Task 38611419

Name JNK1_A14_A21_r0_1-QUICO_ATM_GAFF2_NAGL_JNK1-4-6-RND5616_0
Workunit 31564161
Created 15 Apr 2026, 19:19:51 UTC
Sent 15 Apr 2026, 19:20:08 UTC
Report deadline 20 Apr 2026, 19:20:08 UTC
Received 16 Apr 2026, 9:10:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651345
Run time 6 hours 28 min 20 sec
CPU time 5 hours 55 min 6 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 671.16 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>
21:20:10 (17000): wrapper (7.9.26016): starting
21:20:10 (17000): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A21_0.pdb
QB_A14_A21_0.xml
QB_A14_A21.inpcrd
QB_A14_A21_input.yaml
QB_A14_A21.pdb
QB_A14_A21.prmtop
QB_A14_A21_sys.xml
run.bat
run.sh
21:20:11 (17000): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:20:11 (17000): 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
03:47:46 (17000): C:/Windows/system32/cmd.exe exited; CPU time 21306.203125
03:47:46 (17000): 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: 279674265 bytes.
Dumping objects ->
{3835564} normal block at 0x000001B93EC31BD0, 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 0x000001B93EC31B60, 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 0x000001B93EC31EE0, 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 0x000001B93EC31E70, 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 0x000001B93EC31E00, 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 0x000001B93ED24E40, 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 0x000001B93CF0DC40, 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 0x000001B93CF1D890, 8 bytes long.
 Data: <  D=&#185;   > 00 00 44 3D B9 01 00 00 
{3834699} normal block at 0x000001B93CF0DEF0, 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 0x000001B93CF1CDF0, 8 bytes long.
 Data: < &#212;&#240;<&#185;   > 20 D4 F0 3C B9 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001B93CF11380, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B93CF11660, 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 0x000001B93CF24A10, 16 bytes long.
 Data: < \&#242;<&#185;           > 98 5C F2 3C B9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B93CF24C40, 16 bytes long.
 Data: <p\&#242;<&#185;           > 70 5C F2 3C B9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B93CF20750, 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 0x000001B93CF24BA0, 16 bytes long.
 Data: <H\&#242;<&#185;           > 48 5C F2 3C B9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B93CF24920, 16 bytes long.
 Data: < \&#242;<&#185;           > 20 5C F2 3C B9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B93CF25320, 16 bytes long.
 Data: <&#248;[&#242;<&#185;           > F8 5B F2 3C B9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B93CF254B0, 16 bytes long.
 Data: <&#208;[&#242;<&#185;           > D0 5B F2 3C B9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B93CF0C3C0, 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 0x000001B93CF24740, 16 bytes long.
 Data: <X &#242;<&#185;           > 58 01 F2 3C B9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B93CF202D0, 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 0x000001B93CF25230, 16 bytes long.
 Data: <0 &#242;<&#185;           > 30 01 F2 3C B9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B93CF24B50, 16 bytes long.
 Data: <  &#242;<&#185;           > 08 01 F2 3C B9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B93CF25050, 16 bytes long.
 Data: <&#224; &#242;<&#185;           > E0 00 F2 3C B9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B93CF24C90, 16 bytes long.
 Data: <&#184; &#242;<&#185;           > B8 00 F2 3C B9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B93CF24F60, 16 bytes long.
 Data: <  &#242;<&#185;           > 90 00 F2 3C B9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B93CF25370, 16 bytes long.
 Data: <h &#242;<&#185;           > 68 00 F2 3C B9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B93CF20210, 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 0x000001B93CF24AB0, 16 bytes long.
 Data: <@ &#242;<&#185;           > 40 00 F2 3C B9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B93CF20040, 320 bytes long.
 Data: <&#176;J&#242;<&#185;     &#242;<&#185;   > B0 4A F2 3C B9 01 00 00 10 02 F2 3C B9 01 00 00 
{271} normal block at 0x000001B93CF25190, 16 bytes long.
 Data: <&#176;[&#242;<&#185;           > B0 5B F2 3C B9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B93CF24FB0, 16 bytes long.
 Data: < [&#242;<&#185;           > 88 5B F2 3C B9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B93CF20F30, 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 0x000001B93CF24790, 16 bytes long.
 Data: <`[&#242;<&#185;           > 60 5B F2 3C B9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B93CF20C30, 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 0x000001B93CF25410, 16 bytes long.
 Data: <&#168;Z&#242;<&#185;           > A8 5A F2 3C B9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B93CF246F0, 16 bytes long.
 Data: < Z&#242;<&#185;           > 80 5A F2 3C B9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B93CF24600, 16 bytes long.
 Data: <XZ&#242;<&#185;           > 58 5A F2 3C B9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B93CF25000, 16 bytes long.
 Data: <0Z&#242;<&#185;           > 30 5A F2 3C B9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B93CF24CE0, 16 bytes long.
 Data: < Z&#242;<&#185;           > 08 5A F2 3C B9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B93CF24E70, 16 bytes long.
 Data: <&#224;Y&#242;<&#185;           > E0 59 F2 3C B9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B93CF250F0, 16 bytes long.
 Data: <p&#224;&#240;<&#185;           > 70 E0 F0 3C B9 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B93CF0E070, 40 bytes long.
 Data: <&#240;P&#242;<&#185;   @N&#210;>&#185;   > F0 50 F2 3C B9 01 00 00 40 4E D2 3E B9 01 00 00 
{257} normal block at 0x000001B93CF24BF0, 16 bytes long.
 Data: <&#192;Y&#242;<&#185;           > C0 59 F2 3C B9 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001B93CF24830, 16 bytes long.
 Data: < Y&#242;<&#185;           > 98 59 F2 3C B9 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001B93CF205D0, 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 0x000001B93CF24650, 16 bytes long.
 Data: <pY&#242;<&#185;           > 70 59 F2 3C B9 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001B93CF25970, 992 bytes long.
 Data: <PF&#242;<&#185;   &#208; &#242;<&#185;   > 50 46 F2 3C B9 01 00 00 D0 05 F2 3C B9 01 00 00 
{89} normal block at 0x000001B93CF20630, 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 0x000001B93CF1CD50, 16 bytes long.
 Data: <&#208;&#173;&#240;<&#185;           > D0 AD F0 3C B9 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001B93CF0ADD0, 40 bytes long.
 Data: <P&#205;&#241;<&#185;   0 &#242;<&#185;   > 50 CD F1 3C B9 01 00 00 30 06 F2 3C B9 01 00 00 
{66} normal block at 0x000001B93CF1D7F0, 16 bytes long.
 Data: < &#234;8 &#246;           > 80 EA 38 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B93CF1D6B0, 16 bytes long.
 Data: <@&#233;8 &#246;           > 40 E9 38 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B93CF1D610, 16 bytes long.
 Data: <&#248;W5 &#246;           > F8 57 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B93CF1DC00, 16 bytes long.
 Data: <&#216;W5 &#246;           > D8 57 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B93CF1D750, 16 bytes long.
 Data: <P 5 &#246;           > 50 04 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B93CF1D020, 16 bytes long.
 Data: <0 5 &#246;           > 30 04 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B93CF1D2A0, 16 bytes long.
 Data: <&#224; 5 &#246;           > E0 02 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001B93CF1DCA0, 16 bytes long.
 Data: <  5 &#246;           > 10 04 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001B93CF1D2F0, 16 bytes long.
 Data: <p 5 &#246;           > 70 04 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001B93CF1D5C0, 16 bytes long.
 Data: < &#192;3 &#246;           > 18 C0 33 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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