Task 38621144

Name hif2a_A39_A05_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-2-6-RND6494_1
Workunit 31571569
Created 19 Apr 2026, 23:02:44 UTC
Sent 19 Apr 2026, 23:03:05 UTC
Report deadline 24 Apr 2026, 23:03:05 UTC
Received 20 Apr 2026, 19:06:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651892
Run time 3 hours 9 min 12 sec
CPU time 3 hours 4 min 23 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,617.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 441.25 MB
Peak swap size 6.46 GB
Peak disk usage 4.29 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
06:01:25 (15740): wrapper (7.9.26016): starting
06:01:25 (15740): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A05_0.pdb
QB_A39_A05_0.xml
QB_A39_A05.inpcrd
QB_A39_A05_input.yaml
QB_A39_A05.pdb
QB_A39_A05.prmtop
QB_A39_A05_sys.xml
run.bat
run.sh
06:01:26 (15740): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:01:26 (15740): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835272} normal block at 0x000001B10734DCE0, 8 bytes long.
 Data: <  |     > 00 00 7C 07 B1 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000001B10733D6A0, 1080 bytes long.
 Data: <<               > 3C 12 00 00 CD CD CD CD B4 00 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001B1073415E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
19:30:29 (3868): wrapper (7.9.26016): starting
19:30:29 (3868): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
21:05:54 (3868): C:/Windows/system32/cmd.exe exited; CPU time 5804.078125
21:05:54 (3868): 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: 75273844 bytes.
Dumping objects ->
{3850043} normal block at 0x000002C392346AF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850032} normal block at 0x000002C392346700, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850021} normal block at 0x000002C392346A80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850010} normal block at 0x000002C3923467E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849999} normal block at 0x000002C392346620, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849968} normal block at 0x000002C393FBB680, 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) : {3849955} normal block at 0x000002C39233F2B0, 8 bytes long.
 Data: <  t&#146;&#195;   > 00 00 74 92 C3 02 00 00 
{3848640} normal block at 0x000002C39233F760, 8 bytes long.
 Data: <@&#188;&#252;&#147;&#195;   > 40 BC FC 93 C3 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002C392332BA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002C392333F70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000002C392347060, 16 bytes long.
 Data: <  4&#146;&#195;           > 18 81 34 92 C3 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002C3923471A0, 16 bytes long.
 Data: <&#240; 4&#146;&#195;           > F0 80 34 92 C3 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002C392343100, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000002C392347AB0, 16 bytes long.
 Data: <&#200; 4&#146;&#195;           > C8 80 34 92 C3 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002C392347150, 16 bytes long.
 Data: <&#160; 4&#146;&#195;           > A0 80 34 92 C3 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002C392347470, 16 bytes long.
 Data: <x 4&#146;&#195;           > 78 80 34 92 C3 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002C392346FC0, 16 bytes long.
 Data: <P 4&#146;&#195;           > 50 80 34 92 C3 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002C392346850, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000002C392346F70, 16 bytes long.
 Data: <H 3&#146;&#195;           > 48 08 33 92 C3 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002C392342B60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000002C392347420, 16 bytes long.
 Data: <  3&#146;&#195;           > 20 08 33 92 C3 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002C392346ED0, 16 bytes long.
 Data: <&#248; 3&#146;&#195;           > F8 07 33 92 C3 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002C392347A60, 16 bytes long.
 Data: <&#208; 3&#146;&#195;           > D0 07 33 92 C3 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002C392347C40, 16 bytes long.
 Data: <&#168; 3&#146;&#195;           > A8 07 33 92 C3 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002C392347C90, 16 bytes long.
 Data: <  3&#146;&#195;           > 80 07 33 92 C3 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002C392347D80, 16 bytes long.
 Data: <X 3&#146;&#195;           > 58 07 33 92 C3 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002C392342800, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000002C3923477E0, 16 bytes long.
 Data: <0 3&#146;&#195;           > 30 07 33 92 C3 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002C392330730, 320 bytes long.
 Data: <&#224;w4&#146;&#195;    (4&#146;&#195;   > E0 77 34 92 C3 02 00 00 00 28 34 92 C3 02 00 00 
{274} normal block at 0x000002C3923471F0, 16 bytes long.
 Data: <0 4&#146;&#195;           > 30 80 34 92 C3 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002C392346E80, 16 bytes long.
 Data: <  4&#146;&#195;           > 08 80 34 92 C3 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002C392342680, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000002C3923473D0, 16 bytes long.
 Data: <&#224; 4&#146;&#195;           > E0 7F 34 92 C3 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002C392343040, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000002C392347BF0, 16 bytes long.
 Data: <( 4&#146;&#195;           > 28 7F 34 92 C3 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002C392347010, 16 bytes long.
 Data: <  4&#146;&#195;           > 00 7F 34 92 C3 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002C3923470B0, 16 bytes long.
 Data: <&#216;~4&#146;&#195;           > D8 7E 34 92 C3 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002C392347650, 16 bytes long.
 Data: <&#176;~4&#146;&#195;           > B0 7E 34 92 C3 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002C392347380, 16 bytes long.
 Data: < ~4&#146;&#195;           > 88 7E 34 92 C3 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002C392347A10, 16 bytes long.
 Data: <`~4&#146;&#195;           > 60 7E 34 92 C3 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002C392347D30, 16 bytes long.
 Data: <&#176;l4&#146;&#195;           > B0 6C 34 92 C3 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002C392346CB0, 40 bytes long.
 Data: <0}4&#146;&#195;    &#182;&#251;&#147;&#195;   > 30 7D 34 92 C3 02 00 00 80 B6 FB 93 C3 02 00 00 
{260} normal block at 0x000002C392347600, 16 bytes long.
 Data: <@~4&#146;&#195;           > 40 7E 34 92 C3 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002C3923475B0, 16 bytes long.
 Data: < ~4&#146;&#195;           > 18 7E 34 92 C3 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002C392342EC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000002C392346E30, 16 bytes long.
 Data: <&#240;}4&#146;&#195;           > F0 7D 34 92 C3 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002C392347DF0, 992 bytes long.
 Data: <0n4&#146;&#195;   &#192;.4&#146;&#195;   > 30 6E 34 92 C3 02 00 00 C0 2E 34 92 C3 02 00 00 
{92} normal block at 0x000002C392343160, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000002C39233F8A0, 16 bytes long.
 Data: <&#208;&#205;2&#146;&#195;           > D0 CD 32 92 C3 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002C39232CDD0, 40 bytes long.
 Data: <&#160;&#248;3&#146;&#195;   `14&#146;&#195;   > A0 F8 33 92 C3 02 00 00 60 31 34 92 C3 02 00 00 
{69} normal block at 0x000002C39233F670, 16 bytes long.
 Data: < &#234; S&#246;           > 80 EA 1C 53 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002C39233F530, 16 bytes long.
 Data: <@&#233; S&#246;           > 40 E9 1C 53 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002C39233F490, 16 bytes long.
 Data: <&#248;W S&#246;           > F8 57 19 53 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002C39233EC20, 16 bytes long.
 Data: <&#216;W S&#246;           > D8 57 19 53 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002C39233F3A0, 16 bytes long.
 Data: <P  S&#246;           > 50 04 19 53 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002C39233ECC0, 16 bytes long.
 Data: <0  S&#246;           > 30 04 19 53 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002C39233EC70, 16 bytes long.
 Data: <&#224;  S&#246;           > E0 02 19 53 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002C39233F260, 16 bytes long.
 Data: <   S&#246;           > 10 04 19 53 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002C39233EBD0, 16 bytes long.
 Data: <p  S&#246;           > 70 04 19 53 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002C39233FB20, 16 bytes long.
 Data: < &#192; S&#246;           > 18 C0 17 53 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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