Task 38623392

Name hif2a_2_A12_A23_r0_3-QUICO_ATM_OpenFF_NAGL_hif2a_2-5-6-RND9840_0
Workunit 31574013
Created 21 Apr 2026, 11:56:10 UTC
Sent 21 Apr 2026, 11:56:14 UTC
Report deadline 26 Apr 2026, 11:56:14 UTC
Received 21 Apr 2026, 17:12:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 506550
Run time 3 hours 29 min 17 sec
CPU time 3 hours 28 min 37 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,073.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 460.00 MB
Peak swap size 12.77 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
06:43:15 (16332): wrapper (7.9.26016): starting
06:43:15 (16332): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A23_0.pdb
QB_A12_A23_0.xml
QB_A12_A23.inpcrd
QB_A12_A23_input.yaml
QB_A12_A23.pdb
QB_A12_A23.prmtop
QB_A12_A23_sys.xml
run.bat
run.sh
06:43:16 (16332): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:43:16 (16332): 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.
tar: run.log: file changed as we read it
10:11:40 (16332): C:/Windows/system32/cmd.exe exited; CPU time 12517.703125
10:11:40 (16332): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 163678999 bytes.
Dumping objects ->
{3835320} normal block at 0x0000024AFA02D960, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835309} normal block at 0x0000024AFA02D8F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x0000024AFA02D260, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835287} normal block at 0x0000024AF83549B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x0000024AF8354860, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835245} normal block at 0x0000024AFA077A80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x0000024AFA0D4C70, 155 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) : {3835231} normal block at 0x0000024AF834D630, 8 bytes long.
 Data: <  &#131;&#248;J   > 00 00 83 F8 4A 02 00 00 
{3834583} normal block at 0x0000024AFA0D4490, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000024AF834D4F0, 8 bytes long.
 Data: <p&#215;3&#248;J   > 70 D7 33 F8 4A 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000024AF83422C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000024AF833EBB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000024AF8355410, 16 bytes long.
 Data: < f5&#248;J           > 08 66 35 F8 4A 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000024AF8355550, 16 bytes long.
 Data: <&#224;e5&#248;J           > E0 65 35 F8 4A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024AF834FF10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000024AF8355F50, 16 bytes long.
 Data: <&#184;e5&#248;J           > B8 65 35 F8 4A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024AF83553C0, 16 bytes long.
 Data: < e5&#248;J           > 90 65 35 F8 4A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024AF83561D0, 16 bytes long.
 Data: <he5&#248;J           > 68 65 35 F8 4A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024AF83555F0, 16 bytes long.
 Data: <@e5&#248;J           > 40 65 35 F8 4A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024AF8354710, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000024AF8356180, 16 bytes long.
 Data: <&#232;&#252;3&#248;J           > E8 FC 33 F8 4A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024AF834FD90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000024AF8355FA0, 16 bytes long.
 Data: <&#192;&#252;3&#248;J           > C0 FC 33 F8 4A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024AF8355460, 16 bytes long.
 Data: < &#252;3&#248;J           > 98 FC 33 F8 4A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024AF8355C30, 16 bytes long.
 Data: <p&#252;3&#248;J           > 70 FC 33 F8 4A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024AF83560E0, 16 bytes long.
 Data: <H&#252;3&#248;J           > 48 FC 33 F8 4A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024AF83557D0, 16 bytes long.
 Data: < &#252;3&#248;J           > 20 FC 33 F8 4A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024AF8355F00, 16 bytes long.
 Data: <&#248;&#251;3&#248;J           > F8 FB 33 F8 4A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024AF834FA30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000024AF83558C0, 16 bytes long.
 Data: <&#208;&#251;3&#248;J           > D0 FB 33 F8 4A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024AF833FBD0, 320 bytes long.
 Data: <&#192;X5&#248;J   0&#250;4&#248;J   > C0 58 35 F8 4A 02 00 00 30 FA 34 F8 4A 02 00 00 
{275} normal block at 0x0000024AF8355B90, 16 bytes long.
 Data: < e5&#248;J           > 20 65 35 F8 4A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024AF8355E10, 16 bytes long.
 Data: <&#248;d5&#248;J           > F8 64 35 F8 4A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024AF834F970, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000024AF8356090, 16 bytes long.
 Data: <&#208;d5&#248;J           > D0 64 35 F8 4A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024AF834FDF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000024AF8355870, 16 bytes long.
 Data: < d5&#248;J           > 18 64 35 F8 4A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024AF8355370, 16 bytes long.
 Data: <&#240;c5&#248;J           > F0 63 35 F8 4A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024AF8355BE0, 16 bytes long.
 Data: <&#200;c5&#248;J           > C8 63 35 F8 4A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024AF8355D20, 16 bytes long.
 Data: <&#160;c5&#248;J           > A0 63 35 F8 4A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024AF8356040, 16 bytes long.
 Data: <xc5&#248;J           > 78 63 35 F8 4A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024AF8355320, 16 bytes long.
 Data: <Pc5&#248;J           > 50 63 35 F8 4A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024AF8355B40, 16 bytes long.
 Data: < J5&#248;J           > 90 4A 35 F8 4A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024AF8354A90, 40 bytes long.
 Data: <@[5&#248;J    z &#250;J   > 40 5B 35 F8 4A 02 00 00 80 7A 07 FA 4A 02 00 00 
{261} normal block at 0x0000024AF8355DC0, 16 bytes long.
 Data: <0c5&#248;J           > 30 63 35 F8 4A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024AF8356270, 16 bytes long.
 Data: < c5&#248;J           > 08 63 35 F8 4A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000024AF834FD30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000024AF8355CD0, 16 bytes long.
 Data: <&#224;b5&#248;J           > E0 62 35 F8 4A 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000024AF83562E0, 992 bytes long.
 Data: <&#208;\5&#248;J   0&#253;4&#248;J   > D0 5C 35 F8 4A 02 00 00 30 FD 34 F8 4A 02 00 00 
{93} normal block at 0x0000024AF834F1F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000024AF834D680, 16 bytes long.
 Data: < J5&#248;J           > 20 4A 35 F8 4A 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000024AF8354A20, 40 bytes long.
 Data: < &#214;4&#248;J   &#240;&#241;4&#248;J   > 80 D6 34 F8 4A 02 00 00 F0 F1 34 F8 4A 02 00 00 
{70} normal block at 0x0000024AF834CEB0, 16 bytes long.
 Data: < &#234;&#227;&#135;&#247;           > 80 EA E3 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000024AF834D130, 16 bytes long.
 Data: <@&#233;&#227;&#135;&#247;           > 40 E9 E3 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000024AF834D9F0, 16 bytes long.
 Data: <&#248;W&#224;&#135;&#247;           > F8 57 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024AF834D9A0, 16 bytes long.
 Data: <&#216;W&#224;&#135;&#247;           > D8 57 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024AF834D8B0, 16 bytes long.
 Data: <P &#224;&#135;&#247;           > 50 04 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024AF834D040, 16 bytes long.
 Data: <0 &#224;&#135;&#247;           > 30 04 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024AF834D0E0, 16 bytes long.
 Data: <&#224; &#224;&#135;&#247;           > E0 02 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024AF834D590, 16 bytes long.
 Data: <  &#224;&#135;&#247;           > 10 04 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024AF834D860, 16 bytes long.
 Data: <p &#224;&#135;&#247;           > 70 04 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000024AF834DC20, 16 bytes long.
 Data: < &#192;&#222;&#135;&#247;           > 18 C0 DE 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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