Task 38640369

Name JNK1_RE_A15_A20_r0_4-QUICO_ATM_GAFF2_NAGL_JNK1_RE-5-6-RND3432_0
Workunit 31587745
Created 1 May 2026, 12:49:45 UTC
Sent 1 May 2026, 12:49:48 UTC
Report deadline 6 May 2026, 12:49:48 UTC
Received 2 May 2026, 11:50:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638317
Run time 3 hours 38 min 16 sec
CPU time 3 hours 38 min 16 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 45,026.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 795.98 MB
Peak swap size 10.09 GB
Peak disk usage 3.09 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
17:17:36 (10012): wrapper (7.9.26016): starting
17:17:36 (10012): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A20_0.pdb
QB_A15_A20_0.xml
QB_A15_A20.inpcrd
QB_A15_A20_input.yaml
QB_A15_A20.pdb
QB_A15_A20.prmtop
QB_A15_A20_sys.xml
run.bat
run.sh
17:17:37 (10012): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:17:37 (10012): 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
20:49:07 (10012): C:/Windows/system32/cmd.exe exited; CPU time 13096.812500
20:49:07 (10012): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 248203429 bytes.
Dumping objects ->
{3835557} normal block at 0x000001D526D44620, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835546} normal block at 0x000001D526D445B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835535} normal block at 0x000001D526D443F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835524} normal block at 0x000001D526D44AF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835513} normal block at 0x000001D526D44A10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835482} normal block at 0x000001D528C98510, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835471} normal block at 0x000001D526D9C9B0, 141 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) : {3835468} normal block at 0x000001D526D3D830, 8 bytes long.
 Data: <  &#201;&&#213;   > 00 00 C9 26 D5 01 00 00 
{3834748} normal block at 0x000001D526D9CF60, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834049} normal block at 0x000001D526D3CED0, 8 bytes long.
 Data: < &#218;&#210;&&#213;   > 10 DA D2 26 D5 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001D526D322A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D526D2E6F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001D526D45EB0, 16 bytes long.
 Data: < b&#212;&&#213;           > E8 62 D4 26 D5 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D526D45500, 16 bytes long.
 Data: <&#192;b&#212;&&#213;           > C0 62 D4 26 D5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D526D40990, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001D526D456E0, 16 bytes long.
 Data: < b&#212;&&#213;           > 98 62 D4 26 D5 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D526D45BE0, 16 bytes long.
 Data: <pb&#212;&&#213;           > 70 62 D4 26 D5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D526D45D20, 16 bytes long.
 Data: <Hb&#212;&&#213;           > 48 62 D4 26 D5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D526D454B0, 16 bytes long.
 Data: < b&#212;&&#213;           > 20 62 D4 26 D5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D526D44700, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001D526D45460, 16 bytes long.
 Data: <&#216;&#179;&#210;&&#213;           > D8 B3 D2 26 D5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D526D41110, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001D526D452D0, 16 bytes long.
 Data: <&#176;&#179;&#210;&&#213;           > B0 B3 D2 26 D5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D526D45140, 16 bytes long.
 Data: < &#179;&#210;&&#213;           > 88 B3 D2 26 D5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D526D45DC0, 16 bytes long.
 Data: <`&#179;&#210;&&#213;           > 60 B3 D2 26 D5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D526D45230, 16 bytes long.
 Data: <8&#179;&#210;&&#213;           > 38 B3 D2 26 D5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D526D45F00, 16 bytes long.
 Data: < &#179;&#210;&&#213;           > 10 B3 D2 26 D5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D526D45F50, 16 bytes long.
 Data: < &#178;&#210;&&#213;           > E8 B2 D2 26 D5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D526D40AB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001D526D45050, 16 bytes long.
 Data: <&#192;&#178;&#210;&&#213;           > C0 B2 D2 26 D5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D526D2B2C0, 320 bytes long.
 Data: <PP&#212;&&#213;   &#176; &#212;&&#213;   > 50 50 D4 26 D5 01 00 00 B0 0A D4 26 D5 01 00 00 
{274} normal block at 0x000001D526D453C0, 16 bytes long.
 Data: < b&#212;&&#213;           > 00 62 D4 26 D5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D526D45960, 16 bytes long.
 Data: <&#216;a&#212;&&#213;           > D8 61 D4 26 D5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D526D410B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001D526D450F0, 16 bytes long.
 Data: <&#176;a&#212;&&#213;           > B0 61 D4 26 D5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D526D406F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001D526D45690, 16 bytes long.
 Data: < `&#212;&&#213;           > F8 60 D4 26 D5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D526D45370, 16 bytes long.
 Data: <&#208;`&#212;&&#213;           > D0 60 D4 26 D5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D526D45AA0, 16 bytes long.
 Data: <&#168;`&#212;&&#213;           > A8 60 D4 26 D5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D526D455A0, 16 bytes long.
 Data: < `&#212;&&#213;           > 80 60 D4 26 D5 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D526D45000, 16 bytes long.
 Data: <X`&#212;&&#213;           > 58 60 D4 26 D5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D526D45D70, 16 bytes long.
 Data: <0`&#212;&&#213;           > 30 60 D4 26 D5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D526D45550, 16 bytes long.
 Data: <0I&#212;&&#213;           > 30 49 D4 26 D5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D526D44930, 40 bytes long.
 Data: <PU&#212;&&#213;     &#201;(&#213;   > 50 55 D4 26 D5 01 00 00 10 85 C9 28 D5 01 00 00 
{260} normal block at 0x000001D526D45820, 16 bytes long.
 Data: < `&#212;&&#213;           > 10 60 D4 26 D5 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D526D45B90, 16 bytes long.
 Data: < _&#212;&&#213;           > E8 5F D4 26 D5 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D526D405D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001D526D45E60, 16 bytes long.
 Data: <&#192;_&#212;&&#213;           > C0 5F D4 26 D5 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D526D45FC0, 992 bytes long.
 Data: <`^&#212;&&#213;   &#208; &#212;&&#213;   > 60 5E D4 26 D5 01 00 00 D0 05 D4 26 D5 01 00 00 
{92} normal block at 0x000001D526D40870, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001D526D3D100, 16 bytes long.
 Data: <@&#197;&#210;&&#213;           > 40 C5 D2 26 D5 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001D526D2C540, 40 bytes long.
 Data: < &#209;&#211;&&#213;   p &#212;&&#213;   > 00 D1 D3 26 D5 01 00 00 70 08 D4 26 D5 01 00 00 
{67} normal block at 0x000001D526D3CCF0, 16 bytes long.
 Data: <  F             > 80 EA 46 EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D526D3D6F0, 16 bytes long.
 Data: <@ F             > 40 E9 46 EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D526D3D740, 16 bytes long.
 Data: < WC             > F8 57 43 EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D526D3DA60, 16 bytes long.
 Data: <&#216;WC             > D8 57 43 EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D526D3D970, 16 bytes long.
 Data: <P C             > 50 04 43 EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D526D3D6A0, 16 bytes long.
 Data: <0 C             > 30 04 43 EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D526D3D060, 16 bytes long.
 Data: <  C             > E0 02 43 EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D526D3D1F0, 16 bytes long.
 Data: <  C             > 10 04 43 EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D526D3D790, 16 bytes long.
 Data: <p C             > 70 04 43 EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D526D3D010, 16 bytes long.
 Data: < &#192;A             > 18 C0 41 EC F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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