Task 38631404

Name JNK1_RE_A14_A05_r0_2-QUICO_ATM_GAFF2_NAGL_JNK1_RE-3-6-RND8180_1
Workunit 31580489
Created 25 Apr 2026, 22:26:03 UTC
Sent 25 Apr 2026, 22:26:10 UTC
Report deadline 30 Apr 2026, 22:26:10 UTC
Received 26 Apr 2026, 1:41:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652202
Run time 2 hours 30 min 50 sec
CPU time 2 hours 30 min 50 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 85,040.15 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 719.29 MB
Peak swap size 13.14 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
00:12:32 (236196): wrapper (7.9.26016): starting
00:12:32 (236196): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A05_0.pdb
QB_A14_A05_0.xml
QB_A14_A05.inpcrd
QB_A14_A05_input.yaml
QB_A14_A05.pdb
QB_A14_A05.prmtop
QB_A14_A05_sys.xml
run.bat
run.sh
00:12:33 (236196): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:12:33 (236196): 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\0\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\0\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
02:40:53 (236196): C:/Windows/system32/cmd.exe exited; CPU time 9050.265625
02:40:53 (236196): called boinc_finish(0)
0 bytes in 0 Free Blocks.
606 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: 144411873 bytes.
Dumping objects ->
{3835658} normal block at 0x000001D11893AE00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835647} normal block at 0x000001D116B36FB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835636} normal block at 0x000001D116B36D80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835625} normal block at 0x000001D116B36CA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835614} normal block at 0x000001D116B36BC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835583} normal block at 0x000001D118945CB0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835572} normal block at 0x000001D1189A5B70, 175 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) : {3835569} normal block at 0x000001D116B2D720, 8 bytes long.
 Data: <    &#209;   > 00 00 1E 17 D1 01 00 00 
{3834740} normal block at 0x000001D1189A53F0, 175 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 0x000001D116B2D270, 8 bytes long.
 Data: <`&#215;&#177; &#209;   > 60 D7 B1 16 D1 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001D116B21670, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001D116B22130, 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 0x000001D116B37D60, 16 bytes long.
 Data: < &#132;&#179; &#209;           > 18 84 B3 16 D1 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D116B37C70, 16 bytes long.
 Data: <&#240;&#131;&#179; &#209;           > F0 83 B3 16 D1 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D116B30E70, 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 0x000001D116B37B30, 16 bytes long.
 Data: <&#200;&#131;&#179; &#209;           > C8 83 B3 16 D1 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D116B38030, 16 bytes long.
 Data: <&#160;&#131;&#179; &#209;           > A0 83 B3 16 D1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D116B37400, 16 bytes long.
 Data: <x&#131;&#179; &#209;           > 78 83 B3 16 D1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D116B37630, 16 bytes long.
 Data: <P&#131;&#179; &#209;           > 50 83 B3 16 D1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D116B36D10, 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 0x000001D116B37360, 16 bytes long.
 Data: <&#184; &#179; &#209;           > B8 08 B3 16 D1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D116B31230, 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 0x000001D116B37310, 16 bytes long.
 Data: <  &#179; &#209;           > 90 08 B3 16 D1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D116B37FE0, 16 bytes long.
 Data: <h &#179; &#209;           > 68 08 B3 16 D1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D116B37F40, 16 bytes long.
 Data: <@ &#179; &#209;           > 40 08 B3 16 D1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D116B37C20, 16 bytes long.
 Data: <  &#179; &#209;           > 18 08 B3 16 D1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D116B372C0, 16 bytes long.
 Data: <&#240; &#179; &#209;           > F0 07 B3 16 D1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D116B37F90, 16 bytes long.
 Data: <&#200; &#179; &#209;           > C8 07 B3 16 D1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D116B309F0, 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 0x000001D116B37A40, 16 bytes long.
 Data: <&#160; &#179; &#209;           > A0 07 B3 16 D1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D116B307A0, 320 bytes long.
 Data: <@z&#179; &#209;   &#240;	&#179; &#209;   > 40 7A B3 16 D1 01 00 00 F0 09 B3 16 D1 01 00 00 
{277} normal block at 0x000001D116B371D0, 16 bytes long.
 Data: <0&#131;&#179; &#209;           > 30 83 B3 16 D1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D116B374A0, 16 bytes long.
 Data: < &#131;&#179; &#209;           > 08 83 B3 16 D1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D116B30FF0, 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 0x000001D116B37BD0, 16 bytes long.
 Data: <&#224;&#130;&#179; &#209;           > E0 82 B3 16 D1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D116B31530, 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 0x000001D116B373B0, 16 bytes long.
 Data: <(&#130;&#179; &#209;           > 28 82 B3 16 D1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D116B37DB0, 16 bytes long.
 Data: < &#130;&#179; &#209;           > 00 82 B3 16 D1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D116B37590, 16 bytes long.
 Data: <&#216; &#179; &#209;           > D8 81 B3 16 D1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D116B37A90, 16 bytes long.
 Data: <&#176; &#179; &#209;           > B0 81 B3 16 D1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D116B375E0, 16 bytes long.
 Data: <  &#179; &#209;           > 88 81 B3 16 D1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D116B37D10, 16 bytes long.
 Data: <` &#179; &#209;           > 60 81 B3 16 D1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D116B377C0, 16 bytes long.
 Data: < j&#179; &#209;           > 00 6A B3 16 D1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D116B36A00, 40 bytes long.
 Data: <&#192;w&#179; &#209;   &#176;\&#148; &#209;   > C0 77 B3 16 D1 01 00 00 B0 5C 94 18 D1 01 00 00 
{263} normal block at 0x000001D116B37220, 16 bytes long.
 Data: <@ &#179; &#209;           > 40 81 B3 16 D1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D116B37770, 16 bytes long.
 Data: <  &#179; &#209;           > 18 81 B3 16 D1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D116B31110, 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 0x000001D116B37EF0, 16 bytes long.
 Data: <&#240; &#179; &#209;           > F0 80 B3 16 D1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D116B380F0, 992 bytes long.
 Data: <&#240;~&#179; &#209;     &#179; &#209;   > F0 7E B3 16 D1 01 00 00 10 11 B3 16 D1 01 00 00 
{95} normal block at 0x000001D116B312F0, 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 0x000001D116B2DEF0, 16 bytes long.
 Data: <p&#193;&#177; &#209;           > 70 C1 B1 16 D1 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001D116B1C170, 40 bytes long.
 Data: <&#240;&#222;&#178; &#209;   &#240; &#179; &#209;   > F0 DE B2 16 D1 01 00 00 F0 12 B3 16 D1 01 00 00 
{72} normal block at 0x000001D116B2D220, 16 bytes long.
 Data: < &#234;&#211;&#190;&#246;           > 80 EA D3 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001D116B2D1D0, 16 bytes long.
 Data: <@&#233;&#211;&#190;&#246;           > 40 E9 D3 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D116B2D310, 16 bytes long.
 Data: <&#248;W&#208;&#190;&#246;           > F8 57 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D116B2D5E0, 16 bytes long.
 Data: <&#216;W&#208;&#190;&#246;           > D8 57 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D116B2D180, 16 bytes long.
 Data: <P &#208;&#190;&#246;           > 50 04 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D116B2D2C0, 16 bytes long.
 Data: <0 &#208;&#190;&#246;           > 30 04 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D116B2D3B0, 16 bytes long.
 Data: <&#224; &#208;&#190;&#246;           > E0 02 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D116B2D090, 16 bytes long.
 Data: <  &#208;&#190;&#246;           > 10 04 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D116B2DF90, 16 bytes long.
 Data: <p &#208;&#190;&#246;           > 70 04 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D116B2DF40, 16 bytes long.
 Data: < &#192;&#206;&#190;&#246;           > 18 C0 CE BE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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