 38602765

Name JNK1_A14_A16_r0_1-QUICO_ATM_GAFF2_NAGL_JNK1-5-6-RND1088_0
Workunit 31557119
Created 10 Apr 2026, 6:49:37 UTC
Sent 10 Apr 2026, 6:49:40 UTC
Report deadline 15 Apr 2026, 6:49:40 UTC
Received 10 Apr 2026, 18:51:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651345
Run time 6 hours 24 min 22 sec
CPU time 5 hours 44 min 50 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,135.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 661.81 MB
Peak swap size 12.95 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:04:58 (3316): wrapper (7.9.26016): starting
07:04:58 (3316): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A16_0.pdb
QB_A14_A16_0.xml
QB_A14_A16.inpcrd
QB_A14_A16_input.yaml
QB_A14_A16.pdb
QB_A14_A16.prmtop
QB_A14_A16_sys.xml
run.bat
run.sh
07:04:59 (3316): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:04:59 (3316): 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\1\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\1\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
13:28:32 (3316): C:/Windows/system32/cmd.exe exited; CPU time 20690.218750
13:28:32 (3316): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 285213027 bytes.
Dumping objects ->
{3835564} normal block at 0x000001DEFFB51A10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835553} normal block at 0x000001DEFFB51EE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835542} normal block at 0x000001DEFFB518C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835531} normal block at 0x000001DEFFB51D90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835520} normal block at 0x000001DEFFB51D20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835489} normal block at 0x000001DEFFD07AE0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835478} normal block at 0x000001DEFDF6E2D0, 235 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) : {3835475} normal block at 0x000001DEFDF7CFD0, 8 bytes long.
 Data: <  &#242;&#253;&#222;   > 00 00 F2 FD DE 01 00 00 
{3834699} normal block at 0x000001DEFDF6E580, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x000001DEFDF7D110, 8 bytes long.
 Data: <06&#217;&#255;&#222;   > 30 36 D9 FF DE 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001DEFDF70740, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DEFDF715D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001DEFDF846F0, 16 bytes long.
 Data: <X[&#248;&#253;&#222;           > 58 5B F8 FD DE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DEFDF84790, 16 bytes long.
 Data: <0[&#248;&#253;&#222;           > 30 5B F8 FD DE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DEFDF80CB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001DEFDF84A10, 16 bytes long.
 Data: < [&#248;&#253;&#222;           > 08 5B F8 FD DE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DEFDF84E70, 16 bytes long.
 Data: <&#224;Z&#248;&#253;&#222;           > E0 5A F8 FD DE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001DEFDF84920, 16 bytes long.
 Data: <&#184;Z&#248;&#253;&#222;           > B8 5A F8 FD DE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DEFDF84D80, 16 bytes long.
 Data: < Z&#248;&#253;&#222;           > 90 5A F8 FD DE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DEFDF6CB70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001DEFDF846A0, 16 bytes long.
 Data: <x&#245;&#246;&#253;&#222;           > 78 F5 F6 FD DE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DEFDF80290, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001DEFDF85190, 16 bytes long.
 Data: <P&#245;&#246;&#253;&#222;           > 50 F5 F6 FD DE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DEFDF84650, 16 bytes long.
 Data: <(&#245;&#246;&#253;&#222;           > 28 F5 F6 FD DE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DEFDF84F10, 16 bytes long.
 Data: < &#245;&#246;&#253;&#222;           > 00 F5 F6 FD DE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DEFDF845B0, 16 bytes long.
 Data: <&#216;&#244;&#246;&#253;&#222;           > D8 F4 F6 FD DE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DEFDF844C0, 16 bytes long.
 Data: <&#176;&#244;&#246;&#253;&#222;           > B0 F4 F6 FD DE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DEFDF85370, 16 bytes long.
 Data: < &#244;&#246;&#253;&#222;           > 88 F4 F6 FD DE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DEFDF80A10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001DEFDF85140, 16 bytes long.
 Data: <`&#244;&#246;&#253;&#222;           > 60 F4 F6 FD DE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DEFDF6F460, 320 bytes long.
 Data: <@Q&#248;&#253;&#222;     &#248;&#253;&#222;   > 40 51 F8 FD DE 01 00 00 10 0A F8 FD DE 01 00 00 
{271} normal block at 0x000001DEFDF84F60, 16 bytes long.
 Data: <pZ&#248;&#253;&#222;           > 70 5A F8 FD DE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DEFDF84AB0, 16 bytes long.
 Data: <HZ&#248;&#253;&#222;           > 48 5A F8 FD DE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DEFDF809B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001DEFDF848D0, 16 bytes long.
 Data: < Z&#248;&#253;&#222;           > 20 5A F8 FD DE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DEFDF7FFF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001DEFDF84FB0, 16 bytes long.
 Data: <hY&#248;&#253;&#222;           > 68 59 F8 FD DE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DEFDF84830, 16 bytes long.
 Data: <@Y&#248;&#253;&#222;           > 40 59 F8 FD DE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DEFDF84D30, 16 bytes long.
 Data: < Y&#248;&#253;&#222;           > 18 59 F8 FD DE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DEFDF84E20, 16 bytes long.
 Data: <&#240;X&#248;&#253;&#222;           > F0 58 F8 FD DE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DEFDF850F0, 16 bytes long.
 Data: <&#200;X&#248;&#253;&#222;           > C8 58 F8 FD DE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DEFDF84600, 16 bytes long.
 Data: <&#160;X&#248;&#253;&#222;           > A0 58 F8 FD DE 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DEFDF849C0, 16 bytes long.
 Data: <`&#232;&#246;&#253;&#222;           > 60 E8 F6 FD DE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001DEFDF6E860, 40 bytes long.
 Data: <&#192;I&#248;&#253;&#222;   &#224;z&#208;&#255;&#222;   > C0 49 F8 FD DE 01 00 00 E0 7A D0 FF DE 01 00 00 
{257} normal block at 0x000001DEFDF84740, 16 bytes long.
 Data: < X&#248;&#253;&#222;           > 80 58 F8 FD DE 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001DEFDF84470, 16 bytes long.
 Data: <XX&#248;&#253;&#222;           > 58 58 F8 FD DE 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001DEFDF80E30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001DEFDF85050, 16 bytes long.
 Data: <0X&#248;&#253;&#222;           > 30 58 F8 FD DE 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001DEFDF85830, 992 bytes long.
 Data: <PP&#248;&#253;&#222;   0 &#248;&#253;&#222;   > 50 50 F8 FD DE 01 00 00 30 0E F8 FD DE 01 00 00 
{89} normal block at 0x000001DEFDF80530, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001DEFDF7D070, 16 bytes long.
 Data: <&#208;&#173;&#246;&#253;&#222;           > D0 AD F6 FD DE 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001DEFDF6ADD0, 40 bytes long.
 Data: <p&#208;&#247;&#253;&#222;   0 &#248;&#253;&#222;   > 70 D0 F7 FD DE 01 00 00 30 05 F8 FD DE 01 00 00 
{66} normal block at 0x000001DEFDF7CAD0, 16 bytes long.
 Data: < &#234;&#155;&#196;&#246;           > 80 EA 9B C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DEFDF7CC10, 16 bytes long.
 Data: <@&#233;&#155;&#196;&#246;           > 40 E9 9B C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DEFDF7CD50, 16 bytes long.
 Data: <&#248;W &#196;&#246;           > F8 57 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DEFDF7D250, 16 bytes long.
 Data: <&#216;W &#196;&#246;           > D8 57 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DEFDF7CF80, 16 bytes long.
 Data: <P  &#196;&#246;           > 50 04 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DEFDF7D6B0, 16 bytes long.
 Data: <0  &#196;&#246;           > 30 04 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001DEFDF7D9D0, 16 bytes long.
 Data: <&#224;  &#196;&#246;           > E0 02 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001DEFDF7D430, 16 bytes long.
 Data: <   &#196;&#246;           > 10 04 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001DEFDF7CF30, 16 bytes long.
 Data: <p  &#196;&#246;           > 70 04 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001DEFDF7D660, 16 bytes long.
 Data: < &#192;&#150;&#196;&#246;           > 18 C0 96 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra