Task 38628114

Name hif2a_2_A32_A25_r0_3-QUICO_ATM_OpenFF_NAGL_hif2a_2-3-6-RND1430_0
Workunit 31577824
Created 24 Apr 2026, 16:02:16 UTC
Sent 24 Apr 2026, 16:02:22 UTC
Report deadline 29 Apr 2026, 16:02:22 UTC
Received 25 Apr 2026, 12:41:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 163955
Run time 1 hours 59 min 54 sec
CPU time 1 hours 48 min 41 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,720.45 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 480.80 MB
Peak swap size 8.06 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
12:41:29 (37212): wrapper (7.9.26016): starting
12:41:29 (37212): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A25_0.pdb
QB_A32_A25_0.xml
QB_A32_A25.inpcrd
QB_A32_A25_input.yaml
QB_A32_A25.pdb
QB_A32_A25.prmtop
QB_A32_A25_sys.xml
run.bat
run.sh
12:41:30 (37212): Library/usr/bin/tar.exe exited; CPU time 0.031250
12:41:30 (37212): 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 'G:\PROGRAM1\BOINC\DATA\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 'G:\PROGRAM1\BOINC\DATA\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
14:40:50 (37212): C:/Windows/system32/cmd.exe exited; CPU time 6521.171875
14:40:50 (37212): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 123523959 bytes.
Dumping objects ->
{3835280} normal block at 0x0000017845B3CCE0, 48 bytes long.
 Data: <PATH=G:\PROGRAM1> 50 41 54 48 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{3835269} normal block at 0x0000017845B3D140, 48 bytes long.
 Data: <HOME=G:\PROGRAM1> 48 4F 4D 45 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{3835258} normal block at 0x0000017843E57A80, 48 bytes long.
 Data: <TMP=G:\PROGRAM1\> 54 4D 50 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 5C 
{3835247} normal block at 0x0000017843E57A10, 48 bytes long.
 Data: <TEMP=G:\PROGRAM1> 54 45 4D 50 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{3835236} normal block at 0x0000017843E579A0, 48 bytes long.
 Data: <TMPDIR=G:\PROGRA> 54 4D 50 44 49 52 3D 47 3A 5C 50 52 4F 47 52 41 
{3835205} normal block at 0x0000017845ADFEF0, 64 bytes long.
 Data: <PATH=G:\PROGRAM1> 50 41 54 48 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{3835194} normal block at 0x0000017845B40C60, 102 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) : {3835191} normal block at 0x0000017843E50B80, 8 bytes long.
 Data: <  &#226;Cx   > 00 00 E2 43 78 01 00 00 
{3834568} normal block at 0x0000017845B40F20, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000017843E50AE0, 8 bytes long.
 Data: <0&#193;&#183;Ex   > 30 C1 B7 45 78 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000017843E44890, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000017843E3E6F0, 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 0x0000017843E587F0, 16 bytes long.
 Data: < &#148;&#229;Cx           > 98 94 E5 43 78 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000017843E58200, 16 bytes long.
 Data: <p&#148;&#229;Cx           > 70 94 E5 43 78 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000017843E54B80, 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 0x0000017843E58AC0, 16 bytes long.
 Data: <H&#148;&#229;Cx           > 48 94 E5 43 78 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000017843E589D0, 16 bytes long.
 Data: < &#148;&#229;Cx           > 20 94 E5 43 78 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000017843E584D0, 16 bytes long.
 Data: <&#248;&#147;&#229;Cx           > F8 93 E5 43 78 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000017843E58480, 16 bytes long.
 Data: <&#208;&#147;&#229;Cx           > D0 93 E5 43 78 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000017843E57D20, 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 0x0000017843E58430, 16 bytes long.
 Data: < /&#228;Cx           > 18 2F E4 43 78 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000017843E54B20, 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 0x0000017843E58E30, 16 bytes long.
 Data: <&#240;.&#228;Cx           > F0 2E E4 43 78 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000017843E58BB0, 16 bytes long.
 Data: <&#200;.&#228;Cx           > C8 2E E4 43 78 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000017843E58A70, 16 bytes long.
 Data: <&#160;.&#228;Cx           > A0 2E E4 43 78 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000017843E58980, 16 bytes long.
 Data: <x.&#228;Cx           > 78 2E E4 43 78 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000017843E59100, 16 bytes long.
 Data: <P.&#228;Cx           > 50 2E E4 43 78 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000017843E58DE0, 16 bytes long.
 Data: <(.&#228;Cx           > 28 2E E4 43 78 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017843E543A0, 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 0x0000017843E588E0, 16 bytes long.
 Data: < .&#228;Cx           > 00 2E E4 43 78 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000017843E42E00, 320 bytes long.
 Data: <&#224; &#229;Cx   &#160;C&#229;Cx   > E0 88 E5 43 78 01 00 00 A0 43 E5 43 78 01 00 00 
{277} normal block at 0x0000017843E587A0, 16 bytes long.
 Data: <&#176;&#147;&#229;Cx           > B0 93 E5 43 78 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000017843E58930, 16 bytes long.
 Data: < &#147;&#229;Cx           > 88 93 E5 43 78 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000017843E54220, 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 0x0000017843E58D40, 16 bytes long.
 Data: <`&#147;&#229;Cx           > 60 93 E5 43 78 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000017843E549A0, 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 0x0000017843E583E0, 16 bytes long.
 Data: <&#168;&#146;&#229;Cx           > A8 92 E5 43 78 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000017843E582A0, 16 bytes long.
 Data: < &#146;&#229;Cx           > 80 92 E5 43 78 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000017843E58390, 16 bytes long.
 Data: <X&#146;&#229;Cx           > 58 92 E5 43 78 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000017843E58A20, 16 bytes long.
 Data: <0&#146;&#229;Cx           > 30 92 E5 43 78 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000017843E58750, 16 bytes long.
 Data: < &#146;&#229;Cx           > 08 92 E5 43 78 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000017843E58CF0, 16 bytes long.
 Data: <&#224;&#145;&#229;Cx           > E0 91 E5 43 78 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000017843E59010, 16 bytes long.
 Data: <&#192; &#229;Cx           > C0 7F E5 43 78 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000017843E57FC0, 40 bytes long.
 Data: <  &#229;Cx   &#240;&#254;&#173;Ex   > 10 90 E5 43 78 01 00 00 F0 FE AD 45 78 01 00 00 
{263} normal block at 0x0000017843E58CA0, 16 bytes long.
 Data: <&#192;&#145;&#229;Cx           > C0 91 E5 43 78 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000017843E590B0, 16 bytes long.
 Data: < &#145;&#229;Cx           > 98 91 E5 43 78 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000017843E54640, 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 0x0000017843E58340, 16 bytes long.
 Data: <p&#145;&#229;Cx           > 70 91 E5 43 78 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000017843E59170, 992 bytes long.
 Data: <@&#131;&#229;Cx   @F&#229;Cx   > 40 83 E5 43 78 01 00 00 40 46 E5 43 78 01 00 00 
{95} normal block at 0x0000017843E54160, 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 0x0000017843E501D0, 16 bytes long.
 Data: < #&#228;Cx           > 00 23 E4 43 78 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000017843E42300, 40 bytes long.
 Data: <&#208; &#229;Cx   `A&#229;Cx   > D0 01 E5 43 78 01 00 00 60 41 E5 43 78 01 00 00 
{72} normal block at 0x0000017843E50BD0, 16 bytes long.
 Data: < &#234;&#192;&#181;&#246;           > 80 EA C0 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000017843E50680, 16 bytes long.
 Data: <@&#233;&#192;&#181;&#246;           > 40 E9 C0 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000017843E50590, 16 bytes long.
 Data: <&#248;W&#189;&#181;&#246;           > F8 57 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000017843E4FFA0, 16 bytes long.
 Data: <&#216;W&#189;&#181;&#246;           > D8 57 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000017843E504A0, 16 bytes long.
 Data: <P &#189;&#181;&#246;           > 50 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000017843E4FDC0, 16 bytes long.
 Data: <0 &#189;&#181;&#246;           > 30 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000017843E509F0, 16 bytes long.
 Data: <&#224; &#189;&#181;&#246;           > E0 02 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000017843E505E0, 16 bytes long.
 Data: <  &#189;&#181;&#246;           > 10 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000017843E50360, 16 bytes long.
 Data: <p &#189;&#181;&#246;           > 70 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000017843E50A40, 16 bytes long.
 Data: < &#192;&#187;&#181;&#246;           > 18 C0 BB B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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