Task 38615731

Name hif2a_2_A29_A37_r0_1-QUICO_ATM_OpenFF_NAGL_hif2a_2-0-6-RND4204_1
Workunit 31567501
Created 17 Apr 2026, 17:02:17 UTC
Sent 17 Apr 2026, 17:33:53 UTC
Report deadline 22 Apr 2026, 17:33:53 UTC
Received 17 Apr 2026, 19:48:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 645981
Run time 1 hours 52 min 58 sec
CPU time 1 hours 33 min 39 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 39,639.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 469.22 MB
Peak swap size 9.59 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:43:44 (3420): wrapper (7.9.26016): starting
12:43:44 (3420): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A37_0.pdb
QB_A29_A37_0.xml
QB_A29_A37.inpcrd
QB_A29_A37_input.yaml
QB_A29_A37.pdb
QB_A29_A37.prmtop
QB_A29_A37_sys.xml
run.bat
run.sh
12:43:45 (3420): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:43:45 (3420): 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\2\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\2\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
14:36:00 (3420): C:/Windows/system32/cmd.exe exited; CPU time 5619.437500
14:36:00 (3420): 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: 130287623 bytes.
Dumping objects ->
{3835485} normal block at 0x000001F52724B2C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835474} normal block at 0x000001F525523EB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835463} normal block at 0x000001F525523BA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835452} normal block at 0x000001F525523E40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835441} normal block at 0x000001F525523AC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835410} normal block at 0x000001F527295750, 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) : {3835397} normal block at 0x000001F52551D1B0, 8 bytes long.
 Data: <  J%&#245;   > 00 00 4A 25 F5 01 00 00 
{3833961} normal block at 0x000001F52551D0C0, 8 bytes long.
 Data: < &#214;P%&#245;   > 90 D6 50 25 F5 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001F525510940, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001F525511ED0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001F525524430, 16 bytes long.
 Data: < WR%&#245;           > 18 57 52 25 F5 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F525524D90, 16 bytes long.
 Data: <&#240;VR%&#245;           > F0 56 52 25 F5 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F525521150, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001F5255252E0, 16 bytes long.
 Data: <&#200;VR%&#245;           > C8 56 52 25 F5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F525524520, 16 bytes long.
 Data: <&#160;VR%&#245;           > A0 56 52 25 F5 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F525524AC0, 16 bytes long.
 Data: <xVR%&#245;           > 78 56 52 25 F5 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F525524610, 16 bytes long.
 Data: <PVR%&#245;           > 50 56 52 25 F5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F525523F20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001F525524D40, 16 bytes long.
 Data: <&#232;&#241;P%&#245;           > E8 F1 50 25 F5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F5255210F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001F525525380, 16 bytes long.
 Data: <&#192;&#241;P%&#245;           > C0 F1 50 25 F5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F5255251A0, 16 bytes long.
 Data: < &#241;P%&#245;           > 98 F1 50 25 F5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F525525150, 16 bytes long.
 Data: <p&#241;P%&#245;           > 70 F1 50 25 F5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F525525100, 16 bytes long.
 Data: <H&#241;P%&#245;           > 48 F1 50 25 F5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F525524BB0, 16 bytes long.
 Data: < &#241;P%&#245;           > 20 F1 50 25 F5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F5255251F0, 16 bytes long.
 Data: <&#248;&#240;P%&#245;           > F8 F0 50 25 F5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F525521570, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001F525524A70, 16 bytes long.
 Data: <&#208;&#240;P%&#245;           > D0 F0 50 25 F5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F52550F0D0, 320 bytes long.
 Data: <pJR%&#245;   p R%&#245;   > 70 4A 52 25 F5 01 00 00 70 15 52 25 F5 01 00 00 
{276} normal block at 0x000001F5255249D0, 16 bytes long.
 Data: <0VR%&#245;           > 30 56 52 25 F5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F525524E80, 16 bytes long.
 Data: < VR%&#245;           > 08 56 52 25 F5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F525520F10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001F525524750, 16 bytes long.
 Data: <&#224;UR%&#245;           > E0 55 52 25 F5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F525521510, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001F525524CF0, 16 bytes long.
 Data: <(UR%&#245;           > 28 55 52 25 F5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F525524980, 16 bytes long.
 Data: < UR%&#245;           > 00 55 52 25 F5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F525524DE0, 16 bytes long.
 Data: <&#216;TR%&#245;           > D8 54 52 25 F5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F5255245C0, 16 bytes long.
 Data: <&#176;TR%&#245;           > B0 54 52 25 F5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F525525240, 16 bytes long.
 Data: < TR%&#245;           > 88 54 52 25 F5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F525524930, 16 bytes long.
 Data: <`TR%&#245;           > 60 54 52 25 F5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F525525330, 16 bytes long.
 Data: < 8R%&#245;           > 20 38 52 25 F5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F525523820, 40 bytes long.
 Data: <0SR%&#245;   PW)'&#245;   > 30 53 52 25 F5 01 00 00 50 57 29 27 F5 01 00 00 
{262} normal block at 0x000001F525524E30, 16 bytes long.
 Data: <@TR%&#245;           > 40 54 52 25 F5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F525524CA0, 16 bytes long.
 Data: < TR%&#245;           > 18 54 52 25 F5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F525520EB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001F5255250B0, 16 bytes long.
 Data: <&#240;SR%&#245;           > F0 53 52 25 F5 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F5255253F0, 992 bytes long.
 Data: <&#176;PR%&#245;   &#176; R%&#245;   > B0 50 52 25 F5 01 00 00 B0 0E 52 25 F5 01 00 00 
{94} normal block at 0x000001F5255214B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001F52551D700, 16 bytes long.
 Data: <`&#237;P%&#245;           > 60 ED 50 25 F5 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001F52550ED60, 40 bytes long.
 Data: < &#215;Q%&#245;   &#176; R%&#245;   > 00 D7 51 25 F5 01 00 00 B0 14 52 25 F5 01 00 00 
{71} normal block at 0x000001F52551D520, 16 bytes long.
 Data: < &#234; &#139;&#247;           > 80 EA 8F 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F52551D480, 16 bytes long.
 Data: <@&#233; &#139;&#247;           > 40 E9 8F 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F52551DDE0, 16 bytes long.
 Data: <&#248;W&#140;&#139;&#247;           > F8 57 8C 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F52551D6B0, 16 bytes long.
 Data: <&#216;W&#140;&#139;&#247;           > D8 57 8C 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F52551D430, 16 bytes long.
 Data: <P &#140;&#139;&#247;           > 50 04 8C 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F52551D980, 16 bytes long.
 Data: <0 &#140;&#139;&#247;           > 30 04 8C 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F52551D3E0, 16 bytes long.
 Data: <&#224; &#140;&#139;&#247;           > E0 02 8C 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F52551DD90, 16 bytes long.
 Data: <  &#140;&#139;&#247;           > 10 04 8C 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F52551D160, 16 bytes long.
 Data: <p &#140;&#139;&#247;           > 70 04 8C 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F52551D930, 16 bytes long.
 Data: < &#192;&#138;&#139;&#247;           > 18 C0 8A 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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