Task 38619143

Name hif2a_2_A04_A15_r0_2-QUICO_ATM_OpenFF_NAGL_hif2a_2-2-6-RND3946_0
Workunit 31570543
Created 18 Apr 2026, 19:07:04 UTC
Sent 18 Apr 2026, 19:07:11 UTC
Report deadline 23 Apr 2026, 19:07:11 UTC
Received 18 Apr 2026, 23:52:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639302
Run time 3 hours 37 min 36 sec
CPU time 3 hours 20 min 6 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,739.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 465.19 MB
Peak swap size 6.49 GB
Peak disk usage 2.93 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
22:15:44 (15248): wrapper (7.9.26016): starting
22:15:44 (15248): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A15_0.pdb
QB_A04_A15_0.xml
QB_A04_A15.inpcrd
QB_A04_A15_input.yaml
QB_A04_A15.pdb
QB_A04_A15.prmtop
QB_A04_A15_sys.xml
run.bat
run.sh
22:15:45 (15248): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:15:45 (15248): 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
01:52:17 (15248): C:/Windows/system32/cmd.exe exited; CPU time 12006.343750
01:52:17 (15248): 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: 185986475 bytes.
Dumping objects ->
{3835276} normal block at 0x000001E54BA00990, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x000001E54BA01560, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x000001E54BA011E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835243} normal block at 0x000001E54BA01170, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x000001E54BA00920, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835201} normal block at 0x000001E54BAAC670, 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) : {3835188} normal block at 0x000001E549F97D70, 8 bytes long.
 Data: <  &#244;I&#229;   > 00 00 F4 49 E5 01 00 00 
{3833947} normal block at 0x000001E549F97230, 8 bytes long.
 Data: <&#192;i&#188;K&#229;   > C0 69 BC 4B E5 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001E549FA1F90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E549F8B050, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000001E549FA30C0, 16 bytes long.
 Data: <&#184;B&#250;I&#229;           > B8 42 FA 49 E5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E549FA3070, 16 bytes long.
 Data: < B&#250;I&#229;           > 90 42 FA 49 E5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E549F9D780, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000001E549FA3020, 16 bytes long.
 Data: <hB&#250;I&#229;           > 68 42 FA 49 E5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E549FA3CF0, 16 bytes long.
 Data: <@B&#250;I&#229;           > 40 42 FA 49 E5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E549FA3CA0, 16 bytes long.
 Data: < B&#250;I&#229;           > 18 42 FA 49 E5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E549FA3890, 16 bytes long.
 Data: <&#240;A&#250;I&#229;           > F0 41 FA 49 E5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E549F9C1F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000001E549FA3610, 16 bytes long.
 Data: <h.&#250;I&#229;           > 68 2E FA 49 E5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E549F9DA80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000001E549FA3A20, 16 bytes long.
 Data: <@.&#250;I&#229;           > 40 2E FA 49 E5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E549FA3ED0, 16 bytes long.
 Data: < .&#250;I&#229;           > 18 2E FA 49 E5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E549FA35C0, 16 bytes long.
 Data: <&#240;-&#250;I&#229;           > F0 2D FA 49 E5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E549FA34D0, 16 bytes long.
 Data: <&#200;-&#250;I&#229;           > C8 2D FA 49 E5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E549FA3E80, 16 bytes long.
 Data: <&#160;-&#250;I&#229;           > A0 2D FA 49 E5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E549FA3C50, 16 bytes long.
 Data: <x-&#250;I&#229;           > 78 2D FA 49 E5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E549F9DF00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000001E549FA3E30, 16 bytes long.
 Data: <P-&#250;I&#229;           > 50 2D FA 49 E5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E549FA2D50, 320 bytes long.
 Data: <0>&#250;I&#229;    &#223;&#249;I&#229;   > 30 3E FA 49 E5 01 00 00 00 DF F9 49 E5 01 00 00 
{269} normal block at 0x000001E549FA3160, 16 bytes long.
 Data: <&#208;A&#250;I&#229;           > D0 41 FA 49 E5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E549FA39D0, 16 bytes long.
 Data: <&#168;A&#250;I&#229;           > A8 41 FA 49 E5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E549F9DD80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000001E549FA37F0, 16 bytes long.
 Data: < A&#250;I&#229;           > 80 41 FA 49 E5 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E549F9D420, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000001E549FA3520, 16 bytes long.
 Data: <&#200;@&#250;I&#229;           > C8 40 FA 49 E5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E549FA37A0, 16 bytes long.
 Data: <&#160;@&#250;I&#229;           > A0 40 FA 49 E5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E549FA38E0, 16 bytes long.
 Data: <x@&#250;I&#229;           > 78 40 FA 49 E5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E549FA31B0, 16 bytes long.
 Data: <P@&#250;I&#229;           > 50 40 FA 49 E5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E549FA3430, 16 bytes long.
 Data: <(@&#250;I&#229;           > 28 40 FA 49 E5 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E549FA3DE0, 16 bytes long.
 Data: < @&#250;I&#229;           > 00 40 FA 49 E5 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E549FA3570, 16 bytes long.
 Data: <p&#190;&#249;I&#229;           > 70 BE F9 49 E5 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001E549F9BE70, 40 bytes long.
 Data: <p5&#250;I&#229;   p&#198;&#170;K&#229;   > 70 35 FA 49 E5 01 00 00 70 C6 AA 4B E5 01 00 00 
{255} normal block at 0x000001E549FA3C00, 16 bytes long.
 Data: <&#224;?&#250;I&#229;           > E0 3F FA 49 E5 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001E549FA3750, 16 bytes long.
 Data: <&#184;?&#250;I&#229;           > B8 3F FA 49 E5 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001E549F9DFC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000001E549FA3D40, 16 bytes long.
 Data: < ?&#250;I&#229;           > 90 3F FA 49 E5 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001E549FA3F90, 992 bytes long.
 Data: <@=&#250;I&#229;   &#192;&#223;&#249;I&#229;   > 40 3D FA 49 E5 01 00 00 C0 DF F9 49 E5 01 00 00 
{87} normal block at 0x000001E549F9DDE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000001E549F97910, 16 bytes long.
 Data: < &#190;&#249;I&#229;           > 00 BE F9 49 E5 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001E549F9BE00, 40 bytes long.
 Data: < y&#249;I&#229;   &#224;&#221;&#249;I&#229;   > 10 79 F9 49 E5 01 00 00 E0 DD F9 49 E5 01 00 00 
{64} normal block at 0x000001E549F97000, 16 bytes long.
 Data: < &#234;O &#247;           > 80 EA 4F 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E549F97730, 16 bytes long.
 Data: <@&#233;O &#247;           > 40 E9 4F 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E549F975F0, 16 bytes long.
 Data: <&#248;WL &#247;           > F8 57 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E549F97820, 16 bytes long.
 Data: <&#216;WL &#247;           > D8 57 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E549F97BE0, 16 bytes long.
 Data: <P L &#247;           > 50 04 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E549F97A00, 16 bytes long.
 Data: <0 L &#247;           > 30 04 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001E549F97550, 16 bytes long.
 Data: <&#224; L &#247;           > E0 02 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001E549F97B40, 16 bytes long.
 Data: <  L &#247;           > 10 04 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001E549F97500, 16 bytes long.
 Data: <p L &#247;           > 70 04 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001E549F977D0, 16 bytes long.
 Data: < &#192;J &#247;           > 18 C0 4A 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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