Task 38611557

Name hif2a_A26_A16_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-2-6-RND1183_0
Workunit 31564278
Created 15 Apr 2026, 20:48:00 UTC
Sent 15 Apr 2026, 20:48:04 UTC
Report deadline 20 Apr 2026, 20:48:04 UTC
Received 15 Apr 2026, 23:17:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613873
Run time 2 hours 26 min
CPU time 2 hours 26 min
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,776.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 412.61 MB
Peak swap size 6.58 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:55:30 (19212): wrapper (7.9.26016): starting
22:55:30 (19212): 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
22:55:31 (19212): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:55:31 (19212): 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
01:16:54 (19212): C:/Windows/system32/cmd.exe exited; CPU time 8760.859375
01:16:54 (19212): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 110985861 bytes.
Dumping objects ->
{3835214} normal block at 0x000002B524301640, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x000002B524301410, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x000002B524301560, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835181} normal block at 0x000002B524300990, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835170} normal block at 0x000002B5243015D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835139} normal block at 0x000002B5243CBC00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835128} normal block at 0x000002B5244E3CE0, 140 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) : {3835125} normal block at 0x000002B5229080F0, 8 bytes long.
 Data: <  1$&#181;   > 00 00 31 24 B5 02 00 00 
{3834527} normal block at 0x000002B5244E4290, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000002B522907A10, 8 bytes long.
 Data: < WN$&#181;   > 00 57 4E 24 B5 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000002B522910D00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002B5228FADC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000002B5229126A0, 16 bytes long.
 Data: <&#232;4&#145;"&#181;           > E8 34 91 22 B5 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002B5229127E0, 16 bytes long.
 Data: <&#192;4&#145;"&#181;           > C0 34 91 22 B5 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002B52290D9B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000002B522912650, 16 bytes long.
 Data: < 4&#145;"&#181;           > 98 34 91 22 B5 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002B522911E80, 16 bytes long.
 Data: <p4&#145;"&#181;           > 70 34 91 22 B5 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002B5229129C0, 16 bytes long.
 Data: <H4&#145;"&#181;           > 48 34 91 22 B5 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002B522912150, 16 bytes long.
 Data: < 4&#145;"&#181;           > 20 34 91 22 B5 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002B52290BF30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000002B5229120B0, 16 bytes long.
 Data: <&#248;&#208; "&#181;           > F8 D0 90 22 B5 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002B52290D950, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000002B522911F20, 16 bytes long.
 Data: <&#208;&#208; "&#181;           > D0 D0 90 22 B5 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002B522912790, 16 bytes long.
 Data: <&#168;&#208; "&#181;           > A8 D0 90 22 B5 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002B522911CA0, 16 bytes long.
 Data: < &#208; "&#181;           > 80 D0 90 22 B5 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002B5229122E0, 16 bytes long.
 Data: <X&#208; "&#181;           > 58 D0 90 22 B5 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002B522912740, 16 bytes long.
 Data: <0&#208; "&#181;           > 30 D0 90 22 B5 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002B522912060, 16 bytes long.
 Data: < &#208; "&#181;           > 08 D0 90 22 B5 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002B52290D8F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000002B522911ED0, 16 bytes long.
 Data: <&#224;&#207; "&#181;           > E0 CF 90 22 B5 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002B52290CFE0, 320 bytes long.
 Data: <&#208; &#145;"&#181;   &#240;&#216; "&#181;   > D0 1E 91 22 B5 02 00 00 F0 D8 90 22 B5 02 00 00 
{268} normal block at 0x000002B522911DE0, 16 bytes long.
 Data: < 4&#145;"&#181;           > 00 34 91 22 B5 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002B522912380, 16 bytes long.
 Data: <&#216;3&#145;"&#181;           > D8 33 91 22 B5 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002B52290D1D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000002B522911FC0, 16 bytes long.
 Data: <&#176;3&#145;"&#181;           > B0 33 91 22 B5 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002B52290D7D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000002B522912A60, 16 bytes long.
 Data: <&#248;2&#145;"&#181;           > F8 32 91 22 B5 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002B522911E30, 16 bytes long.
 Data: <&#208;2&#145;"&#181;           > D0 32 91 22 B5 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002B522912600, 16 bytes long.
 Data: <&#168;2&#145;"&#181;           > A8 32 91 22 B5 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002B522912560, 16 bytes long.
 Data: < 2&#145;"&#181;           > 80 32 91 22 B5 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002B522912510, 16 bytes long.
 Data: <X2&#145;"&#181;           > 58 32 91 22 B5 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002B522911C50, 16 bytes long.
 Data: <02&#145;"&#181;           > 30 32 91 22 B5 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002B5229123D0, 16 bytes long.
 Data: < &#195; "&#181;           > 20 C3 90 22 B5 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002B52290C320, 40 bytes long.
 Data: <&#208;#&#145;"&#181;    &#188;<$&#181;   > D0 23 91 22 B5 02 00 00 00 BC 3C 24 B5 02 00 00 
{254} normal block at 0x000002B5229126F0, 16 bytes long.
 Data: < 2&#145;"&#181;           > 10 32 91 22 B5 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002B522911CF0, 16 bytes long.
 Data: <&#232;1&#145;"&#181;           > E8 31 91 22 B5 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002B52290DD10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000002B5229125B0, 16 bytes long.
 Data: <&#192;1&#145;"&#181;           > C0 31 91 22 B5 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000002B5229131C0, 992 bytes long.
 Data: <&#176;%&#145;"&#181;    &#221; "&#181;   > B0 25 91 22 B5 02 00 00 10 DD 90 22 B5 02 00 00 
{86} normal block at 0x000002B52290D6B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000002B522907E20, 16 bytes long.
 Data: <&#176;&#194; "&#181;           > B0 C2 90 22 B5 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000002B52290C2B0, 40 bytes long.
 Data: < ~ "&#181;   &#176;&#214; "&#181;   > 20 7E 90 22 B5 02 00 00 B0 D6 90 22 B5 02 00 00 
{63} normal block at 0x000002B522907790, 16 bytes long.
 Data: < &#234;&#150;H&#246;           > 80 EA 96 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002B5229076F0, 16 bytes long.
 Data: <@&#233;&#150;H&#246;           > 40 E9 96 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002B5229079C0, 16 bytes long.
 Data: <&#248;W&#147;H&#246;           > F8 57 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002B5229076A0, 16 bytes long.
 Data: <&#216;W&#147;H&#246;           > D8 57 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002B522907740, 16 bytes long.
 Data: <P &#147;H&#246;           > 50 04 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002B522907F60, 16 bytes long.
 Data: <0 &#147;H&#246;           > 30 04 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002B522907BA0, 16 bytes long.
 Data: <&#224; &#147;H&#246;           > E0 02 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002B522907420, 16 bytes long.
 Data: <  &#147;H&#246;           > 10 04 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002B5229075B0, 16 bytes long.
 Data: <p &#147;H&#246;           > 70 04 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000002B522907970, 16 bytes long.
 Data: < &#192;&#145;H&#246;           > 18 C0 91 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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