Task 38613879

Name hif2a_A28_A04_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a-1-6-RND2155_0
Workunit 31566296
Created 17 Apr 2026, 3:33:45 UTC
Sent 17 Apr 2026, 3:33:51 UTC
Report deadline 22 Apr 2026, 3:33:51 UTC
Received 17 Apr 2026, 17:02:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651892
Run time 3 hours 2 min 2 sec
CPU time 3 hours 0 min
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 431.94 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>
06:47:59 (7488): wrapper (7.9.26016): starting
06:47:59 (7488): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A04_0.pdb
QB_A28_A04_0.xml
QB_A28_A04.inpcrd
QB_A28_A04_input.yaml
QB_A28_A04.pdb
QB_A28_A04.prmtop
QB_A28_A04_sys.xml
run.bat
run.sh
06:48:00 (7488): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:48:00 (7488): 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 0x000001A617F4DD20, 8 bytes long.
 Data: <  C     > 00 00 43 18 A6 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000001A617F3D6A0, 1080 bytes long.
 Data: <|%              > 7C 25 00 00 CD CD CD CD 04 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001A617F40D10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
16:04:49 (12900): wrapper (7.9.26016): starting
16:04:49 (12900): 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
19:02:02 (12900): C:/Windows/system32/cmd.exe exited; CPU time 10800.953125
19:02:02 (12900): 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: 142746598 bytes.
Dumping objects ->
{3850043} normal block at 0x000001BF850F4A10, 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 0x000001BF850F4620, 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 0x000001BF850F45B0, 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 0x000001BF850F4CB0, 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 0x000001BF850F4C40, 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 0x000001BF86E3AD80, 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 0x000001BF850ED640, 8 bytes long.
 Data: <  \&#133;&#191;   > 00 00 5C 85 BF 01 00 00 
{3848640} normal block at 0x000001BF850ECCE0, 8 bytes long.
 Data: <p&#214; &#133;&#191;   > 70 D6 0D 85 BF 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001BF850E2190, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001BF850DE6B0, 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 0x000001BF850F5F80, 16 bytes long.
 Data: <&#168;d &#133;&#191;           > A8 64 0F 85 BF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001BF850F5F30, 16 bytes long.
 Data: < d &#133;&#191;           > 80 64 0F 85 BF 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001BF850F07B0, 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 0x000001BF850F5D00, 16 bytes long.
 Data: <Xd &#133;&#191;           > 58 64 0F 85 BF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001BF850F5BC0, 16 bytes long.
 Data: <0d &#133;&#191;           > 30 64 0F 85 BF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BF850F5E90, 16 bytes long.
 Data: < d &#133;&#191;           > 08 64 0F 85 BF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001BF850F58A0, 16 bytes long.
 Data: <&#224;c &#133;&#191;           > E0 63 0F 85 BF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001BF850F4930, 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 0x000001BF850F5850, 16 bytes long.
 Data: <&#184;&#251; &#133;&#191;           > B8 FB 0D 85 BF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BF850F1170, 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 0x000001BF850F5DF0, 16 bytes long.
 Data: < &#251; &#133;&#191;           > 90 FB 0D 85 BF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BF850F5B20, 16 bytes long.
 Data: <h&#251; &#133;&#191;           > 68 FB 0D 85 BF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BF850F5A30, 16 bytes long.
 Data: <@&#251; &#133;&#191;           > 40 FB 0D 85 BF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BF850F5B70, 16 bytes long.
 Data: < &#251; &#133;&#191;           > 18 FB 0D 85 BF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BF850F53F0, 16 bytes long.
 Data: <&#240;&#250; &#133;&#191;           > F0 FA 0D 85 BF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001BF850F5A80, 16 bytes long.
 Data: <&#200;&#250; &#133;&#191;           > C8 FA 0D 85 BF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BF850F1350, 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 0x000001BF850F5C60, 16 bytes long.
 Data: <&#160;&#250; &#133;&#191;           > A0 FA 0D 85 BF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001BF850DFAA0, 320 bytes long.
 Data: <`\ &#133;&#191;   P  &#133;&#191;   > 60 5C 0F 85 BF 01 00 00 50 13 0F 85 BF 01 00 00 
{274} normal block at 0x000001BF850F5800, 16 bytes long.
 Data: <&#192;c &#133;&#191;           > C0 63 0F 85 BF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BF850F5C10, 16 bytes long.
 Data: < c &#133;&#191;           > 98 63 0F 85 BF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001BF850F09F0, 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 0x000001BF850F5CB0, 16 bytes long.
 Data: <pc &#133;&#191;           > 70 63 0F 85 BF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001BF850F0F30, 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 0x000001BF850F5DA0, 16 bytes long.
 Data: <&#184;b &#133;&#191;           > B8 62 0F 85 BF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BF850F59E0, 16 bytes long.
 Data: < b &#133;&#191;           > 90 62 0F 85 BF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BF850F57B0, 16 bytes long.
 Data: <hb &#133;&#191;           > 68 62 0F 85 BF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BF850F51C0, 16 bytes long.
 Data: <@b &#133;&#191;           > 40 62 0F 85 BF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BF850F5D50, 16 bytes long.
 Data: < b &#133;&#191;           > 18 62 0F 85 BF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001BF850F5EE0, 16 bytes long.
 Data: <&#240;a &#133;&#191;           > F0 61 0F 85 BF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BF850F58F0, 16 bytes long.
 Data: <&#224;G &#133;&#191;           > E0 47 0F 85 BF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001BF850F47E0, 40 bytes long.
 Data: <&#240;X &#133;&#191;    &#173;&#227;&#134;&#191;   > F0 58 0F 85 BF 01 00 00 80 AD E3 86 BF 01 00 00 
{260} normal block at 0x000001BF850F5940, 16 bytes long.
 Data: <&#208;a &#133;&#191;           > D0 61 0F 85 BF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001BF850F5AD0, 16 bytes long.
 Data: <&#168;a &#133;&#191;           > A8 61 0F 85 BF 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001BF850F1110, 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 0x000001BF850F53A0, 16 bytes long.
 Data: < a &#133;&#191;           > 80 61 0F 85 BF 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001BF850F6180, 992 bytes long.
 Data: <&#160;S &#133;&#191;      &#133;&#191;   > A0 53 0F 85 BF 01 00 00 10 11 0F 85 BF 01 00 00 
{92} normal block at 0x000001BF850F13B0, 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 0x000001BF850ECC40, 16 bytes long.
 Data: < &#198; &#133;&#191;           > 10 C6 0D 85 BF 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001BF850DC610, 40 bytes long.
 Data: <@&#204; &#133;&#191;   &#176;  &#133;&#191;   > 40 CC 0E 85 BF 01 00 00 B0 13 0F 85 BF 01 00 00 
{69} normal block at 0x000001BF850ED5F0, 16 bytes long.
 Data: < &#234;D &#246;           > 80 EA 44 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001BF850ECD80, 16 bytes long.
 Data: <@&#233;D &#246;           > 40 E9 44 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001BF850EDB90, 16 bytes long.
 Data: <&#248;WA &#246;           > F8 57 41 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001BF850ED3C0, 16 bytes long.
 Data: <&#216;WA &#246;           > D8 57 41 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001BF850ED370, 16 bytes long.
 Data: <P A &#246;           > 50 04 41 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001BF850ED8C0, 16 bytes long.
 Data: <0 A &#246;           > 30 04 41 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001BF850ED230, 16 bytes long.
 Data: <&#224; A &#246;           > E0 02 41 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001BF850ECC90, 16 bytes long.
 Data: <  A &#246;           > 10 04 41 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001BF850ED2D0, 16 bytes long.
 Data: <p A &#246;           > 70 04 41 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001BF850EDB40, 16 bytes long.
 Data: < &#192;? &#246;           > 18 C0 3F 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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