Task 38611149

Name hif2a_A32_A17_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-1-6-RND1685_1
Workunit 31561893
Created 15 Apr 2026, 16:33:50 UTC
Sent 15 Apr 2026, 16:33:59 UTC
Report deadline 20 Apr 2026, 16:33:59 UTC
Received 15 Apr 2026, 22:14:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618419
Run time 3 hours 5 min 57 sec
CPU time 2 hours 55 min 59 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,469.70 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 464.89 MB
Peak swap size 4.95 GB
Peak disk usage 4.29 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
13:03:50 (6404): wrapper (7.9.26016): starting
13:03:50 (6404): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A17_0.pdb
QB_A32_A17_0.xml
QB_A32_A17.inpcrd
QB_A32_A17_input.yaml
QB_A32_A17.pdb
QB_A32_A17.prmtop
QB_A32_A17_sys.xml
run.bat
run.sh
13:03:52 (6404): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:03:52 (6404): 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\2\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\2\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) : {3835425} normal block at 0x000001F1F0E2D990, 8 bytes long.
 Data: <        > 00 00 DB F0 F1 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x000001F1F0E1D950, 1080 bytes long.
 Data: <        L       > 0C 16 00 00 CD CD CD CD 4C 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001F1F0E20E90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
14:11:05 (25904): wrapper (7.9.26016): starting
14:11:05 (25904): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
17:13:46 (25904): C:/Windows/system32/cmd.exe exited; CPU time 10559.781250
17:13:46 (25904): 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: 196418554 bytes.
Dumping objects ->
{3850196} normal block at 0x0000017057DB7960, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850185} normal block at 0x00000170561C50A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850174} normal block at 0x00000170561C5030, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850163} normal block at 0x00000170561C4CB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850152} normal block at 0x00000170561C4D90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3850121} normal block at 0x0000017057D25550, 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) : {3850108} normal block at 0x00000170561BDCF0, 8 bytes long.
 Data: <  KVp   > 00 00 4B 56 70 01 00 00 
{3848644} normal block at 0x00000170561BD930, 8 bytes long.
 Data: <P&#217; Vp   > 50 D9 1A 56 70 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000170561B1D00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000170561AE6E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x00000170561C5F50, 16 bytes long.
 Data: <xi Vp           > 78 69 1C 56 70 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000170561C5F00, 16 bytes long.
 Data: <Pi Vp           > 50 69 1C 56 70 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000170561C1510, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x00000170561C5EB0, 16 bytes long.
 Data: <(i Vp           > 28 69 1C 56 70 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000170561C64F0, 16 bytes long.
 Data: < i Vp           > 00 69 1C 56 70 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000170561C5AF0, 16 bytes long.
 Data: <&#216;h Vp           > D8 68 1C 56 70 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000170561C63B0, 16 bytes long.
 Data: <&#176;h Vp           > B0 68 1C 56 70 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000170561C4B60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x00000170561C5AA0, 16 bytes long.
 Data: <&#232;  Vp           > E8 0A 1C 56 70 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000170561C1570, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x00000170561C59B0, 16 bytes long.
 Data: <&#192;  Vp           > C0 0A 1C 56 70 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000170561C62C0, 16 bytes long.
 Data: <   Vp           > 98 0A 1C 56 70 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000170561C5910, 16 bytes long.
 Data: <p  Vp           > 70 0A 1C 56 70 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000170561C5A50, 16 bytes long.
 Data: <H  Vp           > 48 0A 1C 56 70 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000170561C6270, 16 bytes long.
 Data: <   Vp           > 20 0A 1C 56 70 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000170561C5870, 16 bytes long.
 Data: <&#248;	 Vp           > F8 09 1C 56 70 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000170561C0F70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x00000170561C6360, 16 bytes long.
 Data: <&#208;	 Vp           > D0 09 1C 56 70 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000170561C09D0, 320 bytes long.
 Data: <`c Vp   p  Vp   > 60 63 1C 56 70 01 00 00 70 0F 1C 56 70 01 00 00 
{276} normal block at 0x00000170561C5820, 16 bytes long.
 Data: < h Vp           > 90 68 1C 56 70 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000170561C5E10, 16 bytes long.
 Data: <hh Vp           > 68 68 1C 56 70 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000170561C1330, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x00000170561C6220, 16 bytes long.
 Data: <@h Vp           > 40 68 1C 56 70 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000170561C0C70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x00000170561C5B90, 16 bytes long.
 Data: < g Vp           > 88 67 1C 56 70 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000170561C5960, 16 bytes long.
 Data: <`g Vp           > 60 67 1C 56 70 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000170561C57D0, 16 bytes long.
 Data: <8g Vp           > 38 67 1C 56 70 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000170561C6310, 16 bytes long.
 Data: < g Vp           > 10 67 1C 56 70 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000170561C5E60, 16 bytes long.
 Data: <&#232;f Vp           > E8 66 1C 56 70 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000170561C6090, 16 bytes long.
 Data: <&#192;f Vp           > C0 66 1C 56 70 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000170561C61D0, 16 bytes long.
 Data: <pN Vp           > 70 4E 1C 56 70 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000170561C4E70, 40 bytes long.
 Data: <&#208;a Vp   PU&#210;Wp   > D0 61 1C 56 70 01 00 00 50 55 D2 57 70 01 00 00 
{262} normal block at 0x00000170561C5D70, 16 bytes long.
 Data: <&#160;f Vp           > A0 66 1C 56 70 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000170561C60E0, 16 bytes long.
 Data: <xf Vp           > 78 66 1C 56 70 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000170561C10F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x00000170561C5C80, 16 bytes long.
 Data: <Pf Vp           > 50 66 1C 56 70 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000170561C6650, 992 bytes long.
 Data: < \ Vp   &#240;  Vp   > 80 5C 1C 56 70 01 00 00 F0 10 1C 56 70 01 00 00 
{94} normal block at 0x00000170561C0FD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x00000170561BD8E0, 16 bytes long.
 Data: <&#192;&#246; Vp           > C0 F6 1A 56 70 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000170561AF6C0, 40 bytes long.
 Data: <&#224;&#216; Vp   &#208;  Vp   > E0 D8 1B 56 70 01 00 00 D0 0F 1C 56 70 01 00 00 
{71} normal block at 0x00000170561BD200, 16 bytes long.
 Data: < &#234;n&#168;&#246;           > 80 EA 6E A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000170561BD250, 16 bytes long.
 Data: <@&#233;n&#168;&#246;           > 40 E9 6E A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000170561BD160, 16 bytes long.
 Data: <&#248;Wk&#168;&#246;           > F8 57 6B A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000170561BD700, 16 bytes long.
 Data: <&#216;Wk&#168;&#246;           > D8 57 6B A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000170561BD520, 16 bytes long.
 Data: <P k&#168;&#246;           > 50 04 6B A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000170561BDA70, 16 bytes long.
 Data: <0 k&#168;&#246;           > 30 04 6B A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000170561BDA20, 16 bytes long.
 Data: <&#224; k&#168;&#246;           > E0 02 6B A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000170561BD0C0, 16 bytes long.
 Data: <  k&#168;&#246;           > 10 04 6B A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000170561BCF80, 16 bytes long.
 Data: <p k&#168;&#246;           > 70 04 6B A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000170561BD4D0, 16 bytes long.
 Data: < &#192;i&#168;&#246;           > 18 C0 69 A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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