Task 38598894

Name JNK1_A18_A12_r0_5-QUICO_ATM_GAFF2_NAGL_JNK1-1-6-RND6216_0
Workunit 31553927
Created 8 Apr 2026, 13:09:00 UTC
Sent 8 Apr 2026, 13:09:06 UTC
Report deadline 13 Apr 2026, 13:09:06 UTC
Received 8 Apr 2026, 22:19:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 550955
Run time 4 hours 45 min 47 sec
CPU time 4 hours 36 min 1 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,247.06 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 727.93 MB
Peak swap size 9.92 GB
Peak disk usage 3.09 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:33:18 (14740): wrapper (7.9.26016): starting
19:33:18 (14740): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A12_0.pdb
QB_A18_A12_0.xml
QB_A18_A12.inpcrd
QB_A18_A12_input.yaml
QB_A18_A12.pdb
QB_A18_A12.prmtop
QB_A18_A12_sys.xml
run.bat
run.sh
19:33:19 (14740): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:33:19 (14740): 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
00:18:12 (14740): C:/Windows/system32/cmd.exe exited; CPU time 16561.203125
00:18:12 (14740): 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: 211769601 bytes.
Dumping objects ->
{3835256} normal block at 0x000001F2C42AC9D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835245} normal block at 0x000001F2C24F0280, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x000001F2C24F07C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835223} normal block at 0x000001F2C24F0670, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x000001F2C24F0590, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835181} normal block at 0x000001F2C42F72D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835170} normal block at 0x000001F2C420E990, 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) : {3835167} normal block at 0x000001F2C24EDB10, 8 bytes long.
 Data: <  K&#194;&#242;   > 00 00 4B C2 F2 01 00 00 
{3834562} normal block at 0x000001F2C24DE440, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001F2C24ED840, 8 bytes long.
 Data: <&#160;L5&#196;&#242;   > A0 4C 35 C4 F2 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001F2C24E0F10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F2C24E1970, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001F2C24F5830, 16 bytes long.
 Data: < fO&#194;&#242;           > 18 66 4F C2 F2 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F2C24F5CE0, 16 bytes long.
 Data: <&#240;eO&#194;&#242;           > F0 65 4F C2 F2 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F2C24F0D40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001F2C24F57E0, 16 bytes long.
 Data: <&#200;eO&#194;&#242;           > C8 65 4F C2 F2 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F2C24F54C0, 16 bytes long.
 Data: <&#160;eO&#194;&#242;           > A0 65 4F C2 F2 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F2C24F5790, 16 bytes long.
 Data: <xeO&#194;&#242;           > 78 65 4F C2 F2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F2C24F5C90, 16 bytes long.
 Data: <PeO&#194;&#242;           > 50 65 4F C2 F2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F2C24F03D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001F2C24F56F0, 16 bytes long.
 Data: <&#184;&#242;M&#194;&#242;           > B8 F2 4D C2 F2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F2C24F0FE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001F2C24F6230, 16 bytes long.
 Data: < &#242;M&#194;&#242;           > 90 F2 4D C2 F2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F2C24F5DD0, 16 bytes long.
 Data: <h&#242;M&#194;&#242;           > 68 F2 4D C2 F2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F2C24F5C40, 16 bytes long.
 Data: <@&#242;M&#194;&#242;           > 40 F2 4D C2 F2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F2C24F5B50, 16 bytes long.
 Data: < &#242;M&#194;&#242;           > 18 F2 4D C2 F2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F2C24F6190, 16 bytes long.
 Data: <&#240;&#241;M&#194;&#242;           > F0 F1 4D C2 F2 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F2C24F55B0, 16 bytes long.
 Data: <&#200;&#241;M&#194;&#242;           > C8 F1 4D C2 F2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F2C24F1760, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001F2C24F5D30, 16 bytes long.
 Data: <&#160;&#241;M&#194;&#242;           > A0 F1 4D C2 F2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F2C24DF1A0, 320 bytes long.
 Data: <0]O&#194;&#242;   ` O&#194;&#242;   > 30 5D 4F C2 F2 01 00 00 60 17 4F C2 F2 01 00 00 
{273} normal block at 0x000001F2C24F5BF0, 16 bytes long.
 Data: <0eO&#194;&#242;           > 30 65 4F C2 F2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F2C24F5F10, 16 bytes long.
 Data: < eO&#194;&#242;           > 08 65 4F C2 F2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F2C24F1400, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001F2C24F5B00, 16 bytes long.
 Data: <&#224;dO&#194;&#242;           > E0 64 4F C2 F2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F2C24F15E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001F2C24F60F0, 16 bytes long.
 Data: <(dO&#194;&#242;           > 28 64 4F C2 F2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F2C24F5AB0, 16 bytes long.
 Data: < dO&#194;&#242;           > 00 64 4F C2 F2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F2C24F5A10, 16 bytes long.
 Data: <&#216;cO&#194;&#242;           > D8 63 4F C2 F2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F2C24F5FB0, 16 bytes long.
 Data: <&#176;cO&#194;&#242;           > B0 63 4F C2 F2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F2C24F59C0, 16 bytes long.
 Data: < cO&#194;&#242;           > 88 63 4F C2 F2 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F2C24F5BA0, 16 bytes long.
 Data: <`cO&#194;&#242;           > 60 63 4F C2 F2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F2C24F5560, 16 bytes long.
 Data: <&#240; O&#194;&#242;           > F0 02 4F C2 F2 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F2C24F02F0, 40 bytes long.
 Data: <`UO&#194;&#242;   &#208;r/&#196;&#242;   > 60 55 4F C2 F2 01 00 00 D0 72 2F C4 F2 01 00 00 
{259} normal block at 0x000001F2C24F5970, 16 bytes long.
 Data: <@cO&#194;&#242;           > 40 63 4F C2 F2 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F2C24F5D80, 16 bytes long.
 Data: < cO&#194;&#242;           > 18 63 4F C2 F2 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F2C24F0BC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001F2C24F5420, 16 bytes long.
 Data: <&#240;bO&#194;&#242;           > F0 62 4F C2 F2 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001F2C24F62F0, 992 bytes long.
 Data: < TO&#194;&#242;   &#192; O&#194;&#242;   > 20 54 4F C2 F2 01 00 00 C0 0B 4F C2 F2 01 00 00 
{91} normal block at 0x000001F2C24F0C80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001F2C24EDCF0, 16 bytes long.
 Data: <P&#193;M&#194;&#242;           > 50 C1 4D C2 F2 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001F2C24DC150, 40 bytes long.
 Data: <&#240;&#220;N&#194;&#242;     O&#194;&#242;   > F0 DC 4E C2 F2 01 00 00 80 0C 4F C2 F2 01 00 00 
{68} normal block at 0x000001F2C24EDA20, 16 bytes long.
 Data: < &#234;|&#174;&#246;           > 80 EA 7C AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F2C24ED890, 16 bytes long.
 Data: <@&#233;|&#174;&#246;           > 40 E9 7C AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F2C24EDC00, 16 bytes long.
 Data: <&#248;Wy&#174;&#246;           > F8 57 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F2C24EDA70, 16 bytes long.
 Data: <&#216;Wy&#174;&#246;           > D8 57 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F2C24ED750, 16 bytes long.
 Data: <P y&#174;&#246;           > 50 04 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F2C24EDAC0, 16 bytes long.
 Data: <0 y&#174;&#246;           > 30 04 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F2C24EDDE0, 16 bytes long.
 Data: <&#224; y&#174;&#246;           > E0 02 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F2C24ED430, 16 bytes long.
 Data: <  y&#174;&#246;           > 10 04 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F2C24ED250, 16 bytes long.
 Data: <p y&#174;&#246;           > 70 04 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001F2C24ED390, 16 bytes long.
 Data: < &#192;w&#174;&#246;           > 18 C0 77 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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