Task 38616549

Name hif2a_2_A02_A36_r0_5-QUICO_ATM_OpenFF_NAGL_hif2a_2-1-6-RND9042_0
Workunit 31568394
Created 17 Apr 2026, 21:19:20 UTC
Sent 17 Apr 2026, 21:19:23 UTC
Report deadline 22 Apr 2026, 21:19:23 UTC
Received 17 Apr 2026, 23:22:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649660
Run time 2 hours 2 min 39 sec
CPU time 2 hours 5 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,671.41 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 482.01 MB
Peak swap size 7.92 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:21:32 (14200): wrapper (7.9.26016): starting
14:21:32 (14200): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A36_0.pdb
QB_A02_A36_0.xml
QB_A02_A36.inpcrd
QB_A02_A36_input.yaml
QB_A02_A36.pdb
QB_A02_A36.prmtop
QB_A02_A36_sys.xml
run.bat
run.sh
14:21:33 (14200): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:21:33 (14200): 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
16:20:57 (14200): C:/Windows/system32/cmd.exe exited; CPU time 7553.515625
16:20:57 (14200): 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: 93276305 bytes.
Dumping objects ->
{3835261} normal block at 0x000002BA9D024A60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835250} normal block at 0x000002BA9D025550, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x000002BA9D025470, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835228} normal block at 0x000002BA9D0254E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835217} normal block at 0x000002BA9D024E50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835186} normal block at 0x000002BA9EBCA010, 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) : {3835173} normal block at 0x000002BA9CFF5CC0, 8 bytes long.
 Data: <  &#245;&#156;&#186;   > 00 00 F5 9C BA 02 00 00 
{3833945} normal block at 0x000002BA9CFF6170, 8 bytes long.
 Data: < J&#206;&#158;&#186;   > 90 4A CE 9E BA 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000002BA9D000420, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002BA9D001360, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000002BA9D002220, 16 bytes long.
 Data: <H'  &#186;           > 48 27 00 9D BA 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002BA9D001EB0, 16 bytes long.
 Data: < '  &#186;           > 20 27 00 9D BA 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002BA9CFFC5A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000002BA9D001E60, 16 bytes long.
 Data: <&#248;&  &#186;           > F8 26 00 9D BA 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002BA9D0015A0, 16 bytes long.
 Data: <&#208;&  &#186;           > D0 26 00 9D BA 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002BA9D001FF0, 16 bytes long.
 Data: <&#168;&  &#186;           > A8 26 00 9D BA 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002BA9D001460, 16 bytes long.
 Data: < &  &#186;           > 80 26 00 9D BA 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002BA9CFFAA00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000002BA9D001960, 16 bytes long.
 Data: <&#248;   &#186;           > F8 12 00 9D BA 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002BA9CFFCCC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000002BA9D0018C0, 16 bytes long.
 Data: <&#208;   &#186;           > D0 12 00 9D BA 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002BA9D0015F0, 16 bytes long.
 Data: <&#168;   &#186;           > A8 12 00 9D BA 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002BA9D001A00, 16 bytes long.
 Data: <    &#186;           > 80 12 00 9D BA 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002BA9D0023B0, 16 bytes long.
 Data: <X   &#186;           > 58 12 00 9D BA 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002BA9D001B90, 16 bytes long.
 Data: <0   &#186;           > 30 12 00 9D BA 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002BA9D001910, 16 bytes long.
 Data: <    &#186;           > 08 12 00 9D BA 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002BA9CFFBF40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000002BA9D001AF0, 16 bytes long.
 Data: <&#224;   &#186;           > E0 11 00 9D BA 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002BA9D0011E0, 320 bytes long.
 Data: <&#240;   &#186;   @&#191;&#255;&#156;&#186;   > F0 1A 00 9D BA 02 00 00 40 BF FF 9C BA 02 00 00 
{268} normal block at 0x000002BA9D0014B0, 16 bytes long.
 Data: <`&  &#186;           > 60 26 00 9D BA 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002BA9D002360, 16 bytes long.
 Data: <8&  &#186;           > 38 26 00 9D BA 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002BA9CFFC480, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000002BA9D001D20, 16 bytes long.
 Data: < &  &#186;           > 10 26 00 9D BA 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002BA9CFFC180, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000002BA9D001DC0, 16 bytes long.
 Data: <X%  &#186;           > 58 25 00 9D BA 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002BA9D001870, 16 bytes long.
 Data: <0%  &#186;           > 30 25 00 9D BA 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002BA9D001820, 16 bytes long.
 Data: < %  &#186;           > 08 25 00 9D BA 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002BA9D002310, 16 bytes long.
 Data: <&#224;$  &#186;           > E0 24 00 9D BA 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002BA9D002040, 16 bytes long.
 Data: <&#184;$  &#186;           > B8 24 00 9D BA 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002BA9D001730, 16 bytes long.
 Data: < $  &#186;           > 90 24 00 9D BA 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002BA9D001FA0, 16 bytes long.
 Data: <&#192;&#171;&#255;&#156;&#186;           > C0 AB FF 9C BA 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002BA9CFFABC0, 40 bytes long.
 Data: <&#160;   &#186;    &#160;&#188;&#158;&#186;   > A0 1F 00 9D BA 02 00 00 10 A0 BC 9E BA 02 00 00 
{254} normal block at 0x000002BA9D0016E0, 16 bytes long.
 Data: <p$  &#186;           > 70 24 00 9D BA 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002BA9D001780, 16 bytes long.
 Data: <H$  &#186;           > 48 24 00 9D BA 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002BA9CFFCBA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000002BA9D001690, 16 bytes long.
 Data: < $  &#186;           > 20 24 00 9D BA 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000002BA9D002420, 992 bytes long.
 Data: <    &#186;   &#160;&#203;&#255;&#156;&#186;   > 90 16 00 9D BA 02 00 00 A0 CB FF 9C BA 02 00 00 
{86} normal block at 0x000002BA9CFFCD20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000002BA9CFF6440, 16 bytes long.
 Data: <&#160;&#172;&#255;&#156;&#186;           > A0 AC FF 9C BA 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000002BA9CFFACA0, 40 bytes long.
 Data: <@d&#255;&#156;&#186;    &#205;&#255;&#156;&#186;   > 40 64 FF 9C BA 02 00 00 20 CD FF 9C BA 02 00 00 
{63} normal block at 0x000002BA9CFF6580, 16 bytes long.
 Data: < &#234;&#198;&#150;&#247;           > 80 EA C6 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002BA9CFF5C70, 16 bytes long.
 Data: <@&#233;&#198;&#150;&#247;           > 40 E9 C6 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002BA9CFF6B20, 16 bytes long.
 Data: <&#248;W&#195;&#150;&#247;           > F8 57 C3 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002BA9CFF6670, 16 bytes long.
 Data: <&#216;W&#195;&#150;&#247;           > D8 57 C3 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002BA9CFF6AD0, 16 bytes long.
 Data: <P &#195;&#150;&#247;           > 50 04 C3 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002BA9CFF6A80, 16 bytes long.
 Data: <0 &#195;&#150;&#247;           > 30 04 C3 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002BA9CFF6530, 16 bytes long.
 Data: <&#224; &#195;&#150;&#247;           > E0 02 C3 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002BA9CFF5BD0, 16 bytes long.
 Data: <  &#195;&#150;&#247;           > 10 04 C3 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002BA9CFF62B0, 16 bytes long.
 Data: <p &#195;&#150;&#247;           > 70 04 C3 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000002BA9CFF69E0, 16 bytes long.
 Data: < &#192;&#193;&#150;&#247;           > 18 C0 C1 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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