Task 38642930

Name JNK1_RE_A15_A14_r0_4-QUICO_ATM_OpenFF23_NAGL_JNK1_RE-5-6-RND9917_0
Workunit 31589557
Created 7 May 2026, 8:00:50 UTC
Sent 7 May 2026, 8:00:53 UTC
Report deadline 12 May 2026, 8:00:53 UTC
Received 7 May 2026, 21:29:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638757
Run time 13 hours 27 min 58 sec
CPU time 13 hours 27 min
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,120.80 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 713.27 MB
Peak swap size 11.37 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
04:02:13 (3696): wrapper (7.9.26016): starting
04:02:14 (3696): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A14_0.pdb
QB_A15_A14_0.xml
QB_A15_A14.inpcrd
QB_A15_A14_input.yaml
QB_A15_A14.pdb
QB_A15_A14.prmtop
QB_A15_A14_sys.xml
run.bat
run.sh
04:02:15 (3696): Library/usr/bin/tar.exe exited; CPU time 0.015625
04:02:15 (3696): 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\28\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\28\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
17:29:03 (3696): C:/Windows/system32/cmd.exe exited; CPU time 48420.171875
17:29:03 (3696): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 876023429 bytes.
Dumping objects ->
{3835279} normal block at 0x0000020A59AFD100, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835268} normal block at 0x0000020A59AFD090, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835257} normal block at 0x0000020A59AFD480, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835246} normal block at 0x0000020A57DC5620, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x0000020A57DC5540, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835204} normal block at 0x0000020A59B484A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x0000020A59B5F0C0, 102 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) : {3835190} normal block at 0x0000020A57DBDCA0, 8 bytes long.
 Data: <   Y    > 00 00 9D 59 0A 02 00 00 
{3834568} normal block at 0x0000020A59B5EEB0, 102 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 0x0000020A57DBDC50, 8 bytes long.
 Data: <&#192;&#244;&#218;W    > C0 F4 DA 57 0A 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000020A57DB0F30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000020A57DB1E40, 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 0x0000020A57DC6500, 16 bytes long.
 Data: <hk&#220;W            > 68 6B DC 57 0A 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000020A57DC5CE0, 16 bytes long.
 Data: <@k&#220;W            > 40 6B DC 57 0A 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020A57DC1260, 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 0x0000020A57DC65A0, 16 bytes long.
 Data: < k&#220;W            > 18 6B DC 57 0A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020A57DC5F60, 16 bytes long.
 Data: <&#240;j&#220;W            > F0 6A DC 57 0A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020A57DC5970, 16 bytes long.
 Data: <&#200;j&#220;W            > C8 6A DC 57 0A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020A57DC5920, 16 bytes long.
 Data: <&#160;j&#220;W            > A0 6A DC 57 0A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020A57DC55B0, 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 0x0000020A57DC66E0, 16 bytes long.
 Data: <  &#219;W            > 18 19 DB 57 0A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020A57DC1560, 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 0x0000020A57DC6690, 16 bytes long.
 Data: <&#240; &#219;W            > F0 18 DB 57 0A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020A57DC62D0, 16 bytes long.
 Data: <&#200; &#219;W            > C8 18 DB 57 0A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020A57DC64B0, 16 bytes long.
 Data: <&#160; &#219;W            > A0 18 DB 57 0A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020A57DC5A10, 16 bytes long.
 Data: <x &#219;W            > 78 18 DB 57 0A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020A57DC5C40, 16 bytes long.
 Data: <P &#219;W            > 50 18 DB 57 0A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020A57DC59C0, 16 bytes long.
 Data: <( &#219;W            > 28 18 DB 57 0A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020A57DC1500, 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 0x0000020A57DC5BF0, 16 bytes long.
 Data: <  &#219;W            > 00 18 DB 57 0A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020A57DB1800, 320 bytes long.
 Data: <&#240;[&#220;W      &#220;W    > F0 5B DC 57 0A 02 00 00 00 15 DC 57 0A 02 00 00 
{277} normal block at 0x0000020A57DC6460, 16 bytes long.
 Data: < j&#220;W            > 80 6A DC 57 0A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020A57DC5B50, 16 bytes long.
 Data: <Xj&#220;W            > 58 6A DC 57 0A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020A57DC1140, 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 0x0000020A57DC58D0, 16 bytes long.
 Data: <0j&#220;W            > 30 6A DC 57 0A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020A57DC0F60, 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 0x0000020A57DC5880, 16 bytes long.
 Data: <xi&#220;W            > 78 69 DC 57 0A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020A57DC5C90, 16 bytes long.
 Data: <Pi&#220;W            > 50 69 DC 57 0A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020A57DC5DD0, 16 bytes long.
 Data: <(i&#220;W            > 28 69 DC 57 0A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020A57DC67D0, 16 bytes long.
 Data: < i&#220;W            > 00 69 DC 57 0A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020A57DC6410, 16 bytes long.
 Data: <&#216;h&#220;W            > D8 68 DC 57 0A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020A57DC6550, 16 bytes long.
 Data: <&#176;h&#220;W            > B0 68 DC 57 0A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020A57DC5D30, 16 bytes long.
 Data: <pP&#220;W            > 70 50 DC 57 0A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020A57DC5070, 40 bytes long.
 Data: <0]&#220;W    &#160;&#132;&#180;Y    > 30 5D DC 57 0A 02 00 00 A0 84 B4 59 0A 02 00 00 
{263} normal block at 0x0000020A57DC6730, 16 bytes long.
 Data: < h&#220;W            > 90 68 DC 57 0A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020A57DC5E20, 16 bytes long.
 Data: <hh&#220;W            > 68 68 DC 57 0A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020A57DC1860, 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 0x0000020A57DC5AB0, 16 bytes long.
 Data: <@h&#220;W            > 40 68 DC 57 0A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020A57DC6840, 992 bytes long.
 Data: <&#176;Z&#220;W    ` &#220;W    > B0 5A DC 57 0A 02 00 00 60 18 DC 57 0A 02 00 00 
{95} normal block at 0x0000020A57DC0EA0, 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 0x0000020A57DBDF70, 16 bytes long.
 Data: < S&#220;W            > 10 53 DC 57 0A 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000020A57DC5310, 40 bytes long.
 Data: <p&#223;&#219;W    &#160; &#220;W    > 70 DF DB 57 0A 02 00 00 A0 0E DC 57 0A 02 00 00 
{72} normal block at 0x0000020A57DBD840, 16 bytes long.
 Data: < &#234;&#213;^&#247;           > 80 EA D5 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000020A57DBD7A0, 16 bytes long.
 Data: <@&#233;&#213;^&#247;           > 40 E9 D5 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000020A57DBD5C0, 16 bytes long.
 Data: <&#248;W&#210;^&#247;           > F8 57 D2 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020A57DBD570, 16 bytes long.
 Data: <&#216;W&#210;^&#247;           > D8 57 D2 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020A57DBD520, 16 bytes long.
 Data: <P &#210;^&#247;           > 50 04 D2 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020A57DBD430, 16 bytes long.
 Data: <0 &#210;^&#247;           > 30 04 D2 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020A57DBD340, 16 bytes long.
 Data: <&#224; &#210;^&#247;           > E0 02 D2 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020A57DBD390, 16 bytes long.
 Data: <  &#210;^&#247;           > 10 04 D2 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020A57DBDDE0, 16 bytes long.
 Data: <p &#210;^&#247;           > 70 04 D2 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020A57DBD3E0, 16 bytes long.
 Data: < &#192;&#208;^&#247;           > 18 C0 D0 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra