Task 38611788

Name hif2a_A39_A05_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-1-6-RND6494_0
Workunit 31564473
Created 15 Apr 2026, 23:23:59 UTC
Sent 15 Apr 2026, 23:24:05 UTC
Report deadline 20 Apr 2026, 23:24:05 UTC
Received 19 Apr 2026, 7:52:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 606795
Run time 12 hours 10 min 34 sec
CPU time 12 hours 10 min 34 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,744.79 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 404.68 MB
Peak swap size 4.95 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
13:24:28 (32452): wrapper (7.9.26016): starting
13:24:28 (32452): 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
13:24:29 (32452): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:24:29 (32452): 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
01:52:28 (32452): C:/Windows/system32/cmd.exe exited; CPU time 43834.078125
01:52:28 (32452): 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: 940086399 bytes.
Dumping objects ->
{3835230} normal block at 0x000002A477328C00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835219} normal block at 0x000002A4756C0470, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x000002A4756C0320, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835197} normal block at 0x000002A4756C02B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x000002A4756C0240, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835155} normal block at 0x000002A477333EC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835144} normal block at 0x000002A475729FB0, 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) : {3835141} normal block at 0x000002A4756BD4F0, 8 bytes long.
 Data: <  hu&#164;   > 00 00 68 75 A4 02 00 00 
{3834541} normal block at 0x000002A47572A220, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000002A4756BD1D0, 8 bytes long.
 Data: < &#216;ju&#164;   > 00 D8 6A 75 A4 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002A4756B2490, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002A4756AF350, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000002A4756C56D0, 16 bytes long.
 Data: <Xelu&#164;           > 58 65 6C 75 A4 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002A4756C5D60, 16 bytes long.
 Data: <0elu&#164;           > 30 65 6C 75 A4 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002A4756C0FE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000002A4756C5860, 16 bytes long.
 Data: < elu&#164;           > 08 65 6C 75 A4 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002A4756C5D10, 16 bytes long.
 Data: <&#224;dlu&#164;           > E0 64 6C 75 A4 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002A4756C61C0, 16 bytes long.
 Data: <&#184;dlu&#164;           > B8 64 6C 75 A4 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002A4756C5C70, 16 bytes long.
 Data: < dlu&#164;           > 90 64 6C 75 A4 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002A4756C00F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000002A4756C5CC0, 16 bytes long.
 Data: <h ku&#164;           > 68 02 6B 75 A4 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002A4756C0DA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000002A4756C5680, 16 bytes long.
 Data: <@ ku&#164;           > 40 02 6B 75 A4 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002A4756C5EA0, 16 bytes long.
 Data: <  ku&#164;           > 18 02 6B 75 A4 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002A4756C5630, 16 bytes long.
 Data: <&#240; ku&#164;           > F0 01 6B 75 A4 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A4756C5590, 16 bytes long.
 Data: <&#200; ku&#164;           > C8 01 6B 75 A4 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002A4756C59F0, 16 bytes long.
 Data: <&#160; ku&#164;           > A0 01 6B 75 A4 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002A4756C5EF0, 16 bytes long.
 Data: <x ku&#164;           > 78 01 6B 75 A4 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002A4756C1760, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000002A4756C54F0, 16 bytes long.
 Data: <P ku&#164;           > 50 01 6B 75 A4 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002A4756B0150, 320 bytes long.
 Data: <&#240;Tlu&#164;   ` lu&#164;   > F0 54 6C 75 A4 02 00 00 60 17 6C 75 A4 02 00 00 
{275} normal block at 0x000002A4756C5B30, 16 bytes long.
 Data: <pdlu&#164;           > 70 64 6C 75 A4 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002A4756C59A0, 16 bytes long.
 Data: <Hdlu&#164;           > 48 64 6C 75 A4 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002A4756C0B00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000002A4756C5BD0, 16 bytes long.
 Data: < dlu&#164;           > 20 64 6C 75 A4 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A4756C0F80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000002A4756C5810, 16 bytes long.
 Data: <hclu&#164;           > 68 63 6C 75 A4 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A4756C5540, 16 bytes long.
 Data: <@clu&#164;           > 40 63 6C 75 A4 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002A4756C55E0, 16 bytes long.
 Data: < clu&#164;           > 18 63 6C 75 A4 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A4756C58B0, 16 bytes long.
 Data: <&#240;blu&#164;           > F0 62 6C 75 A4 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A4756C5AE0, 16 bytes long.
 Data: <&#200;blu&#164;           > C8 62 6C 75 A4 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002A4756C53B0, 16 bytes long.
 Data: <&#160;blu&#164;           > A0 62 6C 75 A4 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002A4756C5B80, 16 bytes long.
 Data: <  lu&#164;           > 80 07 6C 75 A4 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002A4756C0780, 40 bytes long.
 Data: < [lu&#164;   &#192;>3w&#164;   > 80 5B 6C 75 A4 02 00 00 C0 3E 33 77 A4 02 00 00 
{261} normal block at 0x000002A4756C5A90, 16 bytes long.
 Data: < blu&#164;           > 80 62 6C 75 A4 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002A4756C6170, 16 bytes long.
 Data: <Xblu&#164;           > 58 62 6C 75 A4 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002A4756C10A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000002A4756C6080, 16 bytes long.
 Data: <0blu&#164;           > 30 62 6C 75 A4 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002A4756C6230, 992 bytes long.
 Data: < `lu&#164;   &#160; lu&#164;   > 80 60 6C 75 A4 02 00 00 A0 10 6C 75 A4 02 00 00 
{93} normal block at 0x000002A4756C1520, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000002A4756BD8B0, 16 bytes long.
 Data: <&#160;&#193;ju&#164;           > A0 C1 6A 75 A4 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002A4756AC1A0, 40 bytes long.
 Data: <&#176;&#216;ku&#164;     lu&#164;   > B0 D8 6B 75 A4 02 00 00 20 15 6C 75 A4 02 00 00 
{70} normal block at 0x000002A4756BD3B0, 16 bytes long.
 Data: < &#234;&#247;&#130;&#247;           > 80 EA F7 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002A4756BD810, 16 bytes long.
 Data: <@&#233;&#247;&#130;&#247;           > 40 E9 F7 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002A4756BDC70, 16 bytes long.
 Data: <&#248;W&#244;&#130;&#247;           > F8 57 F4 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002A4756BDD60, 16 bytes long.
 Data: <&#216;W&#244;&#130;&#247;           > D8 57 F4 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002A4756BD680, 16 bytes long.
 Data: <P &#244;&#130;&#247;           > 50 04 F4 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002A4756BD630, 16 bytes long.
 Data: <0 &#244;&#130;&#247;           > 30 04 F4 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002A4756BD5E0, 16 bytes long.
 Data: <&#224; &#244;&#130;&#247;           > E0 02 F4 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002A4756BD7C0, 16 bytes long.
 Data: <  &#244;&#130;&#247;           > 10 04 F4 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002A4756BDDB0, 16 bytes long.
 Data: <p &#244;&#130;&#247;           > 70 04 F4 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002A4756BDBD0, 16 bytes long.
 Data: < &#192;&#242;&#130;&#247;           > 18 C0 F2 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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