Task 38621299

Name hif2a_2_A26_A16_r0_3-QUICO_ATM_OpenFF_NAGL_hif2a_2-3-6-RND5139_0
Workunit 31572186
Created 20 Apr 2026, 8:49:30 UTC
Sent 20 Apr 2026, 8:49:37 UTC
Report deadline 25 Apr 2026, 8:49:37 UTC
Received 20 Apr 2026, 15:49:53 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 464557
Run time 2 hours 32 min 2 sec
CPU time 2 hours 32 min 2 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 10,075.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 405.66 MB
Peak swap size 3.42 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:19:25 (4420): wrapper (7.9.26016): starting
15:19:25 (4420): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A16_0.pdb
QB_A26_A16_0.xml
QB_A26_A16.inpcrd
QB_A26_A16_input.yaml
QB_A26_A16.pdb
QB_A26_A16.prmtop
QB_A26_A16_sys.xml
run.bat
run.sh
15:19:26 (4420): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:19:26 (4420): 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:\BOINC\ProgramData\slots\1\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:\BOINC\ProgramData\slots\1\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
17:49:09 (4420): C:/Windows/system32/cmd.exe exited; CPU time 9122.718750
17:49:09 (4420): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 104080313 bytes.
Dumping objects ->
{3835241} normal block at 0x00000223397C14A0, 48 bytes long.
 Data: <PATH=C:\BOINC\Pr> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835230} normal block at 0x00000223397C0FD0, 48 bytes long.
 Data: <HOME=C:\BOINC\Pr> 48 4F 4D 45 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835219} normal block at 0x00000223397C0DA0, 48 bytes long.
 Data: <TMP=C:\BOINC\Pro> 54 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 6F 
{3835208} normal block at 0x00000223397C1660, 48 bytes long.
 Data: <TEMP=C:\BOINC\Pr> 54 45 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835197} normal block at 0x00000223397C0F60, 48 bytes long.
 Data: <TMPDIR=C:\BOINC\> 54 4D 50 44 49 52 3D 43 3A 5C 42 4F 49 4E 43 5C 
{3835166} normal block at 0x000002233986C770, 64 bytes long.
 Data: <PATH=C:\BOINC\Pr> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835155} normal block at 0x00000223397EF270, 160 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) : {3835152} normal block at 0x0000022337D86DF0, 8 bytes long.
 Data: <  &#209;7#   > 00 00 D1 37 23 02 00 00 
{3834548} normal block at 0x00000223397EF350, 160 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 0x0000022337D87930, 8 bytes long.
 Data: <@E 9#   > 40 45 7F 39 23 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000022337D91F70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022337D76300, 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 0x0000022337D93AA0, 16 bytes long.
 Data: < B&#217;7#           > 18 42 D9 37 23 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022337D93C30, 16 bytes long.
 Data: <&#240;A&#217;7#           > F0 41 D9 37 23 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022337D8C880, 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 0x0000022337D93960, 16 bytes long.
 Data: <&#200;A&#217;7#           > C8 41 D9 37 23 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022337D938C0, 16 bytes long.
 Data: <&#160;A&#217;7#           > A0 41 D9 37 23 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022337D93820, 16 bytes long.
 Data: <xA&#217;7#           > 78 41 D9 37 23 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022337D93500, 16 bytes long.
 Data: <PA&#217;7#           > 50 41 D9 37 23 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022337D8E110, 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 0x0000022337D93370, 16 bytes long.
 Data: < b&#215;7#           > 98 62 D7 37 23 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022337D8BE00, 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 0x0000022337D937D0, 16 bytes long.
 Data: <pb&#215;7#           > 70 62 D7 37 23 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022337D93870, 16 bytes long.
 Data: <Hb&#215;7#           > 48 62 D7 37 23 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022337D93780, 16 bytes long.
 Data: < b&#215;7#           > 20 62 D7 37 23 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022337D93230, 16 bytes long.
 Data: <&#248;a&#215;7#           > F8 61 D7 37 23 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022337D933C0, 16 bytes long.
 Data: <&#208;a&#215;7#           > D0 61 D7 37 23 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022337D931E0, 16 bytes long.
 Data: <&#168;a&#215;7#           > A8 61 D7 37 23 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022337D8BD40, 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 0x0000022337D92F10, 16 bytes long.
 Data: < a&#215;7#           > 80 61 D7 37 23 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022337D76180, 320 bytes long.
 Data: < /&#217;7#   @&#189;&#216;7#   > 10 2F D9 37 23 02 00 00 40 BD D8 37 23 02 00 00 
{271} normal block at 0x0000022337D93730, 16 bytes long.
 Data: <0A&#217;7#           > 30 41 D9 37 23 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022337D92E70, 16 bytes long.
 Data: < A&#217;7#           > 08 41 D9 37 23 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022337D8C340, 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 0x0000022337D93640, 16 bytes long.
 Data: <&#224;@&#217;7#           > E0 40 D9 37 23 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022337D8C1C0, 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 0x0000022337D930F0, 16 bytes long.
 Data: <(@&#217;7#           > 28 40 D9 37 23 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022337D93140, 16 bytes long.
 Data: < @&#217;7#           > 00 40 D9 37 23 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022337D935F0, 16 bytes long.
 Data: <&#216;?&#217;7#           > D8 3F D9 37 23 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022337D934B0, 16 bytes long.
 Data: <&#176;?&#217;7#           > B0 3F D9 37 23 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022337D935A0, 16 bytes long.
 Data: < ?&#217;7#           > 88 3F D9 37 23 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022337D93460, 16 bytes long.
 Data: <`?&#217;7#           > 60 3F D9 37 23 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022337D93320, 16 bytes long.
 Data: <&#240;&#225;&#216;7#           > F0 E1 D8 37 23 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022337D8E1F0, 40 bytes long.
 Data: < 3&#217;7#   p&#199;&#134;9#   > 20 33 D9 37 23 02 00 00 70 C7 86 39 23 02 00 00 
{257} normal block at 0x0000022337D936E0, 16 bytes long.
 Data: <@?&#217;7#           > 40 3F D9 37 23 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000022337D93BE0, 16 bytes long.
 Data: < ?&#217;7#           > 18 3F D9 37 23 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000022337D8BF80, 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 0x0000022337D92E20, 16 bytes long.
 Data: <&#240;>&#217;7#           > F0 3E D9 37 23 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000022337D93EF0, 992 bytes long.
 Data: < .&#217;7#    &#191;&#216;7#   > 20 2E D9 37 23 02 00 00 80 BF D8 37 23 02 00 00 
{89} normal block at 0x0000022337D8C0A0, 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 0x0000022337D87610, 16 bytes long.
 Data: < &#221;&#216;7#           > 90 DD D8 37 23 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000022337D8DD90, 40 bytes long.
 Data: < v&#216;7#   &#160;&#192;&#216;7#   > 10 76 D8 37 23 02 00 00 A0 C0 D8 37 23 02 00 00 
{66} normal block at 0x0000022337D872A0, 16 bytes long.
 Data: < &#234;&#180;&#158;&#247;           > 80 EA B4 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022337D871B0, 16 bytes long.
 Data: <@&#233;&#180;&#158;&#247;           > 40 E9 B4 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022337D87250, 16 bytes long.
 Data: <&#248;W&#177;&#158;&#247;           > F8 57 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022337D87570, 16 bytes long.
 Data: <&#216;W&#177;&#158;&#247;           > D8 57 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022337D870C0, 16 bytes long.
 Data: <P &#177;&#158;&#247;           > 50 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022337D87520, 16 bytes long.
 Data: <0 &#177;&#158;&#247;           > 30 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022337D87430, 16 bytes long.
 Data: <&#224; &#177;&#158;&#247;           > E0 02 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000022337D877F0, 16 bytes long.
 Data: <  &#177;&#158;&#247;           > 10 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000022337D87B10, 16 bytes long.
 Data: <p &#177;&#158;&#247;           > 70 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000022337D879D0, 16 bytes long.
 Data: < &#192;&#175;&#158;&#247;           > 18 C0 AF 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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