Task 38601540

Name JNK1_A13_A06_r0_5-QUICO_ATM_GAFF2_NAGL_JNK1-2-6-RND4797_1
Workunit 31556072
Created 9 Apr 2026, 14:41:28 UTC
Sent 9 Apr 2026, 14:42:13 UTC
Report deadline 14 Apr 2026, 14:42:13 UTC
Received 9 Apr 2026, 21:06:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613873
Run time 4 hours 58 min 33 sec
CPU time 4 hours 58 min 33 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,776.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 643.70 MB
Peak swap size 6.97 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:09:35 (18388): wrapper (7.9.26016): starting
18:09:35 (18388): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A06_0.pdb
QB_A13_A06_0.xml
QB_A13_A06.inpcrd
QB_A13_A06_input.yaml
QB_A13_A06.pdb
QB_A13_A06.prmtop
QB_A13_A06_sys.xml
run.bat
run.sh
18:09:36 (18388): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:09:36 (18388): 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
23:04:37 (18388): C:/Windows/system32/cmd.exe exited; CPU time 17913.015625
23:04:37 (18388): 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: 228865019 bytes.
Dumping objects ->
{3835213} normal block at 0x000001A587981090, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835202} normal block at 0x000001A5879808B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835191} normal block at 0x000001A587980990, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835180} normal block at 0x000001A587980920, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835169} normal block at 0x000001A587980840, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835138} normal block at 0x000001A587A2BF00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835127} normal block at 0x000001A585EDF430, 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) : {3835124} normal block at 0x000001A585E67840, 8 bytes long.
 Data: <  &#131;&#135;&#165;   > 00 00 83 87 A5 01 00 00 
{3834527} normal block at 0x000001A585EDF360, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000001A585E67570, 8 bytes long.
 Data: < &#195;&#236;&#133;&#165;   > 00 C3 EC 85 A5 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001A585E70CC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A585E5A990, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000001A585E71D00, 16 bytes long.
 Data: <&#168;4&#231;&#133;&#165;           > A8 34 E7 85 A5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A585E71EE0, 16 bytes long.
 Data: < 4&#231;&#133;&#165;           > 80 34 E7 85 A5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A585E6D550, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000001A585E71CB0, 16 bytes long.
 Data: <X4&#231;&#133;&#165;           > 58 34 E7 85 A5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A585E71C60, 16 bytes long.
 Data: <04&#231;&#133;&#165;           > 30 34 E7 85 A5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A585E72B60, 16 bytes long.
 Data: < 4&#231;&#133;&#165;           > 08 34 E7 85 A5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A585E72B10, 16 bytes long.
 Data: <&#224;3&#231;&#133;&#165;           > E0 33 E7 85 A5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A585E6BF60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000001A585E72AC0, 16 bytes long.
 Data: <&#184;&#208;&#230;&#133;&#165;           > B8 D0 E6 85 A5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A585E6DFD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000001A585E72980, 16 bytes long.
 Data: < &#208;&#230;&#133;&#165;           > 90 D0 E6 85 A5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A585E72480, 16 bytes long.
 Data: <h&#208;&#230;&#133;&#165;           > 68 D0 E6 85 A5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A585E72750, 16 bytes long.
 Data: <@&#208;&#230;&#133;&#165;           > 40 D0 E6 85 A5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A585E71FD0, 16 bytes long.
 Data: < &#208;&#230;&#133;&#165;           > 18 D0 E6 85 A5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A585E72430, 16 bytes long.
 Data: <&#240;&#207;&#230;&#133;&#165;           > F0 CF E6 85 A5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A585E72340, 16 bytes long.
 Data: <&#200;&#207;&#230;&#133;&#165;           > C8 CF E6 85 A5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A585E6DC70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000001A585E72840, 16 bytes long.
 Data: <&#160;&#207;&#230;&#133;&#165;           > A0 CF E6 85 A5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A585E6CFA0, 320 bytes long.
 Data: <@(&#231;&#133;&#165;   p&#220;&#230;&#133;&#165;   > 40 28 E7 85 A5 01 00 00 70 DC E6 85 A5 01 00 00 
{268} normal block at 0x000001A585E72A70, 16 bytes long.
 Data: <&#192;3&#231;&#133;&#165;           > C0 33 E7 85 A5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A585E72700, 16 bytes long.
 Data: < 3&#231;&#133;&#165;           > 98 33 E7 85 A5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A585E6D730, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000001A585E71E90, 16 bytes long.
 Data: <p3&#231;&#133;&#165;           > 70 33 E7 85 A5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A585E6D6D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000001A585E72070, 16 bytes long.
 Data: <&#184;2&#231;&#133;&#165;           > B8 32 E7 85 A5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A585E723E0, 16 bytes long.
 Data: < 2&#231;&#133;&#165;           > 90 32 E7 85 A5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A585E722A0, 16 bytes long.
 Data: <h2&#231;&#133;&#165;           > 68 32 E7 85 A5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A585E72890, 16 bytes long.
 Data: <@2&#231;&#133;&#165;           > 40 32 E7 85 A5 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A585E72020, 16 bytes long.
 Data: < 2&#231;&#133;&#165;           > 18 32 E7 85 A5 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A585E72A20, 16 bytes long.
 Data: <&#240;1&#231;&#133;&#165;           > F0 31 E7 85 A5 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001A585E72390, 16 bytes long.
 Data: < &#193;&#230;&#133;&#165;           > 20 C1 E6 85 A5 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001A585E6C120, 40 bytes long.
 Data: < #&#231;&#133;&#165;    &#191;&#162;&#135;&#165;   > 90 23 E7 85 A5 01 00 00 00 BF A2 87 A5 01 00 00 
{254} normal block at 0x000001A585E726B0, 16 bytes long.
 Data: <&#208;1&#231;&#133;&#165;           > D0 31 E7 85 A5 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001A585E72520, 16 bytes long.
 Data: <&#168;1&#231;&#133;&#165;           > A8 31 E7 85 A5 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001A585E6D250, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000001A585E72610, 16 bytes long.
 Data: < 1&#231;&#133;&#165;           > 80 31 E7 85 A5 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001A585E73180, 992 bytes long.
 Data: < &&#231;&#133;&#165;   P&#210;&#230;&#133;&#165;   > 10 26 E7 85 A5 01 00 00 50 D2 E6 85 A5 01 00 00 
{86} normal block at 0x000001A585E6DC10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000001A585E68010, 16 bytes long.
 Data: <0&#196;&#230;&#133;&#165;           > 30 C4 E6 85 A5 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001A585E6C430, 40 bytes long.
 Data: <  &#230;&#133;&#165;    &#220;&#230;&#133;&#165;   > 10 80 E6 85 A5 01 00 00 10 DC E6 85 A5 01 00 00 
{63} normal block at 0x000001A585E67C00, 16 bytes long.
 Data: < &#234;Q\&#247;           > 80 EA 51 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A585E67750, 16 bytes long.
 Data: <@&#233;Q\&#247;           > 40 E9 51 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A585E674D0, 16 bytes long.
 Data: <&#248;WN\&#247;           > F8 57 4E 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A585E67BB0, 16 bytes long.
 Data: <&#216;WN\&#247;           > D8 57 4E 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001A585E67480, 16 bytes long.
 Data: <P N\&#247;           > 50 04 4E 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001A585E67390, 16 bytes long.
 Data: <0 N\&#247;           > 30 04 4E 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001A585E67E30, 16 bytes long.
 Data: <&#224; N\&#247;           > E0 02 4E 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001A585E67430, 16 bytes long.
 Data: <  N\&#247;           > 10 04 4E 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001A585E67A70, 16 bytes long.
 Data: <p N\&#247;           > 70 04 4E 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001A585E67CA0, 16 bytes long.
 Data: < &#192;L\&#247;           > 18 C0 4C 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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