Task 38619126

Name hif2a_2_A39_A05_r0_1-QUICO_ATM_OpenFF_NAGL_hif2a_2-2-6-RND3953_0
Workunit 31570528
Created 18 Apr 2026, 18:57:38 UTC
Sent 18 Apr 2026, 18:57:40 UTC
Report deadline 23 Apr 2026, 18:57:40 UTC
Received 19 Apr 2026, 2:11:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618813
Run time 3 hours 22 min 25 sec
CPU time 3 hours 21 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 86,024.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 474.02 MB
Peak swap size 12.78 GB
Peak disk usage 3.21 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
18:49:38 (8756): wrapper (7.9.26016): starting
18:49:38 (8756): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A05_0.pdb
QB_A39_A05_0.xml
QB_A39_A05.inpcrd
QB_A39_A05_input.yaml
QB_A39_A05.pdb
QB_A39_A05.prmtop
QB_A39_A05_sys.xml
run.bat
run.sh
18:49:39 (8756): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:49:39 (8756): 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
22:11:03 (8756): C:/Windows/system32/cmd.exe exited; CPU time 12075.484375
22:11:03 (8756): 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: 362904881 bytes.
Dumping objects ->
{3835426} normal block at 0x000001E820A4EE80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835415} normal block at 0x000001E820A4ECC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835404} normal block at 0x000001E820A4F430, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835393} normal block at 0x000001E820A4EF60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835382} normal block at 0x000001E820A4E780, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835351} normal block at 0x000001E820A4D640, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835340} normal block at 0x000001E820A83E70, 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) : {3835337} normal block at 0x000001E820A1E3B0, 8 bytes long.
 Data: <  Y"&#232;   > 00 00 59 22 E8 01 00 00 
{3834683} normal block at 0x000001E820A84690, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834035} normal block at 0x000001E820A1DEB0, 8 bytes long.
 Data: <&#240;&#137;&#140;"&#232;   > F0 89 8C 22 E8 01 00 00 
..\zip\boinc_zip.cpp(122) : {349} normal block at 0x000001E820A0E510, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{334} normal block at 0x000001E820A13B90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{333} normal block at 0x000001E820A2AA40, 16 bytes long.
 Data: <x&#179;&#162; &#232;           > 78 B3 A2 20 E8 01 00 00 00 00 00 00 00 00 00 00 
{332} normal block at 0x000001E820A2A270, 16 bytes long.
 Data: <P&#179;&#162; &#232;           > 50 B3 A2 20 E8 01 00 00 00 00 00 00 00 00 00 00 
{331} normal block at 0x000001E820A1CE10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{330} normal block at 0x000001E820A2A9A0, 16 bytes long.
 Data: <(&#179;&#162; &#232;           > 28 B3 A2 20 E8 01 00 00 00 00 00 00 00 00 00 00 
{329} normal block at 0x000001E820A2A360, 16 bytes long.
 Data: < &#179;&#162; &#232;           > 00 B3 A2 20 E8 01 00 00 00 00 00 00 00 00 00 00 
{328} normal block at 0x000001E820A2AEF0, 16 bytes long.
 Data: <&#216;&#178;&#162; &#232;           > D8 B2 A2 20 E8 01 00 00 00 00 00 00 00 00 00 00 
{327} normal block at 0x000001E820A2AE00, 16 bytes long.
 Data: <&#176;&#178;&#162; &#232;           > B0 B2 A2 20 E8 01 00 00 00 00 00 00 00 00 00 00 
{326} normal block at 0x000001E820A24960, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{325} normal block at 0x000001E820A2AD60, 16 bytes long.
 Data: <&#200;&#138;&#162; &#232;           > C8 8A A2 20 E8 01 00 00 00 00 00 00 00 00 00 00 
{324} normal block at 0x000001E820A1C630, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{323} normal block at 0x000001E820A2A310, 16 bytes long.
 Data: <&#160;&#138;&#162; &#232;           > A0 8A A2 20 E8 01 00 00 00 00 00 00 00 00 00 00 
{321} normal block at 0x000001E820A2A900, 16 bytes long.
 Data: <x&#138;&#162; &#232;           > 78 8A A2 20 E8 01 00 00 00 00 00 00 00 00 00 00 
{320} normal block at 0x000001E820A2A5E0, 16 bytes long.
 Data: <P&#138;&#162; &#232;           > 50 8A A2 20 E8 01 00 00 00 00 00 00 00 00 00 00 
{319} normal block at 0x000001E820A2A130, 16 bytes long.
 Data: <(&#138;&#162; &#232;           > 28 8A A2 20 E8 01 00 00 00 00 00 00 00 00 00 00 
{318} normal block at 0x000001E820A2A0E0, 16 bytes long.
 Data: < &#138;&#162; &#232;           > 00 8A A2 20 E8 01 00 00 00 00 00 00 00 00 00 00 
{317} normal block at 0x000001E820A2AD10, 16 bytes long.
 Data: <&#216;&#137;&#162; &#232;           > D8 89 A2 20 E8 01 00 00 00 00 00 00 00 00 00 00 
{316} normal block at 0x000001E820A1C5D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{315} normal block at 0x000001E820A2A180, 16 bytes long.
 Data: <&#176;&#137;&#162; &#232;           > B0 89 A2 20 E8 01 00 00 00 00 00 00 00 00 00 00 
{314} normal block at 0x000001E820A289B0, 320 bytes long.
 Data: < &#161;&#162; &#232;   &#208;&#197;&#161; &#232;   > 80 A1 A2 20 E8 01 00 00 D0 C5 A1 20 E8 01 00 00 
{313} normal block at 0x000001E820A2AC20, 16 bytes long.
 Data: < &#178;&#162; &#232;           > 90 B2 A2 20 E8 01 00 00 00 00 00 00 00 00 00 00 
{312} normal block at 0x000001E820A2A720, 16 bytes long.
 Data: <h&#178;&#162; &#232;           > 68 B2 A2 20 E8 01 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x000001E820A1CED0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{310} normal block at 0x000001E820A2A6D0, 16 bytes long.
 Data: <@&#178;&#162; &#232;           > 40 B2 A2 20 E8 01 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x000001E820A1CC90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{308} normal block at 0x000001E820A2A950, 16 bytes long.
 Data: < &#177;&#162; &#232;           > 88 B1 A2 20 E8 01 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000001E820A2ACC0, 16 bytes long.
 Data: <`&#177;&#162; &#232;           > 60 B1 A2 20 E8 01 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x000001E820A2AB80, 16 bytes long.
 Data: <8&#177;&#162; &#232;           > 38 B1 A2 20 E8 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000001E820A2AEA0, 16 bytes long.
 Data: < &#177;&#162; &#232;           > 10 B1 A2 20 E8 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001E820A2A220, 16 bytes long.
 Data: <&#232;&#176;&#162; &#232;           > E8 B0 A2 20 E8 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001E820A2A7C0, 16 bytes long.
 Data: <&#192;&#176;&#162; &#232;           > C0 B0 A2 20 E8 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001E820A2A400, 16 bytes long.
 Data: <&#208;I&#162; &#232;           > D0 49 A2 20 E8 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001E820A249D0, 40 bytes long.
 Data: < &#164;&#162; &#232;   @&#214;&#164; &#232;   > 00 A4 A2 20 E8 01 00 00 40 D6 A4 20 E8 01 00 00 
{299} normal block at 0x000001E820A2AFE0, 16 bytes long.
 Data: <&#160;&#176;&#162; &#232;           > A0 B0 A2 20 E8 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001E820A2AF90, 16 bytes long.
 Data: <x&#176;&#162; &#232;           > 78 B0 A2 20 E8 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001E820A1CBD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{296} normal block at 0x000001E820A2A1D0, 16 bytes long.
 Data: <P&#176;&#162; &#232;           > 50 B0 A2 20 E8 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E820A2B050, 992 bytes long.
 Data: <&#208;&#161;&#162; &#232;   &#208;&#203;&#161; &#232;   > D0 A1 A2 20 E8 01 00 00 D0 CB A1 20 E8 01 00 00 
{131} normal block at 0x000001E820A1C2D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{130} normal block at 0x000001E820A1E2C0, 16 bytes long.
 Data: < H&#162; &#232;           > 80 48 A2 20 E8 01 00 00 00 00 00 00 00 00 00 00 
{129} normal block at 0x000001E820A24880, 40 bytes long.
 Data: <&#192;&#226;&#161; &#232;   &#208;&#194;&#161; &#232;   > C0 E2 A1 20 E8 01 00 00 D0 C2 A1 20 E8 01 00 00 
{108} normal block at 0x000001E820A1E310, 16 bytes long.
 Data: < &#234;Ov&#246;           > 80 EA 4F 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{107} normal block at 0x000001E820A1D820, 16 bytes long.
 Data: <@&#233;Ov&#246;           > 40 E9 4F 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{106} normal block at 0x000001E820A1DDC0, 16 bytes long.
 Data: <&#248;WLv&#246;           > F8 57 4C 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{105} normal block at 0x000001E820A1E0E0, 16 bytes long.
 Data: <&#216;WLv&#246;           > D8 57 4C 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{104} normal block at 0x000001E820A1E360, 16 bytes long.
 Data: <P Lv&#246;           > 50 04 4C 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{103} normal block at 0x000001E820A1DAF0, 16 bytes long.
 Data: <0 Lv&#246;           > 30 04 4C 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{102} normal block at 0x000001E820A1E090, 16 bytes long.
 Data: <&#224; Lv&#246;           > E0 02 4C 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{101} normal block at 0x000001E820A1DE60, 16 bytes long.
 Data: <  Lv&#246;           > 10 04 4C 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{100} normal block at 0x000001E820A1D7D0, 16 bytes long.
 Data: <p Lv&#246;           > 70 04 4C 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x000001E820A1DAA0, 16 bytes long.
 Data: < &#192;Jv&#246;           > 18 C0 4A 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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