Task 38613513

Name p38_A24_A11_r0_3-QUICO_ATM_OpenFF_p38-4-6-RND2754_0
Workunit 31565980
Created 16 Apr 2026, 21:08:45 UTC
Sent 16 Apr 2026, 21:08:46 UTC
Report deadline 21 Apr 2026, 21:08:46 UTC
Received 17 Apr 2026, 9:34:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649615
Run time 11 hours 40 min 8 sec
CPU time 10 hours 42 min 58 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 4,283.04 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 598.76 MB
Peak swap size 5.18 GB
Peak disk usage 3.72 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:55:19 (17020): wrapper (7.9.26016): starting
06:55:19 (17020): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A11_0.pdb
QB_A24_A11_0.xml
QB_A24_A11.inpcrd
QB_A24_A11_input.yaml
QB_A24_A11.pdb
QB_A24_A11.prmtop
QB_A24_A11_sys.xml
run.bat
run.sh
06:59:31 (17020): Library/usr/bin/tar.exe exited; CPU time 0.140625
06:59:31 (17020): 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
18:33:32 (17020): C:/Windows/system32/cmd.exe exited; CPU time 38578.296875
18:33:32 (17020): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 682533413 bytes.
Dumping objects ->
{3835295} normal block at 0x0000013EEC8DA970, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835284} normal block at 0x0000013EEC8B58D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835273} normal block at 0x0000013EEC8B5780, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835262} normal block at 0x0000013EEC8B5470, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835251} normal block at 0x0000013EEC8B5710, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835220} normal block at 0x0000013EEE8C5800, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835207} normal block at 0x0000013EEC8AE510, 8 bytes long.
 Data: <  &#216; >   > 00 00 D8 EC 3E 01 00 00 
{3834049} normal block at 0x0000013EEC8AE600, 8 bytes long.
 Data: <&#192;   >   > C0 E2 8D EE 3E 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000013EEC8A0E40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000013EEC8A2B40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000013EEC8B6F10, 16 bytes long.
 Data: < r  >           > F8 72 8B EC 3E 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000013EEC8B6970, 16 bytes long.
 Data: <&#208;r  >           > D0 72 8B EC 3E 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000013EEC8B0860, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000013EEC8B61F0, 16 bytes long.
 Data: <&#168;r  >           > A8 72 8B EC 3E 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000013EEC8B6740, 16 bytes long.
 Data: < r  >           > 80 72 8B EC 3E 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000013EEC8B6C90, 16 bytes long.
 Data: <Xr  >           > 58 72 8B EC 3E 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000013EEC8B6BF0, 16 bytes long.
 Data: <0r  >           > 30 72 8B EC 3E 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000013EEC8B5550, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000013EEC8B6470, 16 bytes long.
 Data: <    >           > 08 0D 8A EC 3E 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000013EEC8B0020, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000013EEC8B6330, 16 bytes long.
 Data: <    >           > E0 0C 8A EC 3E 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000013EEC8B6240, 16 bytes long.
 Data: <&#184;   >           > B8 0C 8A EC 3E 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000013EEC8B6100, 16 bytes long.
 Data: <    >           > 90 0C 8A EC 3E 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000013EEC8B6E20, 16 bytes long.
 Data: <h   >           > 68 0C 8A EC 3E 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000013EEC8B6920, 16 bytes long.
 Data: <@   >           > 40 0C 8A EC 3E 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000013EEC8B6830, 16 bytes long.
 Data: <    >           > 18 0C 8A EC 3E 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000013EEC8B0440, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000013EEC8B6510, 16 bytes long.
 Data: <    >           > F0 0B 8A EC 3E 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000013EEC8A0BF0, 320 bytes long.
 Data: < e  >   @   >   > 10 65 8B EC 3E 01 00 00 40 04 8B EC 3E 01 00 00 
{274} normal block at 0x0000013EEC8B67E0, 16 bytes long.
 Data: < r  >           > 10 72 8B EC 3E 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000013EEC8B6BA0, 16 bytes long.
 Data: < q  >           > E8 71 8B EC 3E 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000013EEC8AFDE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000013EEC8B6E70, 16 bytes long.
 Data: <&#192;q  >           > C0 71 8B EC 3E 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000013EEC8B03E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000013EEC8B64C0, 16 bytes long.
 Data: < q  >           > 08 71 8B EC 3E 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000013EEC8B6D80, 16 bytes long.
 Data: < p  >           > E0 70 8B EC 3E 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000013EEC8B6B50, 16 bytes long.
 Data: <&#184;p  >           > B8 70 8B EC 3E 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000013EEC8B60B0, 16 bytes long.
 Data: < p  >           > 90 70 8B EC 3E 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000013EEC8B6A60, 16 bytes long.
 Data: <hp  >           > 68 70 8B EC 3E 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000013EEC8B66F0, 16 bytes long.
 Data: <@p  >           > 40 70 8B EC 3E 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000013EEC8B6A10, 16 bytes long.
 Data: < Z  >           > 20 5A 8B EC 3E 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000013EEC8B5A20, 40 bytes long.
 Data: < j  >    X  >   > 10 6A 8B EC 3E 01 00 00 00 58 8C EE 3E 01 00 00 
{260} normal block at 0x0000013EEC8B6290, 16 bytes long.
 Data: < p  >           > 20 70 8B EC 3E 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000013EEC8B62E0, 16 bytes long.
 Data: < o  >           > F8 6F 8B EC 3E 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000013EEC8AFD80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000013EEC8B66A0, 16 bytes long.
 Data: <&#208;o  >           > D0 6F 8B EC 3E 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000013EEC8B6FD0, 992 bytes long.
 Data: < f  >       >   > A0 66 8B EC 3E 01 00 00 80 FD 8A EC 3E 01 00 00 
{92} normal block at 0x0000013EEC8B09E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000013EEC8AE4C0, 16 bytes long.
 Data: <    >           > 10 18 8B EC 3E 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000013EEC8B1810, 40 bytes long.
 Data: <&#192;   >    	  >   > C0 E4 8A EC 3E 01 00 00 E0 09 8B EC 3E 01 00 00 
{67} normal block at 0x0000013EEC8ADCF0, 16 bytes long.
 Data: <                > 80 EA 14 E4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000013EEC8AD930, 16 bytes long.
 Data: <@               > 40 E9 14 E4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000013EEC8AD840, 16 bytes long.
 Data: < W              > F8 57 11 E4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000013EEC8ADBB0, 16 bytes long.
 Data: <&#216;W              > D8 57 11 E4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000013EEC8AD890, 16 bytes long.
 Data: <P               > 50 04 11 E4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000013EEC8AE5B0, 16 bytes long.
 Data: <0               > 30 04 11 E4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000013EEC8AE6F0, 16 bytes long.
 Data: <                > E0 02 11 E4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000013EEC8AE100, 16 bytes long.
 Data: <                > 10 04 11 E4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000013EEC8AE560, 16 bytes long.
 Data: <p               > 70 04 11 E4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000013EEC8ADB60, 16 bytes long.
 Data: < &#192;              > 18 C0 0F E4 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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