Task 38642896

Name tnks2_A02_A20_r0_2-QUICO_ATM_OpenFF23_NAGL_tnks2-4-6-RND0336_0
Workunit 31589529
Created 7 May 2026, 6:05:16 UTC
Sent 7 May 2026, 6:05:22 UTC
Report deadline 12 May 2026, 6:05:22 UTC
Received 8 May 2026, 2:14:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618719
Run time 13 hours 20 min 5 sec
CPU time 12 hours 33 min 28 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 4,538.21 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 426.47 MB
Peak swap size 1.95 GB
Peak disk usage 3.72 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
09:13:13 (5936): wrapper (7.9.26016): starting
09:13:13 (5936): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A20_0.pdb
QB_A02_A20_0.xml
QB_A02_A20.inpcrd
QB_A02_A20_input.yaml
QB_A02_A20.pdb
QB_A02_A20.prmtop
QB_A02_A20_sys.xml
run.bat
run.sh
09:13:15 (5936): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:13:15 (5936): 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\3\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\3\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.
15:00:02 (1864): wrapper (7.9.26016): starting
15:00:02 (1864): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\3\tmp gi&#133; esistente.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
04:13:38 (1864): C:/Windows/system32/cmd.exe exited; CPU time 45208.390625
04:13:38 (1864): called boinc_finish(0)
0 bytes in 0 Free Blocks.
546 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: 498125688 bytes.
Dumping objects ->
{1598} normal block at 0x00000159676AB150, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1587} normal block at 0x00000159676AB230, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1576} normal block at 0x00000159676AB070, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1565} normal block at 0x00000159676AAC10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1554} normal block at 0x00000159676AB0E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1523} normal block at 0x000001596769B3D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1512} normal block at 0x00000159676962D0, 145 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) : {1509} normal block at 0x00000159676A6010, 8 bytes long.
 Data: <   iY   > 00 00 00 69 59 01 00 00 
{898} normal block at 0x0000015967698F10, 145 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{298} normal block at 0x00000159676A68D0, 8 bytes long.
 Data: <0@kgY   > 30 40 6B 67 59 01 00 00 
{289} normal block at 0x0000015967693230, 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 0x00000159676A6290, 16 bytes long.
 Data: < 7kgY           > 98 37 6B 67 59 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000159676A6380, 16 bytes long.
 Data: <p7kgY           > 70 37 6B 67 59 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000159676AC830, 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 0x00000159676A6240, 16 bytes long.
 Data: <H7kgY           > 48 37 6B 67 59 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000159676A6100, 16 bytes long.
 Data: < 7kgY           > 20 37 6B 67 59 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000159676A6CE0, 16 bytes long.
 Data: < 6kgY           > F8 36 6B 67 59 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000159676A6650, 16 bytes long.
 Data: < 6kgY           > D0 36 6B 67 59 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000159676AB000, 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 0x00000159676A6B50, 16 bytes long.
 Data: <  jgY           > D8 BD 6A 67 59 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000159676AC770, 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 0x00000159676A6A10, 16 bytes long.
 Data: <  jgY           > B0 BD 6A 67 59 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000159676A61F0, 16 bytes long.
 Data: <  jgY           > 88 BD 6A 67 59 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000159676A6420, 16 bytes long.
 Data: <` jgY           > 60 BD 6A 67 59 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000159676A60B0, 16 bytes long.
 Data: <8 jgY           > 38 BD 6A 67 59 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000159676B1850, 16 bytes long.
 Data: <  jgY           > 10 BD 6A 67 59 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000159676B1760, 16 bytes long.
 Data: <  jgY           > E8 BC 6A 67 59 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000159676AC710, 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 0x00000159676B1D00, 16 bytes long.
 Data: <  jgY           > C0 BC 6A 67 59 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000159676ABCC0, 320 bytes long.
 Data: <  kgY     jgY   > 00 1D 6B 67 59 01 00 00 10 C7 6A 67 59 01 00 00 
{268} normal block at 0x00000159676B1710, 16 bytes long.
 Data: < 6kgY           > B0 36 6B 67 59 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000159676B16C0, 16 bytes long.
 Data: < 6kgY           > 88 36 6B 67 59 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000159676AC0B0, 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 0x00000159676B1A30, 16 bytes long.
 Data: <`6kgY           > 60 36 6B 67 59 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000159676AC3B0, 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 0x00000159676B19E0, 16 bytes long.
 Data: < 5kgY           > A8 35 6B 67 59 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000159676B1C60, 16 bytes long.
 Data: < 5kgY           > 80 35 6B 67 59 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000159676B1A80, 16 bytes long.
 Data: <X5kgY           > 58 35 6B 67 59 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000159676B1990, 16 bytes long.
 Data: <05kgY           > 30 35 6B 67 59 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000159676B1DF0, 16 bytes long.
 Data: < 5kgY           > 08 35 6B 67 59 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000159676B18A0, 16 bytes long.
 Data: < 4kgY           > E0 34 6B 67 59 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000159676B18F0, 16 bytes long.
 Data: <  jgY           > 90 AF 6A 67 59 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000159676AAF90, 40 bytes long.
 Data: <  kgY     igY   > F0 18 6B 67 59 01 00 00 D0 B3 69 67 59 01 00 00 
{254} normal block at 0x00000159676B1940, 16 bytes long.
 Data: < 4kgY           > C0 34 6B 67 59 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000159676B1800, 16 bytes long.
 Data: < 4kgY           > 98 34 6B 67 59 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000159676ACE90, 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 0x00000159676B1BC0, 16 bytes long.
 Data: <p4kgY           > 70 34 6B 67 59 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x00000159676B3470, 992 bytes long.
 Data: <  kgY     jgY   > C0 1B 6B 67 59 01 00 00 90 CE 6A 67 59 01 00 00 
{86} normal block at 0x00000159676ACB90, 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 0x00000159676A5F70, 16 bytes long.
 Data: <  jgY           > 20 AF 6A 67 59 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x00000159676AAF20, 40 bytes long.
 Data: <p_jgY     jgY   > 70 5F 6A 67 59 01 00 00 90 CB 6A 67 59 01 00 00 
{63} normal block at 0x00000159676A6600, 16 bytes long.
 Data: <                > 80 EA 19 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000159676A6C90, 16 bytes long.
 Data: <@               > 40 E9 19 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000159676A65B0, 16 bytes long.
 Data: < W              > F8 57 16 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000159676A6D80, 16 bytes long.
 Data: < W              > D8 57 16 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000159676A5E80, 16 bytes long.
 Data: <P               > 50 04 16 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000159676A5F20, 16 bytes long.
 Data: <0               > 30 04 16 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000159676A6150, 16 bytes long.
 Data: <                > E0 02 16 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000159676A6C40, 16 bytes long.
 Data: <                > 10 04 16 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000159676A6AB0, 16 bytes long.
 Data: <p               > 70 04 16 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000159676A6830, 16 bytes long.
 Data: <                > 18 C0 14 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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