Task 38610764

Name p38_A08_A10_r0_4-QUICO_ATM_OpenFF_p38-2-6-RND9141_0
Workunit 31563602
Created 15 Apr 2026, 12:48:37 UTC
Sent 15 Apr 2026, 12:48:41 UTC
Report deadline 20 Apr 2026, 12:48:41 UTC
Received 17 Apr 2026, 1:57:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 583488
Run time 1 days 12 hours 37 min 30 sec
CPU time 1 days 12 hours 15 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,492.65 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 710.54 MB
Peak swap size 12.94 GB
Peak disk usage 3.11 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
09:19:52 (12340): wrapper (7.9.26016): starting
09:19:52 (12340): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A10_0.pdb
QB_A08_A10_0.xml
QB_A08_A10.inpcrd
QB_A08_A10_input.yaml
QB_A08_A10.pdb
QB_A08_A10.prmtop
QB_A08_A10_sys.xml
run.bat
run.sh
09:19:55 (12340): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:19:55 (12340): 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\BOINC2\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\BOINC2\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
21:56:08 (12340): C:/Windows/system32/cmd.exe exited; CPU time 130510.718750
21:56:08 (12340): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 2578365921 bytes.
Dumping objects ->
{3835347} normal block at 0x0000027758597E60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835336} normal block at 0x00000277567D0160, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835325} normal block at 0x00000277567CFEC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835314} normal block at 0x00000277567CFC20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835303} normal block at 0x00000277567CFE50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835272} normal block at 0x00000277584AC3F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835261} normal block at 0x000002775850D9F0, 102 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) : {3835257} normal block at 0x00000277567C7000, 8 bytes long.
 Data: <  tVw   > 00 00 74 56 77 02 00 00 
{3834588} normal block at 0x000002775850D1B0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x00000277567C74B0, 8 bytes long.
 Data: <&#240;gYXw   > F0 67 59 58 77 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x00000277567D0660, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000277567B5D50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x00000277567D19C0, 16 bytes long.
 Data: <h;}Vw           > 68 3B 7D 56 77 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000277567D1C90, 16 bytes long.
 Data: <@;}Vw           > 40 3B 7D 56 77 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000277567CDA60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x00000277567D1920, 16 bytes long.
 Data: < ;}Vw           > 18 3B 7D 56 77 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000277567D1B00, 16 bytes long.
 Data: <&#240;:}Vw           > F0 3A 7D 56 77 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000277567D1560, 16 bytes long.
 Data: <&#200;:}Vw           > C8 3A 7D 56 77 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000277567D1C40, 16 bytes long.
 Data: <&#160;:}Vw           > A0 3A 7D 56 77 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000277567D01D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x00000277567D1880, 16 bytes long.
 Data: <&#232;\{Vw           > E8 5C 7B 56 77 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000277567CD0A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x00000277567D1830, 16 bytes long.
 Data: <&#192;\{Vw           > C0 5C 7B 56 77 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000277567D21E0, 16 bytes long.
 Data: < \{Vw           > 98 5C 7B 56 77 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000277567D1D80, 16 bytes long.
 Data: <p\{Vw           > 70 5C 7B 56 77 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000277567D1740, 16 bytes long.
 Data: <H\{Vw           > 48 5C 7B 56 77 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000277567D20F0, 16 bytes long.
 Data: < \{Vw           > 20 5C 7B 56 77 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000277567D2230, 16 bytes long.
 Data: <&#248;[{Vw           > F8 5B 7B 56 77 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000277567CD880, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x00000277567D1A60, 16 bytes long.
 Data: <&#208;[{Vw           > D0 5B 7B 56 77 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000277567B5BD0, 320 bytes long.
 Data: <` }Vw    &#216;|Vw   > 60 1A 7D 56 77 02 00 00 80 D8 7C 56 77 02 00 00 
{269} normal block at 0x00000277567D17E0, 16 bytes long.
 Data: < :}Vw           > 80 3A 7D 56 77 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000277567D1F10, 16 bytes long.
 Data: <X:}Vw           > 58 3A 7D 56 77 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000277567CCFE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x00000277567D14C0, 16 bytes long.
 Data: <0:}Vw           > 30 3A 7D 56 77 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000277567CD580, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x00000277567D1BF0, 16 bytes long.
 Data: <x9}Vw           > 78 39 7D 56 77 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000277567D1970, 16 bytes long.
 Data: <P9}Vw           > 50 39 7D 56 77 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000277567D1E70, 16 bytes long.
 Data: <(9}Vw           > 28 39 7D 56 77 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000277567D16F0, 16 bytes long.
 Data: < 9}Vw           > 00 39 7D 56 77 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000277567D2320, 16 bytes long.
 Data: <&#216;8}Vw           > D8 38 7D 56 77 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000277567D1A10, 16 bytes long.
 Data: <&#176;8}Vw           > B0 38 7D 56 77 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000277567D1B50, 16 bytes long.
 Data: < &#253;|Vw           > 00 FD 7C 56 77 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000277567CFD00, 40 bytes long.
 Data: <P }Vw   &#240;&#195;JXw   > 50 1B 7D 56 77 02 00 00 F0 C3 4A 58 77 02 00 00 
{255} normal block at 0x00000277567D1600, 16 bytes long.
 Data: < 8}Vw           > 90 38 7D 56 77 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000277567D2370, 16 bytes long.
 Data: <h8}Vw           > 68 38 7D 56 77 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000277567CCF20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x00000277567D1BA0, 16 bytes long.
 Data: <@8}Vw           > 40 38 7D 56 77 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000277567D3840, 992 bytes long.
 Data: <&#160; }Vw    &#207;|Vw   > A0 1B 7D 56 77 02 00 00 20 CF 7C 56 77 02 00 00 
{87} normal block at 0x00000277567CDBE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x00000277567C6BF0, 16 bytes long.
 Data: <@ }Vw           > 40 02 7D 56 77 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x00000277567D0240, 40 bytes long.
 Data: <&#240;k|Vw   &#224;&#219;|Vw   > F0 6B 7C 56 77 02 00 00 E0 DB 7C 56 77 02 00 00 
{64} normal block at 0x00000277567C6880, 16 bytes long.
 Data: < &#234; &#240;&#247;           > 80 EA 11 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000277567C72D0, 16 bytes long.
 Data: <@&#233; &#240;&#247;           > 40 E9 11 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000277567C6F60, 16 bytes long.
 Data: <&#248;W &#240;&#247;           > F8 57 0E F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000277567C6EC0, 16 bytes long.
 Data: <&#216;W &#240;&#247;           > D8 57 0E F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000277567C67E0, 16 bytes long.
 Data: <P  &#240;&#247;           > 50 04 0E F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000277567C6B50, 16 bytes long.
 Data: <0  &#240;&#247;           > 30 04 0E F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000277567C7460, 16 bytes long.
 Data: <&#224;  &#240;&#247;           > E0 02 0E F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000277567C6B00, 16 bytes long.
 Data: <   &#240;&#247;           > 10 04 0E F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000277567C6AB0, 16 bytes long.
 Data: <p  &#240;&#247;           > 70 04 0E F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000277567C6E70, 16 bytes long.
 Data: < &#192; &#240;&#247;           > 18 C0 0C F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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