Task 38617572

Name HIF2A_2_A27_A12_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a_2-1-6-RND7217_0
Workunit 31569214
Created 18 Apr 2026, 5:31:54 UTC
Sent 18 Apr 2026, 5:32:08 UTC
Report deadline 23 Apr 2026, 5:32:08 UTC
Received 19 Apr 2026, 1:28:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 592673
Run time 3 hours 3 min 42 sec
CPU time 3 hours 2 min 43 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,994.97 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 434.02 MB
Peak swap size 6.51 GB
Peak disk usage 4.29 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
19:55:24 (7336): wrapper (7.9.26016): starting
19:55:24 (7336): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A12_0.pdb
QB_A27_A12_0.xml
QB_A27_A12.inpcrd
QB_A27_A12_input.yaml
QB_A27_A12.pdb
QB_A27_A12.prmtop
QB_A27_A12_sys.xml
run.bat
run.sh
19:55:25 (7336): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:55:25 (7336): 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\5\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\5\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) : {3835237} normal block at 0x0000022AB0CE0400, 8 bytes long.
 Data: <  l *   > 00 00 6C B2 2A 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833946} normal block at 0x0000022AB0D08EF0, 1080 bytes long.
 Data: <                > C0 14 00 00 CD CD CD CD 14 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000022AB0CE0940, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
00:25:53 (8068): wrapper (7.9.26016): starting
00:25:54 (8068): 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\5\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
03:26:36 (8068): C:/Windows/system32/cmd.exe exited; CPU time 10963.250000
03:26:36 (8068): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 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: 130839150 bytes.
Dumping objects ->
{3850009} normal block at 0x000002D006A04610, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849998} normal block at 0x000002D006A045A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849987} normal block at 0x000002D006A04D80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3849976} normal block at 0x000002D006A040D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849965} normal block at 0x000002D006A04530, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849934} normal block at 0x000002D00861B330, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849923} normal block at 0x000002D0069D8210, 200 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) : {3849920} normal block at 0x000002D0069DFFF0, 8 bytes long.
 Data: <  ; &#208;   > 00 00 3B 08 D0 02 00 00 
{3849270} normal block at 0x000002D0069D9420, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848630} normal block at 0x000002D0069E0450, 8 bytes long.
 Data: < &#138;&#160; &#208;   > 20 8A A0 06 D0 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000002D0069E0940, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002D0069C5CE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000002D0069D62F0, 16 bytes long.
 Data: <( &#158; &#208;           > 28 1E 9E 06 D0 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002D0069D62A0, 16 bytes long.
 Data: <  &#158; &#208;           > 00 1E 9E 06 D0 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002D0069DCC50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000002D0069D5F80, 16 bytes long.
 Data: <&#216; &#158; &#208;           > D8 1D 9E 06 D0 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002D0069D5C10, 16 bytes long.
 Data: <&#176; &#158; &#208;           > B0 1D 9E 06 D0 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002D0069D6750, 16 bytes long.
 Data: <  &#158; &#208;           > 88 1D 9E 06 D0 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002D0069D6020, 16 bytes long.
 Data: <` &#158; &#208;           > 60 1D 9E 06 D0 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002D0069DA9A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000002D0069D6250, 16 bytes long.
 Data: <x\&#156; &#208;           > 78 5C 9C 06 D0 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002D0069DCD10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000002D0069D5F30, 16 bytes long.
 Data: <P\&#156; &#208;           > 50 5C 9C 06 D0 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002D0069D6700, 16 bytes long.
 Data: <(\&#156; &#208;           > 28 5C 9C 06 D0 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002D0069D60C0, 16 bytes long.
 Data: < \&#156; &#208;           > 00 5C 9C 06 D0 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002D0069D6660, 16 bytes long.
 Data: <&#216;[&#156; &#208;           > D8 5B 9C 06 D0 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002D0069E03B0, 16 bytes long.
 Data: <&#176;[&#156; &#208;           > B0 5B 9C 06 D0 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002D0069E0360, 16 bytes long.
 Data: < [&#156; &#208;           > 88 5B 9C 06 D0 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002D0069DCB90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000002D0069E04F0, 16 bytes long.
 Data: <`[&#156; &#208;           > 60 5B 9C 06 D0 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002D0069C5B60, 320 bytes long.
 Data: <&#240; &#158; &#208;    &#203;&#157; &#208;   > F0 04 9E 06 D0 02 00 00 90 CB 9D 06 D0 02 00 00 
{269} normal block at 0x000002D0069E0310, 16 bytes long.
 Data: <@ &#158; &#208;           > 40 1D 9E 06 D0 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002D0069E00E0, 16 bytes long.
 Data: <  &#158; &#208;           > 18 1D 9E 06 D0 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002D0069DCE30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000002D0069DFF00, 16 bytes long.
 Data: <&#240; &#158; &#208;           > F0 1C 9E 06 D0 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002D0069DC7D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000002D0069E0090, 16 bytes long.
 Data: <8 &#158; &#208;           > 38 1C 9E 06 D0 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002D0069E0400, 16 bytes long.
 Data: <  &#158; &#208;           > 10 1C 9E 06 D0 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002D0069E05E0, 16 bytes long.
 Data: <&#232; &#158; &#208;           > E8 1B 9E 06 D0 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002D0069E02C0, 16 bytes long.
 Data: <&#192; &#158; &#208;           > C0 1B 9E 06 D0 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002D0069E0270, 16 bytes long.
 Data: <  &#158; &#208;           > 98 1B 9E 06 D0 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002D0069E01D0, 16 bytes long.
 Data: <p &#158; &#208;           > 70 1B 9E 06 D0 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002D0069DFF50, 16 bytes long.
 Data: < &#170;&#157; &#208;           > 80 AA 9D 06 D0 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002D0069DAA80, 40 bytes long.
 Data: <P &#157; &#208;   0&#179;a &#208;   > 50 FF 9D 06 D0 02 00 00 30 B3 61 08 D0 02 00 00 
{255} normal block at 0x000002D0069E0590, 16 bytes long.
 Data: <P &#158; &#208;           > 50 1B 9E 06 D0 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002D0069DFFA0, 16 bytes long.
 Data: <( &#158; &#208;           > 28 1B 9E 06 D0 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002D0069DC530, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000002D0069E0180, 16 bytes long.
 Data: <  &#158; &#208;           > 00 1B 9E 06 D0 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000002D0069E1B00, 992 bytes long.
 Data: <  &#158; &#208;   0&#197;&#157; &#208;   > 80 01 9E 06 D0 02 00 00 30 C5 9D 06 D0 02 00 00 
{87} normal block at 0x000002D0069DC350, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000002D0069D5FD0, 16 bytes long.
 Data: < &#174;&#157; &#208;           > 00 AE 9D 06 D0 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000002D0069DAE00, 40 bytes long.
 Data: <&#208;_&#157; &#208;   P&#195;&#157; &#208;   > D0 5F 9D 06 D0 02 00 00 50 C3 9D 06 D0 02 00 00 
{64} normal block at 0x000002D0069D6200, 16 bytes long.
 Data: < &#234;>%&#246;           > 80 EA 3E 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002D0069D64D0, 16 bytes long.
 Data: <@&#233;>%&#246;           > 40 E9 3E 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002D0069D6070, 16 bytes long.
 Data: <&#248;W;%&#246;           > F8 57 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002D0069D6480, 16 bytes long.
 Data: <&#216;W;%&#246;           > D8 57 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002D0069D6430, 16 bytes long.
 Data: <P ;%&#246;           > 50 04 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002D0069D5DF0, 16 bytes long.
 Data: <0 ;%&#246;           > 30 04 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002D0069D66B0, 16 bytes long.
 Data: <&#224; ;%&#246;           > E0 02 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002D0069D5E90, 16 bytes long.
 Data: <  ;%&#246;           > 10 04 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002D0069D6B10, 16 bytes long.
 Data: <p ;%&#246;           > 70 04 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002D0069D69D0, 16 bytes long.
 Data: < &#192;9%&#246;           > 18 C0 39 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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