Task 38609087

Name MCL1_A15_A23_r0_2-QUICO_ATM_OpenFF_MCL1-2-6-RND6100_0
Workunit 31562223
Created 14 Apr 2026, 20:50:18 UTC
Sent 14 Apr 2026, 20:50:33 UTC
Report deadline 19 Apr 2026, 20:50:33 UTC
Received 15 Apr 2026, 5:46:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651855
Run time 4 hours 26 min 5 sec
CPU time 4 hours 24 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,773.58 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 517.29 MB
Peak swap size 18.70 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:20:51 (11000): wrapper (7.9.26016): starting
03:20:51 (11000): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A23_0.pdb
QB_A15_A23_0.xml
QB_A15_A23.inpcrd
QB_A15_A23_input.yaml
QB_A15_A23.pdb
QB_A15_A23.prmtop
QB_A15_A23_sys.xml
run.bat
run.sh
03:20:52 (11000): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:20:52 (11000): 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\4\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\4\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
07:46:03 (11000): C:/Windows/system32/cmd.exe exited; CPU time 15865.890625
07:46:03 (11000): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 184106785 bytes.
Dumping objects ->
{3835226} normal block at 0x0000000000592B70, 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 0x0000000000593120, 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 0x00000000005930B0, 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 0x0000000000593040, 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 0x0000000000592F60, 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 0x00000000026E9270, 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 0x00000000027905C0, 140 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 0x000000000058CE20, 8 bytes long.
 Data: <  S     > 00 00 53 00 00 00 00 00 
{3834535} normal block at 0x0000000002790DE0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833943} normal block at 0x000000000058C420, 8 bytes long.
 Data: <0&#211;W     > 30 D3 57 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x0000000000586190, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000000000057E410, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x0000000000591F70, 16 bytes long.
 Data: <H)Y             > 48 29 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000000000592420, 16 bytes long.
 Data: < )Y             > 20 29 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000000000590B60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x0000000000591B10, 16 bytes long.
 Data: <&#248;(Y             > F8 28 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000000000591930, 16 bytes long.
 Data: <&#208;(Y             > D0 28 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000000000592330, 16 bytes long.
 Data: <&#168;(Y             > A8 28 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000000000592290, 16 bytes long.
 Data: < (Y             > 80 28 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000000000592DA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x0000000000592380, 16 bytes long.
 Data: <&#200;&#191;X             > C8 BF 58 00 00 00 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000000000590B00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x0000000000591890, 16 bytes long.
 Data: <&#160;&#191;X             > A0 BF 58 00 00 00 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000000000591CA0, 16 bytes long.
 Data: <x&#191;X             > 78 BF 58 00 00 00 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000000005920B0, 16 bytes long.
 Data: <P&#191;X             > 50 BF 58 00 00 00 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000000000591C50, 16 bytes long.
 Data: <(&#191;X             > 28 BF 58 00 00 00 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000000000591C00, 16 bytes long.
 Data: < &#191;X             > 00 BF 58 00 00 00 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000000005922E0, 16 bytes long.
 Data: <&#216;&#190;X             > D8 BE 58 00 00 00 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000000000590D40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x00000000005918E0, 16 bytes long.
 Data: <&#176;&#190;X             > B0 BE 58 00 00 00 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000000000058BEB0, 320 bytes long.
 Data: <&#224; Y     @ Y     > E0 18 59 00 00 00 00 00 40 0D 59 00 00 00 00 00 
{267} normal block at 0x0000000000591840, 16 bytes long.
 Data: <`(Y             > 60 28 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000000005924C0, 16 bytes long.
 Data: <8(Y             > 38 28 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000000000590500, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x00000000005925B0, 16 bytes long.
 Data: < (Y             > 10 28 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000000000590DA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x0000000000591BB0, 16 bytes long.
 Data: <X'Y             > 58 27 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000000005921A0, 16 bytes long.
 Data: <0'Y             > 30 27 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000000005916B0, 16 bytes long.
 Data: < 'Y             > 08 27 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000000000592150, 16 bytes long.
 Data: <&#224;&Y             > E0 26 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000000000591AC0, 16 bytes long.
 Data: <&#184;&Y             > B8 26 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000000000591A20, 16 bytes long.
 Data: < &Y             > 90 26 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000000000591750, 16 bytes long.
 Data: <P&#223;W             > 50 DF 57 00 00 00 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000000000057DF50, 40 bytes long.
 Data: <P Y     p&#146;n     > 50 17 59 00 00 00 00 00 70 92 6E 02 00 00 00 00 
{253} normal block at 0x0000000000591980, 16 bytes long.
 Data: <p&Y             > 70 26 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000000005921F0, 16 bytes long.
 Data: <H&Y             > 48 26 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000000000590680, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x0000000000592560, 16 bytes long.
 Data: < &Y             > 20 26 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x0000000000592620, 992 bytes long.
 Data: <`%Y       Y     > 60 25 59 00 00 00 00 00 80 06 59 00 00 00 00 00 
{85} normal block at 0x0000000000590740, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x000000000058C380, 16 bytes long.
 Data: <&#160;&#194;W             > A0 C2 57 00 00 00 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000000000057C2A0, 40 bytes long.
 Data: < &#195;X     @ Y     > 80 C3 58 00 00 00 00 00 40 07 59 00 00 00 00 00 
{62} normal block at 0x000000000058C240, 16 bytes long.
 Data: < &#234;&#229;W&#247;           > 80 EA E5 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000000000058CEC0, 16 bytes long.
 Data: <@&#233;&#229;W&#247;           > 40 E9 E5 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000000000058C150, 16 bytes long.
 Data: <&#248;W&#226;W&#247;           > F8 57 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000000000058CF60, 16 bytes long.
 Data: <&#216;W&#226;W&#247;           > D8 57 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000000000058CA10, 16 bytes long.
 Data: <P &#226;W&#247;           > 50 04 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000000000058C5B0, 16 bytes long.
 Data: <0 &#226;W&#247;           > 30 04 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000000000058CB50, 16 bytes long.
 Data: <&#224; &#226;W&#247;           > E0 02 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000000000058D050, 16 bytes long.
 Data: <  &#226;W&#247;           > 10 04 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000000000058CBF0, 16 bytes long.
 Data: <p &#226;W&#247;           > 70 04 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000000000058C4C0, 16 bytes long.
 Data: < &#192;&#224;W&#247;           > 18 C0 E0 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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