Task 38619336

Name hif2a_2_A32_A17_r0_3-QUICO_ATM_OpenFF_NAGL_hif2a_2-2-6-RND5653_0
Workunit 31570711
Created 18 Apr 2026, 21:04:03 UTC
Sent 18 Apr 2026, 21:04:08 UTC
Report deadline 23 Apr 2026, 21:04:08 UTC
Received 19 Apr 2026, 10:20:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651977
Run time 2 hours 50 min 48 sec
CPU time 2 hours 41 min 20 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 84,050.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 474.82 MB
Peak swap size 12.78 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
09:00:20 (31076): wrapper (7.9.26016): starting
09:00:20 (31076): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A17_0.pdb
QB_A32_A17_0.xml
QB_A32_A17.inpcrd
QB_A32_A17_input.yaml
QB_A32_A17.pdb
QB_A32_A17.prmtop
QB_A32_A17_sys.xml
run.bat
run.sh
09:00:21 (31076): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:00:21 (31076): 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:\BOINC\004\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 'c:\BOINC\004\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
12:20:04 (31076): C:/Windows/system32/cmd.exe exited; CPU time 9680.968750
12:20:04 (31076): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 356902993 bytes.
Dumping objects ->
{3835245} normal block at 0x000001AC930D60B0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835234} normal block at 0x000001AC94EA5490, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835223} normal block at 0x000001AC94EA5F10, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835212} normal block at 0x000001AC94EA59D0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835201} normal block at 0x000001AC94EA5D30, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835170} normal block at 0x000001AC930D6190, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835159} normal block at 0x000001AC9311F690, 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) : {3835156} normal block at 0x000001AC930CCF00, 8 bytes long.
 Data: <   &#147;&#172;   > 00 00 06 93 AC 01 00 00 
{3834543} normal block at 0x000001AC9311F4F0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833941} normal block at 0x000001AC930CCEB0, 8 bytes long.
 Data: < &#213; &#147;&#172;   > 00 D5 0B 93 AC 01 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x000001AC930C0A30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001AC930C2370, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{286} normal block at 0x000001AC930D4AF0, 16 bytes long.
 Data: < ^ &#147;&#172;           > 18 5E 0D 93 AC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001AC930D4A50, 16 bytes long.
 Data: <&#240;] &#147;&#172;           > F0 5D 0D 93 AC 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001AC930D1050, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{283} normal block at 0x000001AC930D5630, 16 bytes long.
 Data: <&#200;] &#147;&#172;           > C8 5D 0D 93 AC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001AC930D4BE0, 16 bytes long.
 Data: <&#160;] &#147;&#172;           > A0 5D 0D 93 AC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001AC930D5310, 16 bytes long.
 Data: <x] &#147;&#172;           > 78 5D 0D 93 AC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001AC930D4910, 16 bytes long.
 Data: <P] &#147;&#172;           > 50 5D 0D 93 AC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001AC930D65F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{278} normal block at 0x000001AC930D4FF0, 16 bytes long.
 Data: <8  &#147;&#172;           > 38 05 0C 93 AC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001AC930D1110, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{276} normal block at 0x000001AC930D55E0, 16 bytes long.
 Data: <   &#147;&#172;           > 10 05 0C 93 AC 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001AC930D5590, 16 bytes long.
 Data: <&#232;  &#147;&#172;           > E8 04 0C 93 AC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001AC930D4C80, 16 bytes long.
 Data: <&#192;  &#147;&#172;           > C0 04 0C 93 AC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001AC930D54F0, 16 bytes long.
 Data: <   &#147;&#172;           > 98 04 0C 93 AC 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001AC930D5540, 16 bytes long.
 Data: <p  &#147;&#172;           > 70 04 0C 93 AC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001AC930D4AA0, 16 bytes long.
 Data: <H  &#147;&#172;           > 48 04 0C 93 AC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001AC930D0810, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{268} normal block at 0x000001AC930D4A00, 16 bytes long.
 Data: <   &#147;&#172;           > 20 04 0C 93 AC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001AC930C0420, 320 bytes long.
 Data: < J &#147;&#172;      &#147;&#172;   > 00 4A 0D 93 AC 01 00 00 10 08 0D 93 AC 01 00 00 
{266} normal block at 0x000001AC930D50E0, 16 bytes long.
 Data: <0] &#147;&#172;           > 30 5D 0D 93 AC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001AC930D52C0, 16 bytes long.
 Data: < ] &#147;&#172;           > 08 5D 0D 93 AC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001AC930D0BD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{263} normal block at 0x000001AC930D5400, 16 bytes long.
 Data: <&#224;\ &#147;&#172;           > E0 5C 0D 93 AC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001AC930D0CF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{261} normal block at 0x000001AC930D5360, 16 bytes long.
 Data: <(\ &#147;&#172;           > 28 5C 0D 93 AC 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001AC930D4D70, 16 bytes long.
 Data: < \ &#147;&#172;           > 00 5C 0D 93 AC 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001AC930D49B0, 16 bytes long.
 Data: <&#216;[ &#147;&#172;           > D8 5B 0D 93 AC 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001AC930D4F50, 16 bytes long.
 Data: <&#176;[ &#147;&#172;           > B0 5B 0D 93 AC 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001AC930D5270, 16 bytes long.
 Data: < [ &#147;&#172;           > 88 5B 0D 93 AC 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001AC930D4CD0, 16 bytes long.
 Data: <`[ &#147;&#172;           > 60 5B 0D 93 AC 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001AC930D48C0, 16 bytes long.
 Data: <&#160;&#190; &#147;&#172;           > A0 BE 0B 93 AC 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001AC930BBEA0, 40 bytes long.
 Data: <&#192;H &#147;&#172;    a &#147;&#172;   > C0 48 0D 93 AC 01 00 00 90 61 0D 93 AC 01 00 00 
{252} normal block at 0x000001AC930D4FA0, 16 bytes long.
 Data: <@[ &#147;&#172;           > 40 5B 0D 93 AC 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001AC930D4870, 16 bytes long.
 Data: < [ &#147;&#172;           > 18 5B 0D 93 AC 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001AC930D0450, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{249} normal block at 0x000001AC930D5220, 16 bytes long.
 Data: <&#240;Z &#147;&#172;           > F0 5A 0D 93 AC 01 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x000001AC930D5AF0, 992 bytes long.
 Data: < R &#147;&#172;   P  &#147;&#172;   > 20 52 0D 93 AC 01 00 00 50 04 0D 93 AC 01 00 00 
{84} normal block at 0x000001AC930D0930, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{83} normal block at 0x000001AC930CD7C0, 16 bytes long.
 Data: <p&#196; &#147;&#172;           > 70 C4 0B 93 AC 01 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000001AC930BC470, 40 bytes long.
 Data: <&#192;&#215; &#147;&#172;   0	 &#147;&#172;   > C0 D7 0C 93 AC 01 00 00 30 09 0D 93 AC 01 00 00 
{61} normal block at 0x000001AC930CDA40, 16 bytes long.
 Data: < &#234;&#164;&#209;&#247;           > 80 EA A4 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001AC930CD4A0, 16 bytes long.
 Data: <@&#233;&#164;&#209;&#247;           > 40 E9 A4 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001AC930CD630, 16 bytes long.
 Data: <&#248;W&#161;&#209;&#247;           > F8 57 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001AC930CCE60, 16 bytes long.
 Data: <&#216;W&#161;&#209;&#247;           > D8 57 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001AC930CD5E0, 16 bytes long.
 Data: <P &#161;&#209;&#247;           > 50 04 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001AC930CD770, 16 bytes long.
 Data: <0 &#161;&#209;&#247;           > 30 04 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001AC930CD6D0, 16 bytes long.
 Data: <&#224; &#161;&#209;&#247;           > E0 02 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001AC930CD9A0, 16 bytes long.
 Data: <  &#161;&#209;&#247;           > 10 04 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001AC930CCDC0, 16 bytes long.
 Data: <p &#161;&#209;&#247;           > 70 04 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x000001AC930CD720, 16 bytes long.
 Data: < &#192;&#159;&#209;&#247;           > 18 C0 9F D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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