Task 38614718

Name hif2a_2_A27_A05_r0_2-QUICO_ATM_OpenFF_NAGL_hif2a_2-0-6-RND0130_0
Workunit 31567079
Created 17 Apr 2026, 13:43:18 UTC
Sent 17 Apr 2026, 13:47:52 UTC
Report deadline 22 Apr 2026, 13:47:52 UTC
Received 18 Apr 2026, 0:56:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649517
Run time 3 hours 2 min 8 sec
CPU time 2 hours 51 min 51 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,961.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 442.69 MB
Peak swap size 9.45 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:55:29 (23776): wrapper (7.9.26016): starting
23:55:29 (23776): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A05_0.pdb
QB_A27_A05_0.xml
QB_A27_A05.inpcrd
QB_A27_A05_input.yaml
QB_A27_A05.pdb
QB_A27_A05.prmtop
QB_A27_A05_sys.xml
run.bat
run.sh
23:55:30 (23776): Library/usr/bin/tar.exe exited; CPU time 0.031250
23:55:30 (23776): 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
02:56:31 (23776): C:/Windows/system32/cmd.exe exited; CPU time 10311.640625
02:56:31 (23776): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 285759793 bytes.
Dumping objects ->
{3835226} normal block at 0x000002B1D75C77A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835215} normal block at 0x000002B1D75C7B20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835204} normal block at 0x000002B1D75C7500, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835193} normal block at 0x000002B1D75C7490, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835182} normal block at 0x000002B1D75C7810, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835151} normal block at 0x000002B1D578B1E0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835138} normal block at 0x000002B1D575D660, 8 bytes long.
 Data: <  &#213;&#213;&#177;   > 00 00 D5 D5 B1 02 00 00 
{3833985} normal block at 0x000002B1D575D070, 8 bytes long.
 Data: <p&#235;C&#215;&#177;   > 70 EB 43 D7 B1 02 00 00 
..\zip\boinc_zip.cpp(122) : {324} normal block at 0x000002B1D5758E10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x000002B1D57598D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{308} normal block at 0x000002B1D5768510, 16 bytes long.
 Data: < &#142;v&#213;&#177;           > 98 8E 76 D5 B1 02 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000002B1D57684C0, 16 bytes long.
 Data: <p&#142;v&#213;&#177;           > 70 8E 76 D5 B1 02 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x000002B1D5761190, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{305} normal block at 0x000002B1D5768470, 16 bytes long.
 Data: <H&#142;v&#213;&#177;           > 48 8E 76 D5 B1 02 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000002B1D57683D0, 16 bytes long.
 Data: < &#142;v&#213;&#177;           > 20 8E 76 D5 B1 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000002B1D5767D90, 16 bytes long.
 Data: <&#248; v&#213;&#177;           > F8 8D 76 D5 B1 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000002B1D5767E30, 16 bytes long.
 Data: <&#208; v&#213;&#177;           > D0 8D 76 D5 B1 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000002B1D5766270, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{300} normal block at 0x000002B1D5768380, 16 bytes long.
 Data: <&#168; u&#213;&#177;           > A8 07 75 D5 B1 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002B1D5761AF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{298} normal block at 0x000002B1D5768790, 16 bytes long.
 Data: <  u&#213;&#177;           > 80 07 75 D5 B1 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002B1D5767ED0, 16 bytes long.
 Data: <X u&#213;&#177;           > 58 07 75 D5 B1 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002B1D5768B00, 16 bytes long.
 Data: <0 u&#213;&#177;           > 30 07 75 D5 B1 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002B1D5768330, 16 bytes long.
 Data: <  u&#213;&#177;           > 08 07 75 D5 B1 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002B1D57686A0, 16 bytes long.
 Data: <&#224; u&#213;&#177;           > E0 06 75 D5 B1 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002B1D57682E0, 16 bytes long.
 Data: <&#184; u&#213;&#177;           > B8 06 75 D5 B1 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002B1D5760EF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{290} normal block at 0x000002B1D57686F0, 16 bytes long.
 Data: <  u&#213;&#177;           > 90 06 75 D5 B1 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002B1D5750690, 320 bytes long.
 Data: <&#240;&#134;v&#213;&#177;   &#240; v&#213;&#177;   > F0 86 76 D5 B1 02 00 00 F0 0E 76 D5 B1 02 00 00 
{288} normal block at 0x000002B1D5768650, 16 bytes long.
 Data: <&#176; v&#213;&#177;           > B0 8D 76 D5 B1 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002B1D5768740, 16 bytes long.
 Data: <  v&#213;&#177;           > 88 8D 76 D5 B1 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002B1D5760F50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{285} normal block at 0x000002B1D5767D40, 16 bytes long.
 Data: <` v&#213;&#177;           > 60 8D 76 D5 B1 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002B1D5760E30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{283} normal block at 0x000002B1D5768240, 16 bytes long.
 Data: <&#168;&#140;v&#213;&#177;           > A8 8C 76 D5 B1 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002B1D5767BB0, 16 bytes long.
 Data: < &#140;v&#213;&#177;           > 80 8C 76 D5 B1 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002B1D5768150, 16 bytes long.
 Data: <X&#140;v&#213;&#177;           > 58 8C 76 D5 B1 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002B1D57689C0, 16 bytes long.
 Data: <0&#140;v&#213;&#177;           > 30 8C 76 D5 B1 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002B1D57681F0, 16 bytes long.
 Data: < &#140;v&#213;&#177;           > 08 8C 76 D5 B1 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002B1D5768970, 16 bytes long.
 Data: <&#224;&#139;v&#213;&#177;           > E0 8B 76 D5 B1 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002B1D5767C50, 16 bytes long.
 Data: < bv&#213;&#177;           > 00 62 76 D5 B1 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002B1D5766200, 40 bytes long.
 Data: <P|v&#213;&#177;   &#224;&#177;x&#213;&#177;   > 50 7C 76 D5 B1 02 00 00 E0 B1 78 D5 B1 02 00 00 
{274} normal block at 0x000002B1D57681A0, 16 bytes long.
 Data: <&#192;&#139;v&#213;&#177;           > C0 8B 76 D5 B1 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002B1D5768100, 16 bytes long.
 Data: < &#139;v&#213;&#177;           > 98 8B 76 D5 B1 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002B1D57618B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{271} normal block at 0x000002B1D5768290, 16 bytes long.
 Data: <p&#139;v&#213;&#177;           > 70 8B 76 D5 B1 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002B1D5768B70, 992 bytes long.
 Data: < &#130;v&#213;&#177;   &#176; v&#213;&#177;   > 90 82 76 D5 B1 02 00 00 B0 18 76 D5 B1 02 00 00 
{106} normal block at 0x000002B1D5761B50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{105} normal block at 0x000002B1D575CA30, 16 bytes long.
 Data: < av&#213;&#177;           > 90 61 76 D5 B1 02 00 00 00 00 00 00 00 00 00 00 
{104} normal block at 0x000002B1D5766190, 40 bytes long.
 Data: <0&#202;u&#213;&#177;   P v&#213;&#177;   > 30 CA 75 D5 B1 02 00 00 50 1B 76 D5 B1 02 00 00 
{83} normal block at 0x000002B1D575D570, 16 bytes long.
 Data: < &#234;&#242;i&#246;           > 80 EA F2 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000002B1D575D480, 16 bytes long.
 Data: <@&#233;&#242;i&#246;           > 40 E9 F2 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000002B1D575D4D0, 16 bytes long.
 Data: <&#248;W&#239;i&#246;           > F8 57 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000002B1D575D2A0, 16 bytes long.
 Data: <&#216;W&#239;i&#246;           > D8 57 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000002B1D575CEE0, 16 bytes long.
 Data: <P &#239;i&#246;           > 50 04 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000002B1D575D430, 16 bytes long.
 Data: <0 &#239;i&#246;           > 30 04 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000002B1D575CC10, 16 bytes long.
 Data: <&#224; &#239;i&#246;           > E0 02 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000002B1D575D390, 16 bytes long.
 Data: <  &#239;i&#246;           > 10 04 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000002B1D575D520, 16 bytes long.
 Data: <p &#239;i&#246;           > 70 04 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002B1D575D5C0, 16 bytes long.
 Data: < &#192;&#237;i&#246;           > 18 C0 ED 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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