Task 38615949

Name hif2a_2_A39_A17_r0_5-QUICO_ATM_OpenFF_NAGL_hif2a_2-0-6-RND5225_3
Workunit 31567744
Created 17 Apr 2026, 17:53:43 UTC
Sent 17 Apr 2026, 17:53:58 UTC
Report deadline 22 Apr 2026, 17:53:58 UTC
Received 17 Apr 2026, 20:33:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 605313
Run time 2 hours 23 min 43 sec
CPU time 2 hours 21 min 28 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,251.34 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 428.55 MB
Peak swap size 9.42 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
13:15:48 (4084): wrapper (7.9.26016): starting
13:15:48 (4084): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A17_0.pdb
QB_A39_A17_0.xml
QB_A39_A17.inpcrd
QB_A39_A17_input.yaml
QB_A39_A17.pdb
QB_A39_A17.prmtop
QB_A39_A17_sys.xml
run.bat
run.sh
13:15:49 (4084): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:15:49 (4084): 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
15:38:39 (4084): C:/Windows/system32/cmd.exe exited; CPU time 8488.140625
15:38:39 (4084): 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: 159083653 bytes.
Dumping objects ->
{3835219} normal block at 0x000001338D3DA890, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x000001338D3D9EF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x000001338D3DA900, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835186} normal block at 0x000001338D3DA430, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x000001338D3DA040, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835144} normal block at 0x000001338F069540, 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) : {3835131} normal block at 0x000001338D3AA320, 8 bytes long.
 Data: <  8 3   > 00 00 38 8D 33 01 00 00 
{3833973} normal block at 0x000001338D3A9F60, 8 bytes long.
 Data: <&#160;&#224;9 3   > A0 E0 39 8D 33 01 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001338D3A1AD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001338D3A2220, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x000001338D3B71D0, 16 bytes long.
 Data: < z; 3           > 18 7A 3B 8D 33 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001338D3B6AA0, 16 bytes long.
 Data: <&#240;y; 3           > F0 79 3B 8D 33 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001338D3B0250, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x000001338D3B6C80, 16 bytes long.
 Data: <&#200;y; 3           > C8 79 3B 8D 33 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001338D3B70E0, 16 bytes long.
 Data: <&#160;y; 3           > A0 79 3B 8D 33 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001338D3B6F50, 16 bytes long.
 Data: <xy; 3           > 78 79 3B 8D 33 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001338D3B6780, 16 bytes long.
 Data: <Py; 3           > 50 79 3B 8D 33 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001338D3B2CF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x000001338D3B6E10, 16 bytes long.
 Data: <&#184; : 3           > B8 07 3A 8D 33 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001338D3B02B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x000001338D3B6DC0, 16 bytes long.
 Data: <  : 3           > 90 07 3A 8D 33 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001338D3B73B0, 16 bytes long.
 Data: <h : 3           > 68 07 3A 8D 33 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001338D3B6D20, 16 bytes long.
 Data: <@ : 3           > 40 07 3A 8D 33 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001338D3B7090, 16 bytes long.
 Data: <  : 3           > 18 07 3A 8D 33 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001338D3B6FF0, 16 bytes long.
 Data: <&#240; : 3           > F0 06 3A 8D 33 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001338D3B7360, 16 bytes long.
 Data: <&#200; : 3           > C8 06 3A 8D 33 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001338D3B03D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x000001338D3B6D70, 16 bytes long.
 Data: <&#160; : 3           > A0 06 3A 8D 33 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001338D3A06A0, 320 bytes long.
 Data: <pm; 3   &#208; ; 3   > 70 6D 3B 8D 33 01 00 00 D0 03 3B 8D 33 01 00 00 
{282} normal block at 0x000001338D3B6FA0, 16 bytes long.
 Data: <0y; 3           > 30 79 3B 8D 33 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001338D3B67D0, 16 bytes long.
 Data: < y; 3           > 08 79 3B 8D 33 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001338D3B0FD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x000001338D3B7040, 16 bytes long.
 Data: <&#224;x; 3           > E0 78 3B 8D 33 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001338D3B0490, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x000001338D3B6CD0, 16 bytes long.
 Data: <(x; 3           > 28 78 3B 8D 33 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001338D3B7270, 16 bytes long.
 Data: < x; 3           > 00 78 3B 8D 33 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001338D3B7180, 16 bytes long.
 Data: <&#216;w; 3           > D8 77 3B 8D 33 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001338D3B6F00, 16 bytes long.
 Data: <&#176;w; 3           > B0 77 3B 8D 33 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001338D3B7590, 16 bytes long.
 Data: < w; 3           > 88 77 3B 8D 33 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001338D3B7450, 16 bytes long.
 Data: <`w; 3           > 60 77 3B 8D 33 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001338D3B69B0, 16 bytes long.
 Data: < 0; 3           > 00 30 3B 8D 33 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001338D3B3000, 40 bytes long.
 Data: <&#176;i; 3   @&#149;  3   > B0 69 3B 8D 33 01 00 00 40 95 06 8F 33 01 00 00 
{268} normal block at 0x000001338D3B6EB0, 16 bytes long.
 Data: <@w; 3           > 40 77 3B 8D 33 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001338D3B7310, 16 bytes long.
 Data: < w; 3           > 18 77 3B 8D 33 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001338D3B0D90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x000001338D3B7130, 16 bytes long.
 Data: <&#240;v; 3           > F0 76 3B 8D 33 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001338D3B76F0, 992 bytes long.
 Data: <0q; 3     ; 3   > 30 71 3B 8D 33 01 00 00 90 0D 3B 8D 33 01 00 00 
{100} normal block at 0x000001338D3B0BB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x000001338D3AA7D0, 16 bytes long.
 Data: <&#192;*; 3           > C0 2A 3B 8D 33 01 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x000001338D3B2AC0, 40 bytes long.
 Data: <&#208;&#167;: 3   &#176; ; 3   > D0 A7 3A 8D 33 01 00 00 B0 0B 3B 8D 33 01 00 00 
{77} normal block at 0x000001338D3A9EC0, 16 bytes long.
 Data: < &#234;}F&#247;           > 80 EA 7D 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001338D3AA8C0, 16 bytes long.
 Data: <@&#233;}F&#247;           > 40 E9 7D 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001338D3AA2D0, 16 bytes long.
 Data: <&#248;WzF&#247;           > F8 57 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001338D3AA4B0, 16 bytes long.
 Data: <&#216;WzF&#247;           > D8 57 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001338D3AA5F0, 16 bytes long.
 Data: <P zF&#247;           > 50 04 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001338D3AA230, 16 bytes long.
 Data: <0 zF&#247;           > 30 04 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001338D3A9DD0, 16 bytes long.
 Data: <&#224; zF&#247;           > E0 02 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001338D3AA780, 16 bytes long.
 Data: <  zF&#247;           > 10 04 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001338D3AA500, 16 bytes long.
 Data: <p zF&#247;           > 70 04 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001338D3AA5A0, 16 bytes long.
 Data: < &#192;xF&#247;           > 18 C0 78 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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