Task 38615089

Name hif2a_2_A01_A37_r0_2-QUICO_ATM_OpenFF_NAGL_hif2a_2-1-6-RND8730_0
Workunit 31567396
Created 17 Apr 2026, 16:26:25 UTC
Sent 17 Apr 2026, 16:26:28 UTC
Report deadline 22 Apr 2026, 16:26:28 UTC
Received 17 Apr 2026, 19:12:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 606178
Run time 2 hours 44 min 53 sec
CPU time 2 hours 42 min 16 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,205.19 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 454.98 MB
Peak swap size 6.49 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:27:32 (11028): wrapper (7.9.26016): starting
18:27:32 (11028): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A37_0.pdb
QB_A01_A37_0.xml
QB_A01_A37.inpcrd
QB_A01_A37_input.yaml
QB_A01_A37.pdb
QB_A01_A37.prmtop
QB_A01_A37_sys.xml
run.bat
run.sh
18:27:33 (11028): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:27:33 (11028): 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
21:11:28 (11028): C:/Windows/system32/cmd.exe exited; CPU time 9736.906250
21:11:28 (11028): 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: 194461391 bytes.
Dumping objects ->
{3835258} normal block at 0x000001969252EEC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835247} normal block at 0x000001969252F080, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x0000019690876800, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835225} normal block at 0x0000019690876790, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x0000019690876B80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835183} normal block at 0x0000019692577930, 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) : {3835170} normal block at 0x000001969086E920, 8 bytes long.
 Data: <    &#150;   > 00 00 80 90 96 01 00 00 
{3833963} normal block at 0x000001969086F2D0, 8 bytes long.
 Data: < b&#135; &#150;   > 90 62 87 90 96 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000019690861750, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000019690863600, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000019690877670, 16 bytes long.
 Data: < &#134;&#135; &#150;           > 88 86 87 90 96 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000019690877E40, 16 bytes long.
 Data: <`&#134;&#135; &#150;           > 60 86 87 90 96 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000019690870B90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000019690877CB0, 16 bytes long.
 Data: <8&#134;&#135; &#150;           > 38 86 87 90 96 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000019690878250, 16 bytes long.
 Data: < &#134;&#135; &#150;           > 10 86 87 90 96 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019690877E90, 16 bytes long.
 Data: <&#232;&#133;&#135; &#150;           > E8 85 87 90 96 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019690877580, 16 bytes long.
 Data: <&#192;&#133;&#135; &#150;           > C0 85 87 90 96 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019690876B10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000019690877A80, 16 bytes long.
 Data: <88&#134; &#150;           > 38 38 86 90 96 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000196908715B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000019690877440, 16 bytes long.
 Data: < 8&#134; &#150;           > 10 38 86 90 96 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000196908774E0, 16 bytes long.
 Data: <&#232;7&#134; &#150;           > E8 37 86 90 96 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019690877A30, 16 bytes long.
 Data: <&#192;7&#134; &#150;           > C0 37 86 90 96 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019690877DF0, 16 bytes long.
 Data: < 7&#134; &#150;           > 98 37 86 90 96 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000196908776C0, 16 bytes long.
 Data: <p7&#134; &#150;           > 70 37 86 90 96 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019690877620, 16 bytes long.
 Data: <H7&#134; &#150;           > 48 37 86 90 96 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019690871730, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000019690878200, 16 bytes long.
 Data: < 7&#134; &#150;           > 20 37 86 90 96 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019690863720, 320 bytes long.
 Data: < &#130;&#135; &#150;   0 &#135; &#150;   > 00 82 87 90 96 01 00 00 30 17 87 90 96 01 00 00 
{277} normal block at 0x0000019690877EE0, 16 bytes long.
 Data: <&#160;&#133;&#135; &#150;           > A0 85 87 90 96 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019690877530, 16 bytes long.
 Data: <x&#133;&#135; &#150;           > 78 85 87 90 96 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019690870EF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x00000196908781B0, 16 bytes long.
 Data: <P&#133;&#135; &#150;           > 50 85 87 90 96 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019690871070, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000019690877C60, 16 bytes long.
 Data: < &#132;&#135; &#150;           > 98 84 87 90 96 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000196908779E0, 16 bytes long.
 Data: <p&#132;&#135; &#150;           > 70 84 87 90 96 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019690877490, 16 bytes long.
 Data: <H&#132;&#135; &#150;           > 48 84 87 90 96 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019690877B70, 16 bytes long.
 Data: < &#132;&#135; &#150;           > 20 84 87 90 96 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019690877DA0, 16 bytes long.
 Data: <&#248;&#131;&#135; &#150;           > F8 83 87 90 96 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000196908775D0, 16 bytes long.
 Data: <&#208;&#131;&#135; &#150;           > D0 83 87 90 96 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019690878160, 16 bytes long.
 Data: <@m&#135; &#150;           > 40 6D 87 90 96 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019690876D40, 40 bytes long.
 Data: <` &#135; &#150;   0yW&#146;&#150;   > 60 81 87 90 96 01 00 00 30 79 57 92 96 01 00 00 
{263} normal block at 0x0000019690878110, 16 bytes long.
 Data: <&#176;&#131;&#135; &#150;           > B0 83 87 90 96 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000196908773A0, 16 bytes long.
 Data: < &#131;&#135; &#150;           > 88 83 87 90 96 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019690870F50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x00000196908773F0, 16 bytes long.
 Data: <`&#131;&#135; &#150;           > 60 83 87 90 96 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019690878360, 992 bytes long.
 Data: <&#240;s&#135; &#150;   P &#135; &#150;   > F0 73 87 90 96 01 00 00 50 0F 87 90 96 01 00 00 
{95} normal block at 0x0000019690870E90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001969086EA60, 16 bytes long.
 Data: <@&#225;&#133; &#150;           > 40 E1 85 90 96 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001969085E140, 40 bytes long.
 Data: <`&#234;&#134; &#150;     &#135; &#150;   > 60 EA 86 90 96 01 00 00 90 0E 87 90 96 01 00 00 
{72} normal block at 0x000001969086E6A0, 16 bytes long.
 Data: < &#234;&#188;&#233;&#247;           > 80 EA BC E9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001969086EF60, 16 bytes long.
 Data: <@&#233;&#188;&#233;&#247;           > 40 E9 BC E9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001969086E970, 16 bytes long.
 Data: <&#248;W&#185;&#233;&#247;           > F8 57 B9 E9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001969086EBA0, 16 bytes long.
 Data: <&#216;W&#185;&#233;&#247;           > D8 57 B9 E9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001969086F280, 16 bytes long.
 Data: <P &#185;&#233;&#247;           > 50 04 B9 E9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001969086EF10, 16 bytes long.
 Data: <0 &#185;&#233;&#247;           > 30 04 B9 E9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001969086E650, 16 bytes long.
 Data: <&#224; &#185;&#233;&#247;           > E0 02 B9 E9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001969086EE70, 16 bytes long.
 Data: <  &#185;&#233;&#247;           > 10 04 B9 E9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001969086E9C0, 16 bytes long.
 Data: <p &#185;&#233;&#247;           > 70 04 B9 E9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001969086F370, 16 bytes long.
 Data: < &#192;&#183;&#233;&#247;           > 18 C0 B7 E9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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