Task 38617722

Name hif2a_2_A17_A16_r0_1-QUICO_ATM_OpenFF_NAGL_hif2a_2-3-6-RND1429_0
Workunit 31569333
Created 18 Apr 2026, 6:49:32 UTC
Sent 18 Apr 2026, 6:49:38 UTC
Report deadline 23 Apr 2026, 6:49:38 UTC
Received 18 Apr 2026, 9:58:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649655
Run time 2 hours 44 min 29 sec
CPU time 2 hours 35 min 52 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 19,302.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 502.83 MB
Peak swap size 9.53 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
02:13:37 (2796): wrapper (7.9.26016): starting
02:13:37 (2796): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A16_0.pdb
QB_A17_A16_0.xml
QB_A17_A16.inpcrd
QB_A17_A16_input.yaml
QB_A17_A16.pdb
QB_A17_A16.prmtop
QB_A17_A16_sys.xml
run.bat
run.sh
02:13:38 (2796): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:13:38 (2796): 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\24\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\24\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
04:57:34 (2796): C:/Windows/system32/cmd.exe exited; CPU time 9352.656250
04:57:34 (2796): 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: 149822559 bytes.
Dumping objects ->
{3835506} normal block at 0x00000219CC485E60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835495} normal block at 0x00000219CC486090, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835484} normal block at 0x00000219CC485F40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835473} normal block at 0x00000219CC485DF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835462} normal block at 0x00000219CC485FB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835431} normal block at 0x00000219CE1938F0, 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) : {3835418} normal block at 0x00000219CC47CD30, 8 bytes long.
 Data: <  &#255;&#205;    > 00 00 FF CD 19 02 00 00 
{3833951} normal block at 0x00000219CC47D9B0, 8 bytes long.
 Data: < &#217;F&#204;    > 00 D9 46 CC 19 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x00000219CC471C00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000219CC46FD50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x00000219CC485350, 16 bytes long.
 Data: <&#232;ZH&#204;            > E8 5A 48 CC 19 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000219CC4849F0, 16 bytes long.
 Data: <&#192;ZH&#204;            > C0 5A 48 CC 19 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000219CC480DE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x00000219CC484680, 16 bytes long.
 Data: < ZH&#204;            > 98 5A 48 CC 19 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000219CC485300, 16 bytes long.
 Data: <pZH&#204;            > 70 5A 48 CC 19 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000219CC4852B0, 16 bytes long.
 Data: <HZH&#204;            > 48 5A 48 CC 19 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000219CC485210, 16 bytes long.
 Data: < ZH&#204;            > 20 5A 48 CC 19 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000219CC485C30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x00000219CC4851C0, 16 bytes long.
 Data: <H G&#204;            > 48 0B 47 CC 19 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000219CC4800C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x00000219CC484EF0, 16 bytes long.
 Data: <  G&#204;            > 20 0B 47 CC 19 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000219CC484B80, 16 bytes long.
 Data: <&#248; G&#204;            > F8 0A 47 CC 19 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000219CC4849A0, 16 bytes long.
 Data: <&#208; G&#204;            > D0 0A 47 CC 19 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000219CC485030, 16 bytes long.
 Data: <&#168; G&#204;            > A8 0A 47 CC 19 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000219CC484950, 16 bytes long.
 Data: <  G&#204;            > 80 0A 47 CC 19 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000219CC484A40, 16 bytes long.
 Data: <X G&#204;            > 58 0A 47 CC 19 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000219CC4807E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x00000219CC484F90, 16 bytes long.
 Data: <0 G&#204;            > 30 0A 47 CC 19 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000219CC470A30, 320 bytes long.
 Data: < OH&#204;    &#224; H&#204;    > 90 4F 48 CC 19 02 00 00 E0 07 48 CC 19 02 00 00 
{271} normal block at 0x00000219CC484C20, 16 bytes long.
 Data: < ZH&#204;            > 00 5A 48 CC 19 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000219CC484B30, 16 bytes long.
 Data: <&#216;YH&#204;            > D8 59 48 CC 19 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000219CC4809C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x00000219CC484FE0, 16 bytes long.
 Data: <&#176;YH&#204;            > B0 59 48 CC 19 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000219CC480B40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x00000219CC484900, 16 bytes long.
 Data: <&#248;XH&#204;            > F8 58 48 CC 19 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000219CC4845E0, 16 bytes long.
 Data: <&#208;XH&#204;            > D0 58 48 CC 19 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000219CC484D60, 16 bytes long.
 Data: <&#168;XH&#204;            > A8 58 48 CC 19 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000219CC484BD0, 16 bytes long.
 Data: < XH&#204;            > 80 58 48 CC 19 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000219CC485170, 16 bytes long.
 Data: <XXH&#204;            > 58 58 48 CC 19 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000219CC484E50, 16 bytes long.
 Data: <0XH&#204;            > 30 58 48 CC 19 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000219CC4844A0, 16 bytes long.
 Data: <&#160;&#221;F&#204;            > A0 DD 46 CC 19 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000219CC46DDA0, 40 bytes long.
 Data: <&#160;DH&#204;    &#240;8 &#206;    > A0 44 48 CC 19 02 00 00 F0 38 19 CE 19 02 00 00 
{257} normal block at 0x00000219CC485080, 16 bytes long.
 Data: < XH&#204;            > 10 58 48 CC 19 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000219CC484590, 16 bytes long.
 Data: <&#232;WH&#204;            > E8 57 48 CC 19 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000219CC480D80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x00000219CC484EA0, 16 bytes long.
 Data: <&#192;WH&#204;            > C0 57 48 CC 19 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000219CC4857C0, 992 bytes long.
 Data: <&#160;NH&#204;      H&#204;    > A0 4E 48 CC 19 02 00 00 80 0D 48 CC 19 02 00 00 
{89} normal block at 0x00000219CC480480, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x00000219CC47CE20, 16 bytes long.
 Data: <&#176;&#234;F&#204;            > B0 EA 46 CC 19 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x00000219CC46EAB0, 40 bytes long.
 Data: < &#206;G&#204;      H&#204;    > 20 CE 47 CC 19 02 00 00 80 04 48 CC 19 02 00 00 
{66} normal block at 0x00000219CC47CEC0, 16 bytes long.
 Data: < &#234;} &#246;           > 80 EA 7D 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000219CC47D2D0, 16 bytes long.
 Data: <@&#233;} &#246;           > 40 E9 7D 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000219CC47D5F0, 16 bytes long.
 Data: <&#248;Wz &#246;           > F8 57 7A 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000219CC47CAB0, 16 bytes long.
 Data: <&#216;Wz &#246;           > D8 57 7A 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000219CC47D910, 16 bytes long.
 Data: <P z &#246;           > 50 04 7A 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000219CC47D8C0, 16 bytes long.
 Data: <0 z &#246;           > 30 04 7A 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000219CC47CCE0, 16 bytes long.
 Data: <&#224; z &#246;           > E0 02 7A 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000219CC47CDD0, 16 bytes long.
 Data: <  z &#246;           > 10 04 7A 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000219CC47D280, 16 bytes long.
 Data: <p z &#246;           > 70 04 7A 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000219CC47D3C0, 16 bytes long.
 Data: < &#192;x &#246;           > 18 C0 78 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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