Task 38624281

Name hif2a_2_A20_A19_r0_2-QUICO_ATM_OpenFF_NAGL_hif2a_2-1-6-RND4833_1
Workunit 31568035
Created 22 Apr 2026, 17:59:14 UTC
Sent 22 Apr 2026, 17:59:17 UTC
Report deadline 27 Apr 2026, 17:59:17 UTC
Received 23 Apr 2026, 9:21:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 622440
Run time 2 hours 54 min 58 sec
CPU time 2 hours 51 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 20,672.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 451.03 MB
Peak swap size 8.01 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
08:28:07 (52024): wrapper (7.9.26016): starting
08:28:07 (52024): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A19_0.pdb
QB_A20_A19_0.xml
QB_A20_A19.inpcrd
QB_A20_A19_input.yaml
QB_A20_A19.pdb
QB_A20_A19.prmtop
QB_A20_A19_sys.xml
run.bat
run.sh
08:28:08 (52024): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:28:08 (52024): 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.
tar: run.log: file changed as we read it
11:22:03 (52024): C:/Windows/system32/cmd.exe exited; CPU time 10307.281250
11:22:03 (52024): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 180887713 bytes.
Dumping objects ->
{3835342} normal block at 0x000001EE3FDF90B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835331} normal block at 0x000001EE3FDF9040, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835320} normal block at 0x000001EE3FDF86A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835309} normal block at 0x000001EE3FDF8A20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x000001EE3E014E70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835267} normal block at 0x000001EE3FE0B880, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835256} normal block at 0x000001EE3FE1CBC0, 100 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) : {3835253} normal block at 0x000001EE3E00DB20, 8 bytes long.
 Data: <  i>&#238;   > 00 00 69 3E EE 01 00 00 
{3834590} normal block at 0x000001EE3FE1D5C0, 100 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000001EE3E00D1C0, 8 bytes long.
 Data: <P&#215;&#255;=&#238;   > 50 D7 FF 3D EE 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001EE3E000C80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001EE3E001D50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001EE3E015A70, 16 bytes long.
 Data: <&#184;g >&#238;           > B8 67 01 3E EE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001EE3E015A20, 16 bytes long.
 Data: < g >&#238;           > 90 67 01 3E EE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EE3E011300, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001EE3E015D90, 16 bytes long.
 Data: <hg >&#238;           > 68 67 01 3E EE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EE3E0159D0, 16 bytes long.
 Data: <@g >&#238;           > 40 67 01 3E EE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EE3E015980, 16 bytes long.
 Data: < g >&#238;           > 18 67 01 3E EE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001EE3E0163D0, 16 bytes long.
 Data: <&#240;f >&#238;           > F0 66 01 3E EE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EE3E014C40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001EE3E015930, 16 bytes long.
 Data: <   >&#238;           > 88 07 00 3E EE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001EE3E010FA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001EE3E0158E0, 16 bytes long.
 Data: <`  >&#238;           > 60 07 00 3E EE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EE3E015890, 16 bytes long.
 Data: <8  >&#238;           > 38 07 00 3E EE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EE3E016330, 16 bytes long.
 Data: <   >&#238;           > 10 07 00 3E EE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EE3E0162E0, 16 bytes long.
 Data: <&#232;  >&#238;           > E8 06 00 3E EE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EE3E016420, 16 bytes long.
 Data: <&#192;  >&#238;           > C0 06 00 3E EE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EE3E016240, 16 bytes long.
 Data: <   >&#238;           > 98 06 00 3E EE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EE3E0117E0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{274} normal block at 0x000001EE3E015D40, 16 bytes long.
 Data: <p  >&#238;           > 70 06 00 3E EE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EE3E000670, 320 bytes long.
 Data: <@] >&#238;   &#224;  >&#238;   > 40 5D 01 3E EE 01 00 00 E0 17 01 3E EE 01 00 00 
{272} normal block at 0x000001EE3E0157F0, 16 bytes long.
 Data: <&#208;f >&#238;           > D0 66 01 3E EE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001EE3E0156B0, 16 bytes long.
 Data: <&#168;f >&#238;           > A8 66 01 3E EE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EE3E0115A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001EE3E015CA0, 16 bytes long.
 Data: < f >&#238;           > 80 66 01 3E EE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EE3E010B80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001EE3E015B60, 16 bytes long.
 Data: <&#200;e >&#238;           > C8 65 01 3E EE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EE3E015660, 16 bytes long.
 Data: <&#160;e >&#238;           > A0 65 01 3E EE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EE3E016290, 16 bytes long.
 Data: <xe >&#238;           > 78 65 01 3E EE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EE3E015840, 16 bytes long.
 Data: <Pe >&#238;           > 50 65 01 3E EE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001EE3E0161A0, 16 bytes long.
 Data: <(e >&#238;           > 28 65 01 3E EE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EE3E0161F0, 16 bytes long.
 Data: < e >&#238;           > 00 65 01 3E EE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001EE3E016100, 16 bytes long.
 Data: <&#192;O >&#238;           > C0 4F 01 3E EE 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001EE3E014FC0, 40 bytes long.
 Data: < a >&#238;    &#184;&#224;?&#238;   > 00 61 01 3E EE 01 00 00 80 B8 E0 3F EE 01 00 00 
{258} normal block at 0x000001EE3E015C50, 16 bytes long.
 Data: <&#224;d >&#238;           > E0 64 01 3E EE 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001EE3E015570, 16 bytes long.
 Data: <&#184;d >&#238;           > B8 64 01 3E EE 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001EE3E010DC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001EE3E016150, 16 bytes long.
 Data: < d >&#238;           > 90 64 01 3E EE 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001EE3E016490, 992 bytes long.
 Data: <Pa >&#238;   &#192;  >&#238;   > 50 61 01 3E EE 01 00 00 C0 0D 01 3E EE 01 00 00 
{90} normal block at 0x000001EE3E011000, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001EE3E00DAD0, 16 bytes long.
 Data: <&#240;J >&#238;           > F0 4A 01 3E EE 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001EE3E014AF0, 40 bytes long.
 Data: <&#208;&#218; >&#238;      >&#238;   > D0 DA 00 3E EE 01 00 00 00 10 01 3E EE 01 00 00 
{67} normal block at 0x000001EE3E00DF80, 16 bytes long.
 Data: < &#234;&#254; &#246;           > 80 EA FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EE3E00DE90, 16 bytes long.
 Data: <@&#233;&#254; &#246;           > 40 E9 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EE3E00D170, 16 bytes long.
 Data: <&#248;W&#251; &#246;           > F8 57 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EE3E00DA80, 16 bytes long.
 Data: <&#216;W&#251; &#246;           > D8 57 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EE3E00D120, 16 bytes long.
 Data: <P &#251; &#246;           > 50 04 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EE3E00D2B0, 16 bytes long.
 Data: <0 &#251; &#246;           > 30 04 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EE3E00DF30, 16 bytes long.
 Data: <&#224; &#251; &#246;           > E0 02 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001EE3E00DBC0, 16 bytes long.
 Data: <  &#251; &#246;           > 10 04 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001EE3E00D0D0, 16 bytes long.
 Data: <p &#251; &#246;           > 70 04 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001EE3E00D8A0, 16 bytes long.
 Data: < &#192;&#249; &#246;           > 18 C0 F9 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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