Task 38614595

Name hif2a_2_A17_A25_r0_5-QUICO_ATM_OpenFF_NAGL_hif2a_2-0-6-RND7781_0
Workunit 31566956
Created 17 Apr 2026, 13:41:02 UTC
Sent 17 Apr 2026, 13:41:47 UTC
Report deadline 22 Apr 2026, 13:41:47 UTC
Received 18 Apr 2026, 5:41:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 525469
Run time 3 hours 30 min 53 sec
CPU time 3 hours 27 min
Validate state Valid
Credit 750,000.00
Device peak FLOPS 8,882.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 443.79 MB
Peak swap size 6.47 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:11:04 (55628): wrapper (7.9.26016): starting
19:11:04 (55628): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A25_0.pdb
QB_A17_A25_0.xml
QB_A17_A25.inpcrd
QB_A17_A25_input.yaml
QB_A17_A25.pdb
QB_A17_A25.prmtop
QB_A17_A25_sys.xml
run.bat
run.sh
19:11:05 (55628): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:11:05 (55628): 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
22:40:50 (55628): C:/Windows/system32/cmd.exe exited; CPU time 12420.796875
22:40:50 (55628): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 235805923 bytes.
Dumping objects ->
{3835452} normal block at 0x000001C9FCA36760, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835441} normal block at 0x000001C9FCA36610, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835430} normal block at 0x000001C9FCA365A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835419} normal block at 0x000001C9FCA36530, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835408} normal block at 0x000001C9FCA36370, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835377} normal block at 0x000001C9FE6BDB90, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835366} normal block at 0x000001C9FCA1EA20, 102 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) : {3835363} normal block at 0x000001C9FCA2E3C0, 8 bytes long.
 Data: <  &#231;&#252;&#201;   > 00 00 E7 FC C9 01 00 00 
{3834643} normal block at 0x000001C9FCA1F050, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x000001C9FCA2E4B0, 8 bytes long.
 Data: <0&#212;a&#254;&#201;   > 30 D4 61 FE C9 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001C9FCA22B20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C9FCA1F830, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001C9FCA36B10, 16 bytes long.
 Data: <&#200;{&#163;&#252;&#201;           > C8 7B A3 FC C9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C9FCA370B0, 16 bytes long.
 Data: <&#160;{&#163;&#252;&#201;           > A0 7B A3 FC C9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C9FCA30510, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001C9FCA369D0, 16 bytes long.
 Data: <x{&#163;&#252;&#201;           > 78 7B A3 FC C9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C9FCA36ED0, 16 bytes long.
 Data: <P{&#163;&#252;&#201;           > 50 7B A3 FC C9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C9FCA36F20, 16 bytes long.
 Data: <({&#163;&#252;&#201;           > 28 7B A3 FC C9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C9FCA36D90, 16 bytes long.
 Data: < {&#163;&#252;&#201;           > 00 7B A3 FC C9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C9FCA36220, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001C9FCA36BB0, 16 bytes long.
 Data: <&#248; &#162;&#252;&#201;           > F8 12 A2 FC C9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C9FCA303F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001C9FCA36CA0, 16 bytes long.
 Data: <&#208; &#162;&#252;&#201;           > D0 12 A2 FC C9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C9FCA37740, 16 bytes long.
 Data: <&#168; &#162;&#252;&#201;           > A8 12 A2 FC C9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C9FCA36980, 16 bytes long.
 Data: <  &#162;&#252;&#201;           > 80 12 A2 FC C9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C9FCA373D0, 16 bytes long.
 Data: <X &#162;&#252;&#201;           > 58 12 A2 FC C9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C9FCA37380, 16 bytes long.
 Data: <0 &#162;&#252;&#201;           > 30 12 A2 FC C9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C9FCA37060, 16 bytes long.
 Data: <  &#162;&#252;&#201;           > 08 12 A2 FC C9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C9FCA30F30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001C9FCA36CF0, 16 bytes long.
 Data: <&#224; &#162;&#252;&#201;           > E0 11 A2 FC C9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C9FCA211E0, 320 bytes long.
 Data: <&#240;l&#163;&#252;&#201;   0 &#163;&#252;&#201;   > F0 6C A3 FC C9 01 00 00 30 0F A3 FC C9 01 00 00 
{271} normal block at 0x000001C9FCA36AC0, 16 bytes long.
 Data: <&#224;z&#163;&#252;&#201;           > E0 7A A3 FC C9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C9FCA376F0, 16 bytes long.
 Data: <&#184;z&#163;&#252;&#201;           > B8 7A A3 FC C9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C9FCA310B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001C9FCA368E0, 16 bytes long.
 Data: < z&#163;&#252;&#201;           > 90 7A A3 FC C9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C9FCA305D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001C9FCA36DE0, 16 bytes long.
 Data: <&#216;y&#163;&#252;&#201;           > D8 79 A3 FC C9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C9FCA37650, 16 bytes long.
 Data: <&#176;y&#163;&#252;&#201;           > B0 79 A3 FC C9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C9FCA37790, 16 bytes long.
 Data: < y&#163;&#252;&#201;           > 88 79 A3 FC C9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C9FCA36A70, 16 bytes long.
 Data: <`y&#163;&#252;&#201;           > 60 79 A3 FC C9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C9FCA36C00, 16 bytes long.
 Data: <8y&#163;&#252;&#201;           > 38 79 A3 FC C9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C9FCA37830, 16 bytes long.
 Data: < y&#163;&#252;&#201;           > 10 79 A3 FC C9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C9FCA36F70, 16 bytes long.
 Data: <&#224;c&#163;&#252;&#201;           > E0 63 A3 FC C9 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C9FCA363E0, 40 bytes long.
 Data: <po&#163;&#252;&#201;    &#219;k&#254;&#201;   > 70 6F A3 FC C9 01 00 00 90 DB 6B FE C9 01 00 00 
{257} normal block at 0x000001C9FCA37470, 16 bytes long.
 Data: <&#240;x&#163;&#252;&#201;           > F0 78 A3 FC C9 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001C9FCA36930, 16 bytes long.
 Data: <&#200;x&#163;&#252;&#201;           > C8 78 A3 FC C9 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001C9FCA30AB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001C9FCA37560, 16 bytes long.
 Data: <&#160;x&#163;&#252;&#201;           > A0 78 A3 FC C9 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001C9FCA378A0, 992 bytes long.
 Data: <`u&#163;&#252;&#201;   &#176; &#163;&#252;&#201;   > 60 75 A3 FC C9 01 00 00 B0 0A A3 FC C9 01 00 00 
{89} normal block at 0x000001C9FCA30630, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001C9FCA2E370, 16 bytes long.
 Data: < &#225;&#161;&#252;&#201;           > 90 E1 A1 FC C9 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001C9FCA1E190, 40 bytes long.
 Data: <p&#227;&#162;&#252;&#201;   0 &#163;&#252;&#201;   > 70 E3 A2 FC C9 01 00 00 30 06 A3 FC C9 01 00 00 
{66} normal block at 0x000001C9FCA2E6E0, 16 bytes long.
 Data: < &#234;]g&#247;           > 80 EA 5D 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C9FCA2E230, 16 bytes long.
 Data: <@&#233;]g&#247;           > 40 E9 5D 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C9FCA2E500, 16 bytes long.
 Data: <&#248;WZg&#247;           > F8 57 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C9FCA2E280, 16 bytes long.
 Data: <&#216;WZg&#247;           > D8 57 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C9FCA2EF50, 16 bytes long.
 Data: <P Zg&#247;           > 50 04 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C9FCA2E2D0, 16 bytes long.
 Data: <0 Zg&#247;           > 30 04 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C9FCA2E0A0, 16 bytes long.
 Data: <&#224; Zg&#247;           > E0 02 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001C9FCA2E1E0, 16 bytes long.
 Data: <  Zg&#247;           > 10 04 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001C9FCA2E190, 16 bytes long.
 Data: <p Zg&#247;           > 70 04 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001C9FCA2E730, 16 bytes long.
 Data: < &#192;Xg&#247;           > 18 C0 58 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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