Task 38620384

Name p38_2_A04_A15_r0_2-QUICO_ATM_OpenFF_NAGL_p38_2-3-6-RND3927_0
Workunit 31571586
Created 19 Apr 2026, 8:12:44 UTC
Sent 19 Apr 2026, 8:12:47 UTC
Report deadline 24 Apr 2026, 8:12:47 UTC
Received 20 Apr 2026, 9:30:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 592673
Run time 5 hours 22 min 19 sec
CPU time 5 hours 22 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,994.97 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 662.43 MB
Peak swap size 6.90 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
01:44:08 (2900): wrapper (7.9.26016): starting
01:44:08 (2900): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A15_0.pdb
QB_A04_A15_0.xml
QB_A04_A15.inpcrd
QB_A04_A15_input.yaml
QB_A04_A15.pdb
QB_A04_A15.prmtop
QB_A04_A15_sys.xml
run.bat
run.sh
01:44:10 (2900): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:44:10 (2900): 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\5\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\5\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
07:01:12 (2900): C:/Windows/system32/cmd.exe exited; CPU time 19339.390625
07:01:12 (2900): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 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: 245262683 bytes.
Dumping objects ->
{3835326} normal block at 0x000001E9791554C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835315} normal block at 0x000001E979155220, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835304} normal block at 0x000001E979155B50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835293} normal block at 0x000001E979154DC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835282} normal block at 0x000001E979155610, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835251} normal block at 0x000001E97AD15550, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x000001E9791290E0, 200 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) : {3835237} normal block at 0x000001E9791310C0, 8 bytes long.
 Data: <   y&#233;   > 00 00 10 79 E9 01 00 00 
{3834587} normal block at 0x000001E979129630, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000001E979131020, 8 bytes long.
 Data: <&#224;v y&#233;   > E0 76 15 79 E9 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001E979131AA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E97911ABC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000001E9791276E0, 16 bytes long.
 Data: <&#248;+ y&#233;           > F8 2B 13 79 E9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E9791274B0, 16 bytes long.
 Data: <&#208;+ y&#233;           > D0 2B 13 79 E9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E97912D3F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000001E9791270A0, 16 bytes long.
 Data: <&#168;+ y&#233;           > A8 2B 13 79 E9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E979127780, 16 bytes long.
 Data: < + y&#233;           > 80 2B 13 79 E9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E979127050, 16 bytes long.
 Data: <X+ y&#233;           > 58 2B 13 79 E9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E979127230, 16 bytes long.
 Data: <0+ y&#233;           > 30 2B 13 79 E9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E97912BD80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000001E979127000, 16 bytes long.
 Data: <x\ y&#233;           > 78 5C 11 79 E9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E97912D210, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000001E979126F60, 16 bytes long.
 Data: <P\ y&#233;           > 50 5C 11 79 E9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E9791273C0, 16 bytes long.
 Data: <(\ y&#233;           > 28 5C 11 79 E9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E979126D30, 16 bytes long.
 Data: < \ y&#233;           > 00 5C 11 79 E9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E979126CE0, 16 bytes long.
 Data: <&#216;[ y&#233;           > D8 5B 11 79 E9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E979130FD0, 16 bytes long.
 Data: <&#176;[ y&#233;           > B0 5B 11 79 E9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E979130F30, 16 bytes long.
 Data: < [ y&#233;           > 88 5B 11 79 E9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E97912D2D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000001E979130EE0, 16 bytes long.
 Data: <`[ y&#233;           > 60 5B 11 79 E9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E979115B60, 320 bytes long.
 Data: <&#224;  y&#233;   &#208;&#210; y&#233;   > E0 0E 13 79 E9 01 00 00 D0 D2 12 79 E9 01 00 00 
{269} normal block at 0x000001E979130E90, 16 bytes long.
 Data: < + y&#233;           > 10 2B 13 79 E9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E979131160, 16 bytes long.
 Data: <&#232;* y&#233;           > E8 2A 13 79 E9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E97912D5D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000001E979130E40, 16 bytes long.
 Data: <&#192;* y&#233;           > C0 2A 13 79 E9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E97912D270, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000001E979131110, 16 bytes long.
 Data: < * y&#233;           > 08 2A 13 79 E9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E979130CB0, 16 bytes long.
 Data: <&#224;) y&#233;           > E0 29 13 79 E9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E979130F80, 16 bytes long.
 Data: <&#184;) y&#233;           > B8 29 13 79 E9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E979131250, 16 bytes long.
 Data: < ) y&#233;           > 90 29 13 79 E9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E979131200, 16 bytes long.
 Data: <h) y&#233;           > 68 29 13 79 E9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E979130DF0, 16 bytes long.
 Data: <@) y&#233;           > 40 29 13 79 E9 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E979131070, 16 bytes long.
 Data: <&#160;&#188; y&#233;           > A0 BC 12 79 E9 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001E97912BCA0, 40 bytes long.
 Data: <p  y&#233;   PU&#209;z&#233;   > 70 10 13 79 E9 01 00 00 50 55 D1 7A E9 01 00 00 
{255} normal block at 0x000001E979130DA0, 16 bytes long.
 Data: < ) y&#233;           > 20 29 13 79 E9 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001E979130C10, 16 bytes long.
 Data: <&#248;( y&#233;           > F8 28 13 79 E9 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001E97912D870, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000001E979130B70, 16 bytes long.
 Data: <&#208;( y&#233;           > D0 28 13 79 E9 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001E9791328D0, 992 bytes long.
 Data: <p  y&#233;   p&#216; y&#233;   > 70 0B 13 79 E9 01 00 00 70 D8 12 79 E9 01 00 00 
{87} normal block at 0x000001E97912DB70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000001E979127460, 16 bytes long.
 Data: <&#224;&#186; y&#233;           > E0 BA 12 79 E9 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001E97912BAE0, 40 bytes long.
 Data: <`t y&#233;   p&#219; y&#233;   > 60 74 12 79 E9 01 00 00 70 DB 12 79 E9 01 00 00 
{64} normal block at 0x000001E979126D80, 16 bytes long.
 Data: < &#234;>%&#246;           > 80 EA 3E 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E979126BF0, 16 bytes long.
 Data: <@&#233;>%&#246;           > 40 E9 3E 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E979127370, 16 bytes long.
 Data: <&#248;W;%&#246;           > F8 57 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E979126B00, 16 bytes long.
 Data: <&#216;W;%&#246;           > D8 57 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E9791278C0, 16 bytes long.
 Data: <P ;%&#246;           > 50 04 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E979126EC0, 16 bytes long.
 Data: <0 ;%&#246;           > 30 04 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001E979126DD0, 16 bytes long.
 Data: <&#224; ;%&#246;           > E0 02 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001E9791277D0, 16 bytes long.
 Data: <  ;%&#246;           > 10 04 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001E9791272D0, 16 bytes long.
 Data: <p ;%&#246;           > 70 04 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001E979126E20, 16 bytes long.
 Data: < &#192;9%&#246;           > 18 C0 39 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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