Task 38623406

Name hif2a_2_A27_A10_r0_5-QUICO_ATM_OpenFF_NAGL_hif2a_2-5-6-RND9776_1
Workunit 31572457
Created 21 Apr 2026, 12:09:41 UTC
Sent 21 Apr 2026, 12:09:43 UTC
Report deadline 26 Apr 2026, 12:09:43 UTC
Received 21 Apr 2026, 20:34:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651346
Run time 3 hours 49 min 9 sec
CPU time 3 hours 2 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,331.45 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 442.15 MB
Peak swap size 12.55 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:32:04 (11656): wrapper (7.9.26016): starting
11:32:04 (11656): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A10_0.pdb
QB_A27_A10_0.xml
QB_A27_A10.inpcrd
QB_A27_A10_input.yaml
QB_A27_A10.pdb
QB_A27_A10.prmtop
QB_A27_A10_sys.xml
run.bat
run.sh
11:32:06 (11656): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:32:06 (11656): 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\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:\ProgramData\BOINC\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
15:20:22 (11656): C:/Windows/system32/cmd.exe exited; CPU time 10927.843750
15:20:22 (11656): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 162069533 bytes.
Dumping objects ->
{3835552} normal block at 0x000001AC083755B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835541} normal block at 0x000001AC08375690, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835530} normal block at 0x000001AC08375700, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835519} normal block at 0x000001AC08375230, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835508} normal block at 0x000001AC08375150, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835477} normal block at 0x000001AC0A1B7DB0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835466} normal block at 0x000001AC0835FF60, 235 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) : {3835463} normal block at 0x000001AC0836CD60, 8 bytes long.
 Data: <  4 &#172;   > 00 00 34 08 AC 01 00 00 
{3834687} normal block at 0x000001AC0835BCB0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833939} normal block at 0x000001AC0836CCC0, 8 bytes long.
 Data: <0&#211;5 &#172;   > 30 D3 35 08 AC 01 00 00 
..\zip\boinc_zip.cpp(122) : {301} normal block at 0x000001AC083605F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001AC08361DC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{285} normal block at 0x000001AC083745D0, 16 bytes long.
 Data: <&#184;&#250;6 &#172;           > B8 FA 36 08 AC 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001AC08374120, 16 bytes long.
 Data: < &#250;6 &#172;           > 90 FA 36 08 AC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001AC083709B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{282} normal block at 0x000001AC08374580, 16 bytes long.
 Data: <h&#250;6 &#172;           > 68 FA 36 08 AC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001AC08374C60, 16 bytes long.
 Data: <@&#250;6 &#172;           > 40 FA 36 08 AC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001AC083744E0, 16 bytes long.
 Data: < &#250;6 &#172;           > 18 FA 36 08 AC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001AC08374EE0, 16 bytes long.
 Data: <&#240;&#249;6 &#172;           > F0 F9 36 08 AC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001AC083751C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{277} normal block at 0x000001AC083740D0, 16 bytes long.
 Data: < &#238;5 &#172;           > 98 EE 35 08 AC 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001AC08370470, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{275} normal block at 0x000001AC08374760, 16 bytes long.
 Data: <p&#238;5 &#172;           > 70 EE 35 08 AC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001AC08374B70, 16 bytes long.
 Data: <H&#238;5 &#172;           > 48 EE 35 08 AC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001AC08374490, 16 bytes long.
 Data: < &#238;5 &#172;           > 20 EE 35 08 AC 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001AC08374D00, 16 bytes long.
 Data: <&#248;&#237;5 &#172;           > F8 ED 35 08 AC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001AC08374FD0, 16 bytes long.
 Data: <&#208;&#237;5 &#172;           > D0 ED 35 08 AC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001AC08374350, 16 bytes long.
 Data: <&#168;&#237;5 &#172;           > A8 ED 35 08 AC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001AC08370E90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{267} normal block at 0x000001AC08374DA0, 16 bytes long.
 Data: < &#237;5 &#172;           > 80 ED 35 08 AC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001AC0835ED80, 320 bytes long.
 Data: <&#160;M7 &#172;     7 &#172;   > A0 4D 37 08 AC 01 00 00 90 0E 37 08 AC 01 00 00 
{265} normal block at 0x000001AC083746C0, 16 bytes long.
 Data: <&#208;&#249;6 &#172;           > D0 F9 36 08 AC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001AC08374E90, 16 bytes long.
 Data: <&#168;&#249;6 &#172;           > A8 F9 36 08 AC 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001AC08370A10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{262} normal block at 0x000001AC083742B0, 16 bytes long.
 Data: < &#249;6 &#172;           > 80 F9 36 08 AC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001AC08370E30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{260} normal block at 0x000001AC08374530, 16 bytes long.
 Data: <&#200;&#248;6 &#172;           > C8 F8 36 08 AC 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001AC08374F80, 16 bytes long.
 Data: <&#160;&#248;6 &#172;           > A0 F8 36 08 AC 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001AC08374260, 16 bytes long.
 Data: <x&#248;6 &#172;           > 78 F8 36 08 AC 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001AC083741C0, 16 bytes long.
 Data: <P&#248;6 &#172;           > 50 F8 36 08 AC 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001AC08374300, 16 bytes long.
 Data: <(&#248;6 &#172;           > 28 F8 36 08 AC 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001AC08374E40, 16 bytes long.
 Data: < &#248;6 &#172;           > 00 F8 36 08 AC 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001AC08374170, 16 bytes long.
 Data: <&#176;&#172;5 &#172;           > B0 AC 35 08 AC 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001AC0835ACB0, 40 bytes long.
 Data: <pA7 &#172;   &#176;}  &#172;   > 70 41 37 08 AC 01 00 00 B0 7D 1B 0A AC 01 00 00 
{251} normal block at 0x000001AC08374710, 16 bytes long.
 Data: <&#224;&#247;6 &#172;           > E0 F7 36 08 AC 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001AC08374210, 16 bytes long.
 Data: <&#184;&#247;6 &#172;           > B8 F7 36 08 AC 01 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x000001AC08370950, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{248} normal block at 0x000001AC08374B20, 16 bytes long.
 Data: < &#247;6 &#172;           > 90 F7 36 08 AC 01 00 00 00 00 00 00 00 00 00 00 
{247} normal block at 0x000001AC0836F790, 992 bytes long.
 Data: < K7 &#172;   P	7 &#172;   > 20 4B 37 08 AC 01 00 00 50 09 37 08 AC 01 00 00 
{83} normal block at 0x000001AC08370290, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{82} normal block at 0x000001AC0836D940, 16 bytes long.
 Data: < &#184;5 &#172;           > 80 B8 35 08 AC 01 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000001AC0835B880, 40 bytes long.
 Data: <@&#217;6 &#172;     7 &#172;   > 40 D9 36 08 AC 01 00 00 90 02 37 08 AC 01 00 00 
{60} normal block at 0x000001AC0836D670, 16 bytes long.
 Data: < &#234;&#181; &#246;           > 80 EA B5 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001AC0836D080, 16 bytes long.
 Data: <@&#233;&#181; &#246;           > 40 E9 B5 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001AC0836DAD0, 16 bytes long.
 Data: <&#248;W&#178; &#246;           > F8 57 B2 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001AC0836CC70, 16 bytes long.
 Data: <&#216;W&#178; &#246;           > D8 57 B2 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001AC0836D030, 16 bytes long.
 Data: <P &#178; &#246;           > 50 04 B2 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001AC0836D8F0, 16 bytes long.
 Data: <0 &#178; &#246;           > 30 04 B2 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001AC0836D300, 16 bytes long.
 Data: <&#224; &#178; &#246;           > E0 02 B2 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001AC0836D620, 16 bytes long.
 Data: <  &#178; &#246;           > 10 04 B2 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x000001AC0836D4E0, 16 bytes long.
 Data: <p &#178; &#246;           > 70 04 B2 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{51} normal block at 0x000001AC0836D2B0, 16 bytes long.
 Data: < &#192;&#176; &#246;           > 18 C0 B0 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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