Task 38642683

Name JNK1_RE_A15_A14_r0_4-QUICO_ATM_OpenFF23_NAGL_JNK1_RE-4-6-RND9917_0
Workunit 31589356
Created 6 May 2026, 18:27:49 UTC
Sent 6 May 2026, 18:27:57 UTC
Report deadline 11 May 2026, 18:27:57 UTC
Received 7 May 2026, 8:00:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638757
Run time 13 hours 31 min 11 sec
CPU time 13 hours 30 min 31 sec
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 715.48 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>
14:29:51 (3208): wrapper (7.9.26016): starting
14:29:51 (3208): 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
14:29:54 (3208): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:29:54 (3208): 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
03:59:56 (3208): C:/Windows/system32/cmd.exe exited; CPU time 48631.500000
03:59:56 (3208): 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: 879215641 bytes.
Dumping objects ->
{3835279} normal block at 0x000001FC42AEE580, 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 0x000001FC42AEEC10, 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 0x000001FC42AEF000, 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 0x000001FC40D85C10, 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 0x000001FC40D85B30, 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 0x000001FC42B3D210, 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 0x000001FC42B4F320, 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 0x000001FC40D7E770, 8 bytes long.
 Data: <  &#213;@&#252;   > 00 00 D5 40 FC 01 00 00 
{3834568} normal block at 0x000001FC42B4F530, 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 0x000001FC40D7DE60, 8 bytes long.
 Data: <&#224;&#234;&#229;@&#252;   > E0 EA E5 40 FC 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001FC40D71410, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001FC40D725C0, 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 0x000001FC40D86A50, 16 bytes long.
 Data: <hw&#216;@&#252;           > 68 77 D8 40 FC 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001FC40D86DC0, 16 bytes long.
 Data: <@w&#216;@&#252;           > 40 77 D8 40 FC 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FC40D81FC0, 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 0x000001FC40D86690, 16 bytes long.
 Data: < w&#216;@&#252;           > 18 77 D8 40 FC 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FC40D86E10, 16 bytes long.
 Data: <&#240;v&#216;@&#252;           > F0 76 D8 40 FC 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FC40D865A0, 16 bytes long.
 Data: <&#200;v&#216;@&#252;           > C8 76 D8 40 FC 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FC40D86730, 16 bytes long.
 Data: <&#160;v&#216;@&#252;           > A0 76 D8 40 FC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FC40D86150, 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 0x000001FC40D86960, 16 bytes long.
 Data: <h &#216;@&#252;           > 68 15 D8 40 FC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FC40D820E0, 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 0x000001FC40D86910, 16 bytes long.
 Data: <@ &#216;@&#252;           > 40 15 D8 40 FC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FC40D86D20, 16 bytes long.
 Data: <  &#216;@&#252;           > 18 15 D8 40 FC 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FC40D86AF0, 16 bytes long.
 Data: <&#240; &#216;@&#252;           > F0 14 D8 40 FC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FC40D86B90, 16 bytes long.
 Data: <&#200; &#216;@&#252;           > C8 14 D8 40 FC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FC40D862D0, 16 bytes long.
 Data: <&#160; &#216;@&#252;           > A0 14 D8 40 FC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FC40D86FF0, 16 bytes long.
 Data: <x &#216;@&#252;           > 78 14 D8 40 FC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FC40D82560, 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 0x000001FC40D86EB0, 16 bytes long.
 Data: <P &#216;@&#252;           > 50 14 D8 40 FC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FC40D81450, 320 bytes long.
 Data: <&#176;n&#216;@&#252;   `%&#216;@&#252;   > B0 6E D8 40 FC 01 00 00 60 25 D8 40 FC 01 00 00 
{277} normal block at 0x000001FC40D864B0, 16 bytes long.
 Data: < v&#216;@&#252;           > 80 76 D8 40 FC 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FC40D86460, 16 bytes long.
 Data: <Xv&#216;@&#252;           > 58 76 D8 40 FC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FC40D81A80, 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 0x000001FC40D87090, 16 bytes long.
 Data: <0v&#216;@&#252;           > 30 76 D8 40 FC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FC40D82620, 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 0x000001FC40D86500, 16 bytes long.
 Data: <xu&#216;@&#252;           > 78 75 D8 40 FC 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FC40D866E0, 16 bytes long.
 Data: <Pu&#216;@&#252;           > 50 75 D8 40 FC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FC40D86F50, 16 bytes long.
 Data: <(u&#216;@&#252;           > 28 75 D8 40 FC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FC40D86D70, 16 bytes long.
 Data: < u&#216;@&#252;           > 00 75 D8 40 FC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FC40D86CD0, 16 bytes long.
 Data: <&#216;t&#216;@&#252;           > D8 74 D8 40 FC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FC40D86FA0, 16 bytes long.
 Data: <&#176;t&#216;@&#252;           > B0 74 D8 40 FC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FC40D86C80, 16 bytes long.
 Data: < `&#216;@&#252;           > 00 60 D8 40 FC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FC40D86000, 40 bytes long.
 Data: < l&#216;@&#252;    &#210;&#179;B&#252;   > 80 6C D8 40 FC 01 00 00 10 D2 B3 42 FC 01 00 00 
{263} normal block at 0x000001FC40D86550, 16 bytes long.
 Data: < t&#216;@&#252;           > 90 74 D8 40 FC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FC40D86640, 16 bytes long.
 Data: <ht&#216;@&#252;           > 68 74 D8 40 FC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FC40D81CC0, 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 0x000001FC40D87220, 16 bytes long.
 Data: <@t&#216;@&#252;           > 40 74 D8 40 FC 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FC40D87440, 992 bytes long.
 Data: < r&#216;@&#252;   &#192; &#216;@&#252;   > 20 72 D8 40 FC 01 00 00 C0 1C D8 40 FC 01 00 00 
{95} normal block at 0x000001FC40D82200, 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 0x000001FC40D7DE10, 16 bytes long.
 Data: < \&#216;@&#252;           > 80 5C D8 40 FC 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001FC40D85C80, 40 bytes long.
 Data: < &#222;&#215;@&#252;    "&#216;@&#252;   > 10 DE D7 40 FC 01 00 00 00 22 D8 40 FC 01 00 00 
{72} normal block at 0x000001FC40D7E9A0, 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 0x000001FC40D7DFF0, 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 0x000001FC40D7DF50, 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 0x000001FC40D7E130, 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 0x000001FC40D7EB30, 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 0x000001FC40D7DD70, 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 0x000001FC40D7DFA0, 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 0x000001FC40D7E180, 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 0x000001FC40D7E9F0, 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 0x000001FC40D7E810, 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>
]]>


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