Task 38634511

Name JNK1_RE_A16_A09_r0_2-QUICO_ATM_GAFF2_NAGL_JNK1_RE-5-6-RND4169_0
Workunit 31583063
Created 28 Apr 2026, 4:40:04 UTC
Sent 28 Apr 2026, 4:40:09 UTC
Report deadline 3 May 2026, 4:40:09 UTC
Received 29 Apr 2026, 18:56:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 591716
Run time 8 hours 23 min 9 sec
CPU time 6 hours 56 min 50 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,132.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 694.48 MB
Peak swap size 11.43 GB
Peak disk usage 3.13 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:10:03 (27092): wrapper (7.9.26016): starting
11:10:03 (27092): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A09_0.pdb
QB_A16_A09_0.xml
QB_A16_A09.inpcrd
QB_A16_A09_input.yaml
QB_A16_A09.pdb
QB_A16_A09.prmtop
QB_A16_A09_sys.xml
run.bat
run.sh
11:10:18 (27092): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:10:24 (27092): 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:\Boinc\005\slots\4\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:\Boinc\005\slots\4\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
20:54:51 (27092): C:/Windows/system32/cmd.exe exited; CPU time 25010.156250
20:55:02 (27092): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 738589961 bytes.
Dumping objects ->
{3835218} normal block at 0x000001B4773D0BC0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835207} normal block at 0x000001B477514050, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835196} normal block at 0x000001B4775140B0, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835185} normal block at 0x000001B477514470, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835174} normal block at 0x000001B477514770, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835143} normal block at 0x000001B4773D0D10, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835132} normal block at 0x000001B477523F30, 140 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) : {3835128} normal block at 0x000001B4757272B0, 8 bytes long.
 Data: <  ou&#180;   > 00 00 6F 75 B4 01 00 00 
{3834530} normal block at 0x000001B4775249C0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000001B475726C70, 8 bytes long.
 Data: <&#192; @w&#180;   > C0 00 40 77 B4 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001B475731110, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B47572C510, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001B475732790, 16 bytes long.
 Data: < 8su&#180;           > 88 38 73 75 B4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B475732290, 16 bytes long.
 Data: <`8su&#180;           > 60 38 73 75 B4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B47572D620, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001B475732AB0, 16 bytes long.
 Data: <88su&#180;           > 38 38 73 75 B4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B475732240, 16 bytes long.
 Data: < 8su&#180;           > 10 38 73 75 B4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B475732E20, 16 bytes long.
 Data: <&#232;7su&#180;           > E8 37 73 75 B4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B4757321A0, 16 bytes long.
 Data: <&#192;7su&#180;           > C0 37 73 75 B4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B47572B810, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001B4757329C0, 16 bytes long.
 Data: <H&#180;qu&#180;           > 48 B4 71 75 B4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B47572D3E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001B4757325B0, 16 bytes long.
 Data: < &#180;qu&#180;           > 20 B4 71 75 B4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B475732740, 16 bytes long.
 Data: <&#248;&#179;qu&#180;           > F8 B3 71 75 B4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B475733000, 16 bytes long.
 Data: <&#208;&#179;qu&#180;           > D0 B3 71 75 B4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B475732970, 16 bytes long.
 Data: <&#168;&#179;qu&#180;           > A8 B3 71 75 B4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B475732A10, 16 bytes long.
 Data: < &#179;qu&#180;           > 80 B3 71 75 B4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B475732E70, 16 bytes long.
 Data: <X&#179;qu&#180;           > 58 B3 71 75 B4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B47572D260, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000001B475732920, 16 bytes long.
 Data: <0&#179;qu&#180;           > 30 B3 71 75 B4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B47571B330, 320 bytes long.
 Data: < )su&#180;   `&#210;ru&#180;   > 20 29 73 75 B4 01 00 00 60 D2 72 75 B4 01 00 00 
{270} normal block at 0x000001B4757321F0, 16 bytes long.
 Data: <&#160;7su&#180;           > A0 37 73 75 B4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B475732510, 16 bytes long.
 Data: <x7su&#180;           > 78 37 73 75 B4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B47572D0E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001B475732CE0, 16 bytes long.
 Data: <P7su&#180;           > 50 37 73 75 B4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B47572C8A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001B475732BA0, 16 bytes long.
 Data: < 6su&#180;           > 98 36 73 75 B4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B475732C40, 16 bytes long.
 Data: <p6su&#180;           > 70 36 73 75 B4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B4757326F0, 16 bytes long.
 Data: <H6su&#180;           > 48 36 73 75 B4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B4757328D0, 16 bytes long.
 Data: < 6su&#180;           > 20 36 73 75 B4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B475732560, 16 bytes long.
 Data: <&#248;5su&#180;           > F8 35 73 75 B4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B4757324C0, 16 bytes long.
 Data: <&#208;5su&#180;           > D0 35 73 75 B4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B4757330F0, 16 bytes long.
 Data: <&#176;&#179;ru&#180;           > B0 B3 72 75 B4 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B47572B3B0, 40 bytes long.
 Data: <&#240;0su&#180;     =w&#180;   > F0 30 73 75 B4 01 00 00 10 0D 3D 77 B4 01 00 00 
{256} normal block at 0x000001B475732470, 16 bytes long.
 Data: <&#176;5su&#180;           > B0 35 73 75 B4 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001B4757326A0, 16 bytes long.
 Data: < 5su&#180;           > 88 35 73 75 B4 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001B47572CF00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001B475732FB0, 16 bytes long.
 Data: <`5su&#180;           > 60 35 73 75 B4 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001B475733560, 992 bytes long.
 Data: <&#176;/su&#180;    &#207;ru&#180;   > B0 2F 73 75 B4 01 00 00 00 CF 72 75 B4 01 00 00 
{88} normal block at 0x000001B47572D500, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001B475726EA0, 16 bytes long.
 Data: <`&#185;ru&#180;           > 60 B9 72 75 B4 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001B47572B960, 40 bytes long.
 Data: <&#160;nru&#180;    &#213;ru&#180;   > A0 6E 72 75 B4 01 00 00 00 D5 72 75 B4 01 00 00 
{65} normal block at 0x000001B475726E00, 16 bytes long.
 Data: < &#234;&#205;&#190;&#246;           > 80 EA CD BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B475726B30, 16 bytes long.
 Data: <@&#233;&#205;&#190;&#246;           > 40 E9 CD BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B475726F90, 16 bytes long.
 Data: <&#248;W&#202;&#190;&#246;           > F8 57 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B475726C20, 16 bytes long.
 Data: <&#216;W&#202;&#190;&#246;           > D8 57 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B475727170, 16 bytes long.
 Data: <P &#202;&#190;&#246;           > 50 04 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B475727350, 16 bytes long.
 Data: <0 &#202;&#190;&#246;           > 30 04 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001B475726FE0, 16 bytes long.
 Data: <&#224; &#202;&#190;&#246;           > E0 02 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001B475726D60, 16 bytes long.
 Data: <  &#202;&#190;&#246;           > 10 04 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001B4757269A0, 16 bytes long.
 Data: <p &#202;&#190;&#246;           > 70 04 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001B475726EF0, 16 bytes long.
 Data: < &#192;&#200;&#190;&#246;           > 18 C0 C8 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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