Task 38607966

Name p38_A04_A03_r0_2-QUICO_ATM_OpenFF_p38-0-6-RND9318_0
Workunit 31561386
Created 14 Apr 2026, 15:01:31 UTC
Sent 14 Apr 2026, 15:01:38 UTC
Report deadline 19 Apr 2026, 15:01:38 UTC
Received 15 Apr 2026, 11:43:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651871
Run time 7 hours 46 min 46 sec
CPU time 7 hours 46 min 46 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 10,690.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 691.37 MB
Peak swap size 9.77 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
06:32:04 (8756): wrapper (7.9.26016): starting
06:32:04 (8756): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A03_0.pdb
QB_A04_A03_0.xml
QB_A04_A03.inpcrd
QB_A04_A03_input.yaml
QB_A04_A03.pdb
QB_A04_A03.prmtop
QB_A04_A03_sys.xml
run.bat
run.sh
06:32:09 (8756): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:32:09 (8756): 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\2\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\2\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
13:42:50 (8756): C:/Windows/system32/cmd.exe exited; CPU time 28006.703125
13:42:50 (8756): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 254207981 bytes.
Dumping objects ->
{3835306} normal block at 0x0000023673060DF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835295} normal block at 0x0000023673060D80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835284} normal block at 0x0000023673060A00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835273} normal block at 0x00000236730613A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835262} normal block at 0x0000023673060FB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835231} normal block at 0x0000023673151FE0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x00000236730A5360, 180 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) : {3835217} normal block at 0x0000023671447560, 8 bytes long.
 Data: <  8q6   > 00 00 38 71 36 02 00 00 
{3834572} normal block at 0x00000236730A4BE0, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x0000023671448000, 8 bytes long.
 Data: <&#128;  s6   > 80 0B 1B 73 36 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x00000236714512B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023671435BE0, 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 0x0000023671453100, 16 bytes long.
 Data: <&#232;4Eq6           > E8 34 45 71 36 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000236714530B0, 16 bytes long.
 Data: <&#192;4Eq6           > C0 34 45 71 36 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002367144D8A0, 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 0x0000023671452840, 16 bytes long.
 Data: < 4Eq6           > 98 34 45 71 36 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023671452930, 16 bytes long.
 Data: <p4Eq6           > 70 34 45 71 36 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000236714527F0, 16 bytes long.
 Data: <H4Eq6           > 48 34 45 71 36 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023671452750, 16 bytes long.
 Data: < 4Eq6           > 20 34 45 71 36 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002367144C4C0, 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 0x0000023671453060, 16 bytes long.
 Data: <x[Cq6           > 78 5B 43 71 36 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002367144E080, 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 0x0000023671453010, 16 bytes long.
 Data: <P[Cq6           > 50 5B 43 71 36 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023671452480, 16 bytes long.
 Data: <([Cq6           > 28 5B 43 71 36 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023671452FC0, 16 bytes long.
 Data: < [Cq6           > 00 5B 43 71 36 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023671452F70, 16 bytes long.
 Data: <&#216;ZCq6           > D8 5A 43 71 36 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023671452F20, 16 bytes long.
 Data: <&#176;ZCq6           > B0 5A 43 71 36 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023671452430, 16 bytes long.
 Data: < ZCq6           > 88 5A 43 71 36 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002367144DB40, 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 0x00000236714522A0, 16 bytes long.
 Data: <`ZCq6           > 60 5A 43 71 36 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023671435A60, 320 bytes long.
 Data: <&#160;"Eq6   @&#219;Dq6   > A0 22 45 71 36 02 00 00 40 DB 44 71 36 02 00 00 
{268} normal block at 0x0000023671452BB0, 16 bytes long.
 Data: < 4Eq6           > 00 34 45 71 36 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023671452340, 16 bytes long.
 Data: <&#216;3Eq6           > D8 33 45 71 36 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002367144DC00, 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 0x0000023671452E30, 16 bytes long.
 Data: <&#176;3Eq6           > B0 33 45 71 36 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002367144D420, 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 0x0000023671452DE0, 16 bytes long.
 Data: <&#248;2Eq6           > F8 32 45 71 36 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023671452B10, 16 bytes long.
 Data: <&#208;2Eq6           > D0 32 45 71 36 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023671452C50, 16 bytes long.
 Data: <&#168;2Eq6           > A8 32 45 71 36 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000236714526B0, 16 bytes long.
 Data: <&#128;2Eq6           > 80 32 45 71 36 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023671452A70, 16 bytes long.
 Data: <X2Eq6           > 58 32 45 71 36 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023671452660, 16 bytes long.
 Data: <02Eq6           > 30 32 45 71 36 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000236714525C0, 16 bytes long.
 Data: <&#240;&#191;Dq6           > F0 BF 44 71 36 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002367144BFF0, 40 bytes long.
 Data: <&#192;%Eq6   &#224;  s6   > C0 25 45 71 36 02 00 00 E0 1F 15 73 36 02 00 00 
{254} normal block at 0x0000023671452570, 16 bytes long.
 Data: < 2Eq6           > 10 32 45 71 36 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000023671452D90, 16 bytes long.
 Data: <&#232;1Eq6           > E8 31 45 71 36 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002367144DEA0, 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 0x0000023671452A20, 16 bytes long.
 Data: <&#192;1Eq6           > C0 31 45 71 36 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x00000236714531C0, 992 bytes long.
 Data: < *Eq6   &#160;&#222;Dq6   > 20 2A 45 71 36 02 00 00 A0 DE 44 71 36 02 00 00 
{86} normal block at 0x000002367144D360, 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 0x0000023671447290, 16 bytes long.
 Data: < &#198;Dq6           > 10 C6 44 71 36 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000002367144C610, 40 bytes long.
 Data: <&#144;rDq6   `&#211;Dq6   > 90 72 44 71 36 02 00 00 60 D3 44 71 36 02 00 00 
{63} normal block at 0x0000023671447920, 16 bytes long.
 Data: <&#128;&#234;&#203;&#166;&#246;           > 80 EA CB A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000236714478D0, 16 bytes long.
 Data: <@&#233;&#203;&#166;&#246;           > 40 E9 CB A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023671447470, 16 bytes long.
 Data: <&#248;W&#200;&#166;&#246;           > F8 57 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023671448050, 16 bytes long.
 Data: <&#216;W&#200;&#166;&#246;           > D8 57 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000236714472E0, 16 bytes long.
 Data: <P &#200;&#166;&#246;           > 50 04 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000023671447E20, 16 bytes long.
 Data: <0 &#200;&#166;&#246;           > 30 04 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000023671447F60, 16 bytes long.
 Data: <&#224; &#200;&#166;&#246;           > E0 02 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000023671447A10, 16 bytes long.
 Data: <  &#200;&#166;&#246;           > 10 04 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000023671447790, 16 bytes long.
 Data: <p &#200;&#166;&#246;           > 70 04 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000023671447F10, 16 bytes long.
 Data: < &#192;&#198;&#166;&#246;           > 18 C0 C6 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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