Task 38613876

Name p38_A16_A08_r0_5-QUICO_ATM_OpenFF_p38-4-6-RND3742_0
Workunit 31566293
Created 17 Apr 2026, 3:26:44 UTC
Sent 17 Apr 2026, 3:26:45 UTC
Report deadline 22 Apr 2026, 3:26:45 UTC
Received 17 Apr 2026, 15:03:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649996
Run time 6 hours 47 min 1 sec
CPU time 6 hours 47 min 1 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,744.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 758.49 MB
Peak swap size 24.97 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:32:34 (4288): wrapper (7.9.26016): starting
10:32:34 (4288): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A08_0.pdb
QB_A16_A08_0.xml
QB_A16_A08.inpcrd
QB_A16_A08_input.yaml
QB_A16_A08.pdb
QB_A16_A08.prmtop
QB_A16_A08_sys.xml
run.bat
run.sh
10:32:35 (4288): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:32:35 (4288): 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\6\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\6\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
17:08:02 (4288): C:/Windows/system32/cmd.exe exited; CPU time 24421.234375
17:08:02 (4288): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 298803434 bytes.
Dumping objects ->
{3835226} normal block at 0x000001AD6656A8E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835215} normal block at 0x000001AD646A2300, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835204} normal block at 0x000001AD646A2290, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835193} normal block at 0x000001AD646A2140, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835182} normal block at 0x000001AD646A1FF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835151} normal block at 0x000001AD6650A030, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835140} normal block at 0x000001AD66462790, 85 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) : {3835137} normal block at 0x000001AD6469C690, 8 bytes long.
 Data: <   f&#173;   > 00 00 10 66 AD 01 00 00 
{3834532} normal block at 0x000001AD66462C90, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000001AD6469BF60, 8 bytes long.
 Data: <P-Ff&#173;   > 50 2D 46 66 AD 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001AD6469B500, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001AD64695480, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001AD646A3530, 16 bytes long.
 Data: <(=jd&#173;           > 28 3D 6A 64 AD 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001AD646A3080, 16 bytes long.
 Data: < =jd&#173;           > 00 3D 6A 64 AD 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001AD646A1A90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001AD646A2B80, 16 bytes long.
 Data: <&#216;<jd&#173;           > D8 3C 6A 64 AD 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001AD646A2FE0, 16 bytes long.
 Data: <&#176;<jd&#173;           > B0 3C 6A 64 AD 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001AD646A3850, 16 bytes long.
 Data: < <jd&#173;           > 88 3C 6A 64 AD 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001AD646A2F90, 16 bytes long.
 Data: <`<jd&#173;           > 60 3C 6A 64 AD 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001AD646A24C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001AD646A2D10, 16 bytes long.
 Data: <&#200; jd&#173;           > C8 1C 6A 64 AD 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001AD646A14F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001AD646A3990, 16 bytes long.
 Data: <&#160; jd&#173;           > A0 1C 6A 64 AD 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001AD646A35D0, 16 bytes long.
 Data: <x jd&#173;           > 78 1C 6A 64 AD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001AD646A2F40, 16 bytes long.
 Data: <P jd&#173;           > 50 1C 6A 64 AD 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001AD646A2B30, 16 bytes long.
 Data: <( jd&#173;           > 28 1C 6A 64 AD 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001AD646A2CC0, 16 bytes long.
 Data: <  jd&#173;           > 00 1C 6A 64 AD 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001AD646A3030, 16 bytes long.
 Data: <&#216; jd&#173;           > D8 1B 6A 64 AD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001AD646A0E90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000001AD646A33F0, 16 bytes long.
 Data: <&#176; jd&#173;           > B0 1B 6A 64 AD 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001AD646A1BB0, 320 bytes long.
 Data: <&#240;3jd&#173;     jd&#173;   > F0 33 6A 64 AD 01 00 00 90 0E 6A 64 AD 01 00 00 
{270} normal block at 0x000001AD646A2EF0, 16 bytes long.
 Data: <@<jd&#173;           > 40 3C 6A 64 AD 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001AD646A3300, 16 bytes long.
 Data: < <jd&#173;           > 18 3C 6A 64 AD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001AD646A0D70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001AD646A3260, 16 bytes long.
 Data: <&#240;;jd&#173;           > F0 3B 6A 64 AD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001AD646A15B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001AD646A3800, 16 bytes long.
 Data: <8;jd&#173;           > 38 3B 6A 64 AD 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001AD646A3710, 16 bytes long.
 Data: < ;jd&#173;           > 10 3B 6A 64 AD 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001AD646A2C20, 16 bytes long.
 Data: <&#232;:jd&#173;           > E8 3A 6A 64 AD 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001AD646A2EA0, 16 bytes long.
 Data: <&#192;:jd&#173;           > C0 3A 6A 64 AD 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001AD646A32B0, 16 bytes long.
 Data: < :jd&#173;           > 98 3A 6A 64 AD 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001AD646A37B0, 16 bytes long.
 Data: <p:jd&#173;           > 70 3A 6A 64 AD 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001AD646A36C0, 16 bytes long.
 Data: <0 jd&#173;           > 30 1E 6A 64 AD 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001AD646A1E30, 40 bytes long.
 Data: <&#192;6jd&#173;   0&#160;Pf&#173;   > C0 36 6A 64 AD 01 00 00 30 A0 50 66 AD 01 00 00 
{256} normal block at 0x000001AD646A2E50, 16 bytes long.
 Data: <P:jd&#173;           > 50 3A 6A 64 AD 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001AD646A2E00, 16 bytes long.
 Data: <(:jd&#173;           > 28 3A 6A 64 AD 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001AD646A1730, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001AD646A2A90, 16 bytes long.
 Data: < :jd&#173;           > 00 3A 6A 64 AD 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001AD646A3A00, 992 bytes long.
 Data: < *jd&#173;   0 jd&#173;   > 90 2A 6A 64 AD 01 00 00 30 17 6A 64 AD 01 00 00 
{88} normal block at 0x000001AD646A1A30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001AD6469C280, 16 bytes long.
 Data: < &#187;id&#173;           > 80 BB 69 64 AD 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001AD6469BB80, 40 bytes long.
 Data: < &#194;id&#173;   0 jd&#173;   > 80 C2 69 64 AD 01 00 00 30 1A 6A 64 AD 01 00 00 
{65} normal block at 0x000001AD6469C4B0, 16 bytes long.
 Data: < &#234;6 &#246;           > 80 EA 36 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001AD6469C5F0, 16 bytes long.
 Data: <@&#233;6 &#246;           > 40 E9 36 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001AD6469BE70, 16 bytes long.
 Data: <&#248;W3 &#246;           > F8 57 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001AD6469BDD0, 16 bytes long.
 Data: <&#216;W3 &#246;           > D8 57 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001AD6469BF10, 16 bytes long.
 Data: <P 3 &#246;           > 50 04 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001AD6469C820, 16 bytes long.
 Data: <0 3 &#246;           > 30 04 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001AD6469C0F0, 16 bytes long.
 Data: <&#224; 3 &#246;           > E0 02 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001AD6469C320, 16 bytes long.
 Data: <  3 &#246;           > 10 04 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001AD6469BC90, 16 bytes long.
 Data: <p 3 &#246;           > 70 04 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001AD6469C780, 16 bytes long.
 Data: < &#192;1 &#246;           > 18 C0 31 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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