Task 38611349

Name p38_A23_A28_r0_1-QUICO_ATM_OpenFF_p38-2-6-RND3919_0
Workunit 31564100
Created 15 Apr 2026, 18:43:26 UTC
Sent 15 Apr 2026, 18:43:33 UTC
Report deadline 20 Apr 2026, 18:43:33 UTC
Received 16 Apr 2026, 5:10:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649791
Run time 8 hours 1 min 36 sec
CPU time 8 hours 1 min 36 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,949.75 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 737.74 MB
Peak swap size 25.10 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
23:29:21 (16824): wrapper (7.9.26016): starting
23:29:21 (16824): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A28_0.pdb
QB_A23_A28_0.xml
QB_A23_A28.inpcrd
QB_A23_A28_input.yaml
QB_A23_A28.pdb
QB_A23_A28.prmtop
QB_A23_A28_sys.xml
run.bat
run.sh
23:29:22 (16824): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:29:22 (16824): 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\1\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\1\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
07:09:58 (16824): C:/Windows/system32/cmd.exe exited; CPU time 28896.968750
07:09:58 (16824): 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: 393800955 bytes.
Dumping objects ->
{3835225} normal block at 0x0000023D6317F160, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x0000023D6317F470, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x0000023D6317F390, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835192} normal block at 0x0000023D6317F9B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x0000023D613604A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835150} normal block at 0x0000023D630D9A30, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835139} normal block at 0x0000023D613AC080, 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) : {3835136} normal block at 0x0000023D613569F0, 8 bytes long.
 Data: <  &#215;b=   > 00 00 D7 62 3D 02 00 00 
{3834534} normal block at 0x0000023D613AB450, 140 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 0x0000023D61356810, 8 bytes long.
 Data: <&#176;  c=   > B0 1E 18 63 3D 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000023D61360BF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023D613496F0, 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 0x0000023D61362220, 16 bytes long.
 Data: < 16a=           > 18 31 36 61 3D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023D61361FA0, 16 bytes long.
 Data: <&#240;06a=           > F0 30 36 61 3D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023D6135A590, 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 0x0000023D61362B80, 16 bytes long.
 Data: <&#200;06a=           > C8 30 36 61 3D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023D613629A0, 16 bytes long.
 Data: <&#160;06a=           > A0 30 36 61 3D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023D613627C0, 16 bytes long.
 Data: <x06a=           > 78 30 36 61 3D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023D61361DC0, 16 bytes long.
 Data: <P06a=           > 50 30 36 61 3D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023D61360740, 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 0x0000023D61362630, 16 bytes long.
 Data: < &#155;5a=           > 18 9B 35 61 3D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023D6135A050, 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 0x0000023D61361F50, 16 bytes long.
 Data: <&#240;&#154;5a=           > F0 9A 35 61 3D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023D613625E0, 16 bytes long.
 Data: <&#200;&#154;5a=           > C8 9A 35 61 3D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023D61362590, 16 bytes long.
 Data: <&#160;&#154;5a=           > A0 9A 35 61 3D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023D613624F0, 16 bytes long.
 Data: <x&#154;5a=           > 78 9A 35 61 3D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023D613621D0, 16 bytes long.
 Data: <P&#154;5a=           > 50 9A 35 61 3D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023D613628B0, 16 bytes long.
 Data: <(&#154;5a=           > 28 9A 35 61 3D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023D6135AB90, 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 0x0000023D61362360, 16 bytes long.
 Data: < &#154;5a=           > 00 9A 35 61 3D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023D61359A00, 320 bytes long.
 Data: <`#6a=    &#171;5a=   > 60 23 36 61 3D 02 00 00 90 AB 35 61 3D 02 00 00 
{270} normal block at 0x0000023D61361D70, 16 bytes long.
 Data: <006a=           > 30 30 36 61 3D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023D61362180, 16 bytes long.
 Data: < 06a=           > 08 30 36 61 3D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023D6135AEF0, 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 0x0000023D61361F00, 16 bytes long.
 Data: <&#224;/6a=           > E0 2F 36 61 3D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023D6135AC50, 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 0x0000023D613620E0, 16 bytes long.
 Data: <(/6a=           > 28 2F 36 61 3D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023D61362130, 16 bytes long.
 Data: < /6a=           > 00 2F 36 61 3D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023D61361FF0, 16 bytes long.
 Data: <&#216;.6a=           > D8 2E 36 61 3D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023D61362090, 16 bytes long.
 Data: <&#176;.6a=           > B0 2E 36 61 3D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023D61361EB0, 16 bytes long.
 Data: < .6a=           > 88 2E 36 61 3D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023D613624A0, 16 bytes long.
 Data: <`.6a=           > 60 2E 36 61 3D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023D61362540, 16 bytes long.
 Data: <&#208; 6a=           > D0 06 36 61 3D 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000023D613606D0, 40 bytes long.
 Data: <@%6a=   0&#154; c=   > 40 25 36 61 3D 02 00 00 30 9A 0D 63 3D 02 00 00 
{256} normal block at 0x0000023D61362B30, 16 bytes long.
 Data: <@.6a=           > 40 2E 36 61 3D 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000023D61361E60, 16 bytes long.
 Data: < .6a=           > 18 2E 36 61 3D 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000023D6135AF50, 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 0x0000023D61362450, 16 bytes long.
 Data: <&#240;-6a=           > F0 2D 36 61 3D 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000023D61362DF0, 992 bytes long.
 Data: <P$6a=   P&#175;5a=   > 50 24 36 61 3D 02 00 00 50 AF 35 61 3D 02 00 00 
{88} normal block at 0x0000023D6135AAD0, 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 0x0000023D61356D10, 16 bytes long.
 Data: <` 6a=           > 60 06 36 61 3D 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000023D61360660, 40 bytes long.
 Data: < m5a=   &#208;&#170;5a=   > 10 6D 35 61 3D 02 00 00 D0 AA 35 61 3D 02 00 00 
{65} normal block at 0x0000023D61357080, 16 bytes long.
 Data: < &#234;} &#247;           > 80 EA 7D 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023D61356F90, 16 bytes long.
 Data: <@&#233;} &#247;           > 40 E9 7D 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023D61356CC0, 16 bytes long.
 Data: <&#248;Wz &#247;           > F8 57 7A 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023D61357350, 16 bytes long.
 Data: <&#216;Wz &#247;           > D8 57 7A 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023D613572B0, 16 bytes long.
 Data: <P z &#247;           > 50 04 7A 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023D61356E50, 16 bytes long.
 Data: <0 z &#247;           > 30 04 7A 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000023D613567C0, 16 bytes long.
 Data: <&#224; z &#247;           > E0 02 7A 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000023D61356AE0, 16 bytes long.
 Data: <  z &#247;           > 10 04 7A 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000023D61357580, 16 bytes long.
 Data: <p z &#247;           > 70 04 7A 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000023D61356950, 16 bytes long.
 Data: < &#192;x &#247;           > 18 C0 78 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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