Task 38582180

Name JNK1_A34_A12_r1_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-2-5-RND7479_0
Workunit 31546534
Created 12 Dec 2025, 22:47:49 UTC
Sent 12 Dec 2025, 22:47:54 UTC
Report deadline 17 Dec 2025, 22:47:54 UTC
Received 13 Dec 2025, 18:45:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642631
Run time 19 hours 5 min 13 sec
CPU time 19 hours 5 min 13 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,239.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 637.52 MB
Peak swap size 6.71 GB
Peak disk usage 4.16 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
17:51:54 (5772): wrapper (7.9.26016): starting
17:51:54 (5772): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_equil.pdb
QB_A34_A12.inpcrd
QB_A34_A12_input.yaml
QB_A34_A12_mdlambda.pdb
QB_A34_A12_min.pdb
QB_A34_A12_npt.pdb
QB_A34_A12_out_merged_nowater.pdb
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
QB_A34_A12_therm.pdb
run.bat
run.sh
17:51:57 (5772): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:51:58 (5772): 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\15\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\15\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
12:52:18 (5772): C:/Windows/system32/cmd.exe exited; CPU time 68713.515625
12:52:18 (5772): 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: 927595217 bytes.
Dumping objects ->
{3835271} normal block at 0x000001B507BA6460, 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 0x000001B507BA5970, 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 0x000001B507BA5CF0, 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 0x000001B507BA5890, 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 0x000001B507BA5C80, 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 0x000001B5097AD790, 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 0x000001B50980F2F0, 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) : {3835182} normal block at 0x000001B507B763C0, 8 bytes long.
 Data: <  &#177; &#181;   > 00 00 B1 07 B5 01 00 00 
{3834557} normal block at 0x000001B50980F030, 102 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 0x000001B507B75D80, 8 bytes long.
 Data: <&#160;&#240;&#140;	&#181;   > A0 F0 8C 09 B5 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001B507B810B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B507B65CB0, 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 0x000001B507B82050, 16 bytes long.
 Data: < 4&#184; &#181;           > 98 34 B8 07 B5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B507B820F0, 16 bytes long.
 Data: <p4&#184; &#181;           > 70 34 B8 07 B5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B507B77610, 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 0x000001B507B829B0, 16 bytes long.
 Data: <H4&#184; &#181;           > 48 34 B8 07 B5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B507B825F0, 16 bytes long.
 Data: < 4&#184; &#181;           > 20 34 B8 07 B5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B507B82960, 16 bytes long.
 Data: <&#248;3&#184; &#181;           > F8 33 B8 07 B5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B507B82870, 16 bytes long.
 Data: <&#208;3&#184; &#181;           > D0 33 B8 07 B5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B507B7BAA0, 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 0x000001B507B825A0, 16 bytes long.
 Data: <H\&#182; &#181;           > 48 5C B6 07 B5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B507B775B0, 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 0x000001B507B82550, 16 bytes long.
 Data: < \&#182; &#181;           > 20 5C B6 07 B5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B507B82730, 16 bytes long.
 Data: <&#248;[&#182; &#181;           > F8 5B B6 07 B5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B507B82D70, 16 bytes long.
 Data: <&#208;[&#182; &#181;           > D0 5B B6 07 B5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B507B821E0, 16 bytes long.
 Data: <&#168;[&#182; &#181;           > A8 5B B6 07 B5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B507B82D20, 16 bytes long.
 Data: < [&#182; &#181;           > 80 5B B6 07 B5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B507B82BE0, 16 bytes long.
 Data: <X[&#182; &#181;           > 58 5B B6 07 B5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B507B770D0, 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 0x000001B507B828C0, 16 bytes long.
 Data: <0[&#182; &#181;           > 30 5B B6 07 B5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B507B65B30, 320 bytes long.
 Data: <&#192;(&#184; &#181;   &#208;p&#183; &#181;   > C0 28 B8 07 B5 01 00 00 D0 70 B7 07 B5 01 00 00 
{270} normal block at 0x000001B507B82320, 16 bytes long.
 Data: <&#176;3&#184; &#181;           > B0 33 B8 07 B5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B507B82CD0, 16 bytes long.
 Data: < 3&#184; &#181;           > 88 33 B8 07 B5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B507B76AD0, 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 0x000001B507B824B0, 16 bytes long.
 Data: <`3&#184; &#181;           > 60 33 B8 07 B5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B507B76B30, 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 0x000001B507B82460, 16 bytes long.
 Data: <&#168;2&#184; &#181;           > A8 32 B8 07 B5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B507B82F00, 16 bytes long.
 Data: < 2&#184; &#181;           > 80 32 B8 07 B5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B507B82370, 16 bytes long.
 Data: <X2&#184; &#181;           > 58 32 B8 07 B5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B507B820A0, 16 bytes long.
 Data: <02&#184; &#181;           > 30 32 B8 07 B5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B507B82280, 16 bytes long.
 Data: < 2&#184; &#181;           > 08 32 B8 07 B5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B507B82F50, 16 bytes long.
 Data: <&#224;1&#184; &#181;           > E0 31 B8 07 B5 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B507B82640, 16 bytes long.
 Data: <&#176;&#189;&#183; &#181;           > B0 BD B7 07 B5 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B507B7BDB0, 40 bytes long.
 Data: <@&&#184; &#181;    &#215;z	&#181;   > 40 26 B8 07 B5 01 00 00 90 D7 7A 09 B5 01 00 00 
{256} normal block at 0x000001B507B82500, 16 bytes long.
 Data: <&#192;1&#184; &#181;           > C0 31 B8 07 B5 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001B507B82B90, 16 bytes long.
 Data: < 1&#184; &#181;           > 98 31 B8 07 B5 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001B507B77370, 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 0x000001B507B82780, 16 bytes long.
 Data: <p1&#184; &#181;           > 70 31 B8 07 B5 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001B507B83170, 992 bytes long.
 Data: < '&#184; &#181;   ps&#183; &#181;   > 80 27 B8 07 B5 01 00 00 70 73 B7 07 B5 01 00 00 
{88} normal block at 0x000001B507B76EF0, 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 0x000001B507B760F0, 16 bytes long.
 Data: <0&#186;&#183; &#181;           > 30 BA B7 07 B5 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001B507B7BA30, 40 bytes long.
 Data: <&#240;`&#183; &#181;   &#240;n&#183; &#181;   > F0 60 B7 07 B5 01 00 00 F0 6E B7 07 B5 01 00 00 
{65} normal block at 0x000001B507B75D30, 16 bytes long.
 Data: < &#234;&#198;&#130;&#246;           > 80 EA C6 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B507B75EC0, 16 bytes long.
 Data: <@&#233;&#198;&#130;&#246;           > 40 E9 C6 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B507B766E0, 16 bytes long.
 Data: <&#248;W&#195;&#130;&#246;           > F8 57 C3 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B507B76730, 16 bytes long.
 Data: <&#216;W&#195;&#130;&#246;           > D8 57 C3 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B507B76320, 16 bytes long.
 Data: <P &#195;&#130;&#246;           > 50 04 C3 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B507B762D0, 16 bytes long.
 Data: <0 &#195;&#130;&#246;           > 30 04 C3 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001B507B75B00, 16 bytes long.
 Data: <&#224; &#195;&#130;&#246;           > E0 02 C3 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001B507B757E0, 16 bytes long.
 Data: <  &#195;&#130;&#246;           > 10 04 C3 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001B507B76230, 16 bytes long.
 Data: <p &#195;&#130;&#246;           > 70 04 C3 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001B507B75CE0, 16 bytes long.
 Data: < &#192;&#193;&#130;&#246;           > 18 C0 C1 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra