Task 38627146

Name JNK1_RE_A19_A20_r0_5-QUICO_ATM_GAFF2_NAGL_JNK1_RE-0-6-RND7622_2
Workunit 31577102
Created 24 Apr 2026, 11:11:00 UTC
Sent 24 Apr 2026, 11:11:08 UTC
Report deadline 29 Apr 2026, 11:11:08 UTC
Received 24 Apr 2026, 19:01:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627499
Run time 6 hours 17 min 10 sec
CPU time 6 hours 6 min 31 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,187.90 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 657.19 MB
Peak swap size 5.26 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
14:45:14 (19008): wrapper (7.9.26016): starting
14:45:14 (19008): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A20_0.pdb
QB_A19_A20_0.xml
QB_A19_A20.inpcrd
QB_A19_A20_input.yaml
QB_A19_A20.pdb
QB_A19_A20.prmtop
QB_A19_A20_sys.xml
run.bat
run.sh
14:45:16 (19008): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:45:16 (19008): 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\12\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\12\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
21:01:04 (19008): C:/Windows/system32/cmd.exe exited; CPU time 21991.343750
21:01:04 (19008): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 330475961 bytes.
Dumping objects ->
{3835224} normal block at 0x0000025C4863CC10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835213} normal block at 0x0000025C4863C740, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835202} normal block at 0x0000025C46A74E30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835191} normal block at 0x0000025C46A74D50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x0000025C46A747A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835149} normal block at 0x0000025C48689140, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835138} normal block at 0x0000025C4869E6F0, 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) : {3835135} normal block at 0x0000025C46A6DCA0, 8 bytes long.
 Data: <  &#164;F\   > 00 00 A4 46 5C 02 00 00 
{3834537} normal block at 0x0000025C4869ED20, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000025C46A6D5C0, 8 bytes long.
 Data: <&#192;&#213;&#165;F\   > C0 D5 A5 46 5C 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000025C46A60730, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000025C46A61E00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000025C46A75A90, 16 bytes long.
 Data: < f&#167;F\           > 98 66 A7 46 5C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000025C46A75A40, 16 bytes long.
 Data: <pf&#167;F\           > 70 66 A7 46 5C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025C46A70DC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000025C46A759F0, 16 bytes long.
 Data: <Hf&#167;F\           > 48 66 A7 46 5C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025C46A75950, 16 bytes long.
 Data: < f&#167;F\           > 20 66 A7 46 5C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025C46A76210, 16 bytes long.
 Data: <&#248;e&#167;F\           > F8 65 A7 46 5C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025C46A75C70, 16 bytes long.
 Data: <&#208;e&#167;F\           > D0 65 A7 46 5C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025C46A74880, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000025C46A75900, 16 bytes long.
 Data: <x&#179;&#165;F\           > 78 B3 A5 46 5C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025C46A70A00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000025C46A758B0, 16 bytes long.
 Data: <P&#179;&#165;F\           > 50 B3 A5 46 5C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025C46A75680, 16 bytes long.
 Data: <(&#179;&#165;F\           > 28 B3 A5 46 5C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025C46A75F90, 16 bytes long.
 Data: < &#179;&#165;F\           > 00 B3 A5 46 5C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025C46A76170, 16 bytes long.
 Data: <&#216;&#178;&#165;F\           > D8 B2 A5 46 5C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025C46A76120, 16 bytes long.
 Data: <&#176;&#178;&#165;F\           > B0 B2 A5 46 5C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025C46A75EF0, 16 bytes long.
 Data: < &#178;&#165;F\           > 88 B2 A5 46 5C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025C46A70FA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000025C46A75860, 16 bytes long.
 Data: <`&#178;&#165;F\           > 60 B2 A5 46 5C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025C46A5B260, 320 bytes long.
 Data: <`X&#167;F\   &#160; &#167;F\   > 60 58 A7 46 5C 02 00 00 A0 0F A7 46 5C 02 00 00 
{275} normal block at 0x0000025C46A75630, 16 bytes long.
 Data: <&#176;e&#167;F\           > B0 65 A7 46 5C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025C46A75590, 16 bytes long.
 Data: < e&#167;F\           > 88 65 A7 46 5C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025C46A71720, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000025C46A753B0, 16 bytes long.
 Data: <`e&#167;F\           > 60 65 A7 46 5C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025C46A70B80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000025C46A75810, 16 bytes long.
 Data: <&#168;d&#167;F\           > A8 64 A7 46 5C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025C46A754F0, 16 bytes long.
 Data: < d&#167;F\           > 80 64 A7 46 5C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025C46A75770, 16 bytes long.
 Data: <Xd&#167;F\           > 58 64 A7 46 5C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025C46A75540, 16 bytes long.
 Data: <0d&#167;F\           > 30 64 A7 46 5C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025C46A756D0, 16 bytes long.
 Data: < d&#167;F\           > 08 64 A7 46 5C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025C46A759A0, 16 bytes long.
 Data: <&#224;c&#167;F\           > E0 63 A7 46 5C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025C46A761C0, 16 bytes long.
 Data: <&#160;N&#167;F\           > A0 4E A7 46 5C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025C46A74EA0, 40 bytes long.
 Data: <&#192;a&#167;F\   @&#145;hH\   > C0 61 A7 46 5C 02 00 00 40 91 68 48 5C 02 00 00 
{261} normal block at 0x0000025C46A76080, 16 bytes long.
 Data: <&#192;c&#167;F\           > C0 63 A7 46 5C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025C46A76260, 16 bytes long.
 Data: < c&#167;F\           > 98 63 A7 46 5C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025C46A710C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000025C46A75B30, 16 bytes long.
 Data: <pc&#167;F\           > 70 63 A7 46 5C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000025C46A76370, 992 bytes long.
 Data: <0[&#167;F\   &#192; &#167;F\   > 30 5B A7 46 5C 02 00 00 C0 10 A7 46 5C 02 00 00 
{93} normal block at 0x0000025C46A70CA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000025C46A6D2A0, 16 bytes long.
 Data: <0&#197;&#165;F\           > 30 C5 A5 46 5C 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000025C46A5C530, 40 bytes long.
 Data: <&#160;&#210;&#166;F\   &#160; &#167;F\   > A0 D2 A6 46 5C 02 00 00 A0 0C A7 46 5C 02 00 00 
{70} normal block at 0x0000025C46A6DCF0, 16 bytes long.
 Data: < &#234;&#215;&#243;&#247;           > 80 EA D7 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000025C46A6D250, 16 bytes long.
 Data: <@&#233;&#215;&#243;&#247;           > 40 E9 D7 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000025C46A6D9D0, 16 bytes long.
 Data: <&#248;W&#212;&#243;&#247;           > F8 57 D4 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000025C46A6D890, 16 bytes long.
 Data: <&#216;W&#212;&#243;&#247;           > D8 57 D4 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025C46A6D980, 16 bytes long.
 Data: <P &#212;&#243;&#247;           > 50 04 D4 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025C46A6DB60, 16 bytes long.
 Data: <0 &#212;&#243;&#247;           > 30 04 D4 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025C46A6DD90, 16 bytes long.
 Data: <&#224; &#212;&#243;&#247;           > E0 02 D4 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025C46A6D6B0, 16 bytes long.
 Data: <  &#212;&#243;&#247;           > 10 04 D4 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025C46A6D4D0, 16 bytes long.
 Data: <p &#212;&#243;&#247;           > 70 04 D4 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025C46A6DED0, 16 bytes long.
 Data: < &#192;&#210;&#243;&#247;           > 18 C0 D2 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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