Task 38628812

Name JNK1_RE_A16_A09_r0_5-QUICO_ATM_GAFF2_NAGL_JNK1_RE-1-6-RND9073_0
Workunit 31578391
Created 24 Apr 2026, 22:07:32 UTC
Sent 24 Apr 2026, 22:07:36 UTC
Report deadline 29 Apr 2026, 22:07:36 UTC
Received 25 Apr 2026, 8:16:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639237
Run time 3 hours 58 min 45 sec
CPU time 3 hours 58 min 45 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,330.91 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 705.00 MB
Peak swap size 9.90 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:21:11 (1344): wrapper (7.9.26016): starting
23:21:11 (1344): 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
23:21:12 (1344): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:21:12 (1344): 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 'D:\BOINCData\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 'D:\BOINCData\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
03:12:34 (1344): C:/Windows/system32/cmd.exe exited; CPU time 14325.953125
03:12:34 (1344): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 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: 182545889 bytes.
Dumping objects ->
{3835219} normal block at 0x000001B1A0824900, 48 bytes long.
 Data: <PATH=D:\BOINCDat> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 
{3835208} normal block at 0x000001B1A2695CD0, 32 bytes long.
 Data: <HOME=D:\BOINCDat> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 
{3835197} normal block at 0x000001B1A2696030, 32 bytes long.
 Data: <TMP=D:\BOINCData> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 61 
{3835186} normal block at 0x000001B1A26957F0, 32 bytes long.
 Data: <TEMP=D:\BOINCDat> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 
{3835175} normal block at 0x000001B1A2695FD0, 32 bytes long.
 Data: <TMPDIR=D:\BOINCD> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 44 
{3835144} normal block at 0x000001B1A0824430, 48 bytes long.
 Data: <PATH=D:\BOINCDat> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 
{3835133} normal block at 0x000001B1A265EAE0, 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) : {3835130} normal block at 0x000001B1A081D060, 8 bytes long.
 Data: <  &#233;&#160;&#177;   > 00 00 E9 A0 B1 01 00 00 
{3834534} normal block at 0x000001B1A265EB90, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001B1A081D6F0, 8 bytes long.
 Data: <p&#214; &#160;&#177;   > 70 D6 80 A0 B1 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001B1A0811520, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B1A080F360, 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 0x000001B1A0825E80, 16 bytes long.
 Data: <&#184;b&#130;&#160;&#177;           > B8 62 82 A0 B1 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B1A08258E0, 16 bytes long.
 Data: < b&#130;&#160;&#177;           > 90 62 82 A0 B1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B1A0821340, 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 0x000001B1A0825200, 16 bytes long.
 Data: <hb&#130;&#160;&#177;           > 68 62 82 A0 B1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B1A0825C00, 16 bytes long.
 Data: <@b&#130;&#160;&#177;           > 40 62 82 A0 B1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B1A0825E30, 16 bytes long.
 Data: < b&#130;&#160;&#177;           > 18 62 82 A0 B1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B1A0825AC0, 16 bytes long.
 Data: <&#240;a&#130;&#160;&#177;           > F0 61 82 A0 B1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B1A0824A50, 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 0x000001B1A0825CF0, 16 bytes long.
 Data: <&#232;  &#160;&#177;           > E8 13 81 A0 B1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B1A08212E0, 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 0x000001B1A08257F0, 16 bytes long.
 Data: <&#192;  &#160;&#177;           > C0 13 81 A0 B1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B1A0825750, 16 bytes long.
 Data: <   &#160;&#177;           > 98 13 81 A0 B1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B1A0825DE0, 16 bytes long.
 Data: <p  &#160;&#177;           > 70 13 81 A0 B1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B1A0825A70, 16 bytes long.
 Data: <H  &#160;&#177;           > 48 13 81 A0 B1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B1A08256B0, 16 bytes long.
 Data: <   &#160;&#177;           > 20 13 81 A0 B1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B1A0825A20, 16 bytes long.
 Data: <&#248;  &#160;&#177;           > F8 12 81 A0 B1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B1A0820E60, 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 0x000001B1A0825B60, 16 bytes long.
 Data: <&#208;  &#160;&#177;           > D0 12 81 A0 B1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B1A08112D0, 320 bytes long.
 Data: <`[&#130;&#160;&#177;   ` &#130;&#160;&#177;   > 60 5B 82 A0 B1 01 00 00 60 0E 82 A0 B1 01 00 00 
{274} normal block at 0x000001B1A0825CA0, 16 bytes long.
 Data: <&#208;a&#130;&#160;&#177;           > D0 61 82 A0 B1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B1A0825D40, 16 bytes long.
 Data: <&#168;a&#130;&#160;&#177;           > A8 61 82 A0 B1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B1A0820DA0, 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 0x000001B1A0825660, 16 bytes long.
 Data: < a&#130;&#160;&#177;           > 80 61 82 A0 B1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B1A0820740, 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 0x000001B1A0825610, 16 bytes long.
 Data: <&#200;`&#130;&#160;&#177;           > C8 60 82 A0 B1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B1A0825D90, 16 bytes long.
 Data: <&#160;`&#130;&#160;&#177;           > A0 60 82 A0 B1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B1A0825F20, 16 bytes long.
 Data: <x`&#130;&#160;&#177;           > 78 60 82 A0 B1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B1A08251B0, 16 bytes long.
 Data: <P`&#130;&#160;&#177;           > 50 60 82 A0 B1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B1A0825700, 16 bytes long.
 Data: <(`&#130;&#160;&#177;           > 28 60 82 A0 B1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B1A08259D0, 16 bytes long.
 Data: < `&#130;&#160;&#177;           > 00 60 82 A0 B1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B1A0825890, 16 bytes long.
 Data: <&#208;F&#130;&#160;&#177;           > D0 46 82 A0 B1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B1A08246D0, 40 bytes long.
 Data: < X&#130;&#160;&#177;   0D&#130;&#160;&#177;   > 90 58 82 A0 B1 01 00 00 30 44 82 A0 B1 01 00 00 
{260} normal block at 0x000001B1A0825110, 16 bytes long.
 Data: <&#224;_&#130;&#160;&#177;           > E0 5F 82 A0 B1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B1A0825C50, 16 bytes long.
 Data: <&#184;_&#130;&#160;&#177;           > B8 5F 82 A0 B1 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B1A08209E0, 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 0x000001B1A0825980, 16 bytes long.
 Data: < _&#130;&#160;&#177;           > 90 5F 82 A0 B1 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001B1A0825F90, 992 bytes long.
 Data: < Y&#130;&#160;&#177;   &#224;	&#130;&#160;&#177;   > 80 59 82 A0 B1 01 00 00 E0 09 82 A0 B1 01 00 00 
{92} normal block at 0x000001B1A0820E00, 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 0x000001B1A081DB00, 16 bytes long.
 Data: <0&#253; &#160;&#177;           > 30 FD 80 A0 B1 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001B1A080FD30, 40 bytes long.
 Data: < &#219; &#160;&#177;     &#130;&#160;&#177;   > 00 DB 81 A0 B1 01 00 00 00 0E 82 A0 B1 01 00 00 
{69} normal block at 0x000001B1A081D100, 16 bytes long.
 Data: < &#234;&#180; &#246;           > 80 EA B4 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B1A081D330, 16 bytes long.
 Data: <@&#233;&#180; &#246;           > 40 E9 B4 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B1A081CDE0, 16 bytes long.
 Data: <&#248;W&#177; &#246;           > F8 57 B1 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B1A081CD90, 16 bytes long.
 Data: <&#216;W&#177; &#246;           > D8 57 B1 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B1A081D420, 16 bytes long.
 Data: <P &#177; &#246;           > 50 04 B1 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B1A081D1A0, 16 bytes long.
 Data: <0 &#177; &#246;           > 30 04 B1 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B1A081CD40, 16 bytes long.
 Data: <&#224; &#177; &#246;           > E0 02 B1 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B1A081D880, 16 bytes long.
 Data: <  &#177; &#246;           > 10 04 B1 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B1A081CCF0, 16 bytes long.
 Data: <p &#177; &#246;           > 70 04 B1 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B1A081D3D0, 16 bytes long.
 Data: < &#192;&#175; &#246;           > 18 C0 AF 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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