Task 38631664

Name JNK1_RE_A18_A12_r0_5-QUICO_ATM_OpenFF23_NAGL_JNK1_RE-4-6-RND0105_0
Workunit 31580711
Created 26 Apr 2026, 1:43:04 UTC
Sent 26 Apr 2026, 1:43:11 UTC
Report deadline 1 May 2026, 1:43:11 UTC
Received 26 Apr 2026, 13:15:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 156955
Run time 5 hours 49 min 15 sec
CPU time 5 hours 32 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,244.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 735.13 MB
Peak swap size 8.53 GB
Peak disk usage 4.20 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
09:26:06 (16696): wrapper (7.9.26016): starting
09:26:06 (16696): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A12_0.pdb
QB_A18_A12_0.xml
QB_A18_A12.inpcrd
QB_A18_A12_input.yaml
QB_A18_A12.pdb
QB_A18_A12.prmtop
QB_A18_A12_sys.xml
run.bat
run.sh
09:26:08 (16696): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:26:08 (16696): 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:\Boinc_data\slots\2\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:\Boinc_data\slots\2\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
15:14:43 (16696): C:/Windows/system32/cmd.exe exited; CPU time 19962.250000
15:14:43 (16696): 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: 439425129 bytes.
Dumping objects ->
{3835307} normal block at 0x000002213D579400, 48 bytes long.
 Data: <PATH=D:\Boinc_da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835296} normal block at 0x000002213F275060, 32 bytes long.
 Data: <HOME=D:\Boinc_da> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835285} normal block at 0x000002213F274E20, 32 bytes long.
 Data: <TMP=D:\Boinc_dat> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 74 
{3835274} normal block at 0x000002213F274EE0, 32 bytes long.
 Data: <TEMP=D:\Boinc_da> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835263} normal block at 0x000002213F274FA0, 32 bytes long.
 Data: <TMPDIR=D:\Boinc_> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5F 
{3835232} normal block at 0x000002213D578B40, 48 bytes long.
 Data: <PATH=D:\Boinc_da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835221} normal block at 0x000002213F23EA00, 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) : {3835218} normal block at 0x000002213D54A200, 8 bytes long.
 Data: <  K=!   > 00 00 4B 3D 21 02 00 00 
{3834570} normal block at 0x000002213F23EC10, 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 0x000002213D5495D0, 8 bytes long.
 Data: < >+?!   > 90 3E 2B 3F 21 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002213D554280, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002213D53BA40, 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 0x000002213D5557C0, 16 bytes long.
 Data: <&#248;eU=!           > F8 65 55 3D 21 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002213D5554A0, 16 bytes long.
 Data: <&#208;eU=!           > D0 65 55 3D 21 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002213D54E070, 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 0x000002213D555F40, 16 bytes long.
 Data: <&#168;eU=!           > A8 65 55 3D 21 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002213D555450, 16 bytes long.
 Data: < eU=!           > 80 65 55 3D 21 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002213D555680, 16 bytes long.
 Data: <XeU=!           > 58 65 55 3D 21 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002213D555770, 16 bytes long.
 Data: <0eU=!           > 30 65 55 3D 21 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002213D5506B0, 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 0x000002213D555540, 16 bytes long.
 Data: <&#232;&#249;T=!           > E8 F9 54 3D 21 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002213D54E790, 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 0x000002213D555EF0, 16 bytes long.
 Data: <&#192;&#249;T=!           > C0 F9 54 3D 21 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002213D556170, 16 bytes long.
 Data: < &#249;T=!           > 98 F9 54 3D 21 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002213D5553B0, 16 bytes long.
 Data: <p&#249;T=!           > 70 F9 54 3D 21 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002213D555810, 16 bytes long.
 Data: <H&#249;T=!           > 48 F9 54 3D 21 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002213D555EA0, 16 bytes long.
 Data: < &#249;T=!           > 20 F9 54 3D 21 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002213D555360, 16 bytes long.
 Data: <&#248;&#248;T=!           > F8 F8 54 3D 21 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002213D54E5B0, 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 0x000002213D555CC0, 16 bytes long.
 Data: <&#208;&#248;T=!           > D0 F8 54 3D 21 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002213D54F8D0, 320 bytes long.
 Data: <&#192;\U=!   &#176;&#229;T=!   > C0 5C 55 3D 21 02 00 00 B0 E5 54 3D 21 02 00 00 
{274} normal block at 0x000002213D555BD0, 16 bytes long.
 Data: < eU=!           > 10 65 55 3D 21 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002213D555B30, 16 bytes long.
 Data: <&#232;dU=!           > E8 64 55 3D 21 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002213D54E550, 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 0x000002213D555AE0, 16 bytes long.
 Data: <&#192;dU=!           > C0 64 55 3D 21 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002213D54E370, 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 0x000002213D555A90, 16 bytes long.
 Data: < dU=!           > 08 64 55 3D 21 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002213D556210, 16 bytes long.
 Data: <&#224;cU=!           > E0 63 55 3D 21 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002213D555C70, 16 bytes long.
 Data: <&#184;cU=!           > B8 63 55 3D 21 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002213D555E50, 16 bytes long.
 Data: < cU=!           > 90 63 55 3D 21 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002213D555A40, 16 bytes long.
 Data: <hcU=!           > 68 63 55 3D 21 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002213D5556D0, 16 bytes long.
 Data: <@cU=!           > 40 63 55 3D 21 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002213D556120, 16 bytes long.
 Data: <@ U=!           > 40 06 55 3D 21 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002213D550640, 40 bytes long.
 Data: < aU=!   @&#139;W=!   > 20 61 55 3D 21 02 00 00 40 8B 57 3D 21 02 00 00 
{260} normal block at 0x000002213D555400, 16 bytes long.
 Data: < cU=!           > 20 63 55 3D 21 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002213D555E00, 16 bytes long.
 Data: <&#248;bU=!           > F8 62 55 3D 21 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002213D54E8B0, 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 0x000002213D555630, 16 bytes long.
 Data: <&#208;bU=!           > D0 62 55 3D 21 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002213D5562D0, 992 bytes long.
 Data: <0VU=!   &#176;&#232;T=!   > 30 56 55 3D 21 02 00 00 B0 E8 54 3D 21 02 00 00 
{92} normal block at 0x000002213D54E730, 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 0x000002213D549B20, 16 bytes long.
 Data: <  U=!           > 90 00 55 3D 21 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002213D550090, 40 bytes long.
 Data: < &#155;T=!   0&#231;T=!   > 20 9B 54 3D 21 02 00 00 30 E7 54 3D 21 02 00 00 
{69} normal block at 0x000002213D549850, 16 bytes long.
 Data: < &#234;&#229;h&#246;           > 80 EA E5 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002213D549AD0, 16 bytes long.
 Data: <@&#233;&#229;h&#246;           > 40 E9 E5 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002213D549C10, 16 bytes long.
 Data: <&#248;W&#226;h&#246;           > F8 57 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002213D549D00, 16 bytes long.
 Data: <&#216;W&#226;h&#246;           > D8 57 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002213D549760, 16 bytes long.
 Data: <P &#226;h&#246;           > 50 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002213D549A30, 16 bytes long.
 Data: <0 &#226;h&#246;           > 30 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002213D549DF0, 16 bytes long.
 Data: <&#224; &#226;h&#246;           > E0 02 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002213D54A160, 16 bytes long.
 Data: <  &#226;h&#246;           > 10 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002213D54A110, 16 bytes long.
 Data: <p &#226;h&#246;           > 70 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002213D5499E0, 16 bytes long.
 Data: < &#192;&#224;h&#246;           > 18 C0 E0 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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