Task 38626917

Name JNK1_RE_A10_A07_r0_4-QUICO_ATM_GAFF2_NAGL_JNK1_RE-0-6-RND4982_0
Workunit 31576959
Created 24 Apr 2026, 10:35:10 UTC
Sent 24 Apr 2026, 10:39:58 UTC
Report deadline 29 Apr 2026, 10:39:58 UTC
Received 24 Apr 2026, 23:57:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625863
Run time 4 hours 19 min 2 sec
CPU time 4 hours 19 min 2 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,037.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 734.80 MB
Peak swap size 13.05 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
22:44:54 (47572): wrapper (7.9.26016): starting
22:44:54 (47572): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A07_0.pdb
QB_A10_A07_0.xml
QB_A10_A07.inpcrd
QB_A10_A07_input.yaml
QB_A10_A07.pdb
QB_A10_A07.prmtop
QB_A10_A07_sys.xml
run.bat
run.sh
22:44:56 (47572): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:44:56 (47572): 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
02:56:59 (47572): C:/Windows/system32/cmd.exe exited; CPU time 15542.968750
02:56:59 (47572): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 272457429 bytes.
Dumping objects ->
{3835650} normal block at 0x0000023D51EC8900, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835639} normal block at 0x0000023D51EC8430, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835628} normal block at 0x0000023D51EC8740, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835617} normal block at 0x0000023D51EC7E10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835606} normal block at 0x0000023D50175520, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835575} normal block at 0x0000023D51E7AC80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835564} normal block at 0x0000023D501CE410, 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) : {3835561} normal block at 0x0000023D50169BD0, 8 bytes long.
 Data: <   P=   > 00 00 14 50 3D 02 00 00 
{3834738} normal block at 0x0000023D501CD980, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833973} normal block at 0x0000023D501696D0, 8 bytes long.
 Data: <0I&#240;Q=   > 30 49 F0 51 3D 02 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000023D50160FB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000023D50162C90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x0000023D50176230, 16 bytes long.
 Data: < q P=           > 08 71 17 50 3D 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000023D50176B40, 16 bytes long.
 Data: <&#224;p P=           > E0 70 17 50 3D 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000023D501708C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x0000023D50175FB0, 16 bytes long.
 Data: <&#184;p P=           > B8 70 17 50 3D 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000023D50176B90, 16 bytes long.
 Data: < p P=           > 90 70 17 50 3D 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000023D50176C80, 16 bytes long.
 Data: <hp P=           > 68 70 17 50 3D 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000023D50176AA0, 16 bytes long.
 Data: <@p P=           > 40 70 17 50 3D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023D50175280, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x0000023D50176A50, 16 bytes long.
 Data: <&#248;  P=           > F8 17 17 50 3D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023D50170380, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x0000023D50176140, 16 bytes long.
 Data: <&#208;  P=           > D0 17 17 50 3D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023D501769B0, 16 bytes long.
 Data: <&#168;  P=           > A8 17 17 50 3D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023D50176C30, 16 bytes long.
 Data: <   P=           > 80 17 17 50 3D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023D501765A0, 16 bytes long.
 Data: <X  P=           > 58 17 17 50 3D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023D50176CD0, 16 bytes long.
 Data: <0  P=           > 30 17 17 50 3D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023D50176A00, 16 bytes long.
 Data: <   P=           > 08 17 17 50 3D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023D50170080, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x0000023D501764B0, 16 bytes long.
 Data: <&#224;  P=           > E0 16 17 50 3D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023D501716E0, 320 bytes long.
 Data: <&#176;d P=      P=   > B0 64 17 50 3D 02 00 00 80 00 17 50 3D 02 00 00 
{282} normal block at 0x0000023D50175F10, 16 bytes long.
 Data: < p P=           > 20 70 17 50 3D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023D50176780, 16 bytes long.
 Data: <&#248;o P=           > F8 6F 17 50 3D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023D5016FB40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x0000023D50176640, 16 bytes long.
 Data: <&#208;o P=           > D0 6F 17 50 3D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023D5016FCC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x0000023D50176910, 16 bytes long.
 Data: < o P=           > 18 6F 17 50 3D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023D501760F0, 16 bytes long.
 Data: <&#240;n P=           > F0 6E 17 50 3D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023D50176730, 16 bytes long.
 Data: <&#200;n P=           > C8 6E 17 50 3D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023D50176820, 16 bytes long.
 Data: <&#160;n P=           > A0 6E 17 50 3D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023D501760A0, 16 bytes long.
 Data: <xn P=           > 78 6E 17 50 3D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023D501768C0, 16 bytes long.
 Data: <Pn P=           > 50 6E 17 50 3D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023D50176D70, 16 bytes long.
 Data: < R P=           > 10 52 17 50 3D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023D50175210, 40 bytes long.
 Data: <pm P=    &#172;&#231;Q=   > 70 6D 17 50 3D 02 00 00 80 AC E7 51 3D 02 00 00 
{268} normal block at 0x0000023D50176460, 16 bytes long.
 Data: <0n P=           > 30 6E 17 50 3D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023D50175E70, 16 bytes long.
 Data: < n P=           > 08 6E 17 50 3D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023D5016FEA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x0000023D50176410, 16 bytes long.
 Data: <&#224;m P=           > E0 6D 17 50 3D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023D50176DE0, 992 bytes long.
 Data: < d P=   &#160;&#254; P=   > 10 64 17 50 3D 02 00 00 A0 FE 16 50 3D 02 00 00 
{100} normal block at 0x0000023D501704A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x0000023D50169A90, 16 bytes long.
 Data: < U P=           > 90 55 17 50 3D 02 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x0000023D50175590, 40 bytes long.
 Data: < &#154; P=   &#160;  P=   > 90 9A 16 50 3D 02 00 00 A0 04 17 50 3D 02 00 00 
{77} normal block at 0x0000023D50169E00, 16 bytes long.
 Data: < &#234;&#139;&#235;&#247;           > 80 EA 8B EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000023D50169680, 16 bytes long.
 Data: <@&#233;&#139;&#235;&#247;           > 40 E9 8B EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000023D50169860, 16 bytes long.
 Data: <&#248;W &#235;&#247;           > F8 57 88 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000023D50169A40, 16 bytes long.
 Data: <&#216;W &#235;&#247;           > D8 57 88 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000023D50169720, 16 bytes long.
 Data: <P  &#235;&#247;           > 50 04 88 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000023D50169DB0, 16 bytes long.
 Data: <0  &#235;&#247;           > 30 04 88 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000023D5016A350, 16 bytes long.
 Data: <&#224;  &#235;&#247;           > E0 02 88 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000023D50169540, 16 bytes long.
 Data: <   &#235;&#247;           > 10 04 88 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000023D50169B80, 16 bytes long.
 Data: <p  &#235;&#247;           > 70 04 88 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023D5016A300, 16 bytes long.
 Data: < &#192;&#134;&#235;&#247;           > 18 C0 86 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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