Task 38623728

Name p38_A08_A10_r0_1-QUICO_ATM_OpenFF_p38-5-6-RND1367_1
Workunit 31574294
Created 21 Apr 2026, 21:04:37 UTC
Sent 21 Apr 2026, 21:04:40 UTC
Report deadline 26 Apr 2026, 21:04:40 UTC
Received 22 Apr 2026, 1:46:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 464557
Run time 4 hours 42 min 8 sec
CPU time 4 hours 45 min
Validate state Valid
Credit 750,000.00
Device peak FLOPS 10,075.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 645.54 MB
Peak swap size 3.75 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:06:05 (13168): wrapper (7.9.26016): starting
23:06:05 (13168): 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
23:06:06 (13168): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:06:06 (13168): 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:\BOINC\ProgramData\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:\BOINC\ProgramData\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
03:45:29 (13168): C:/Windows/system32/cmd.exe exited; CPU time 17100.859375
03:45:29 (13168): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 199561381 bytes.
Dumping objects ->
{3835241} normal block at 0x000001255CBC16D0, 48 bytes long.
 Data: <PATH=C:\BOINC\Pr> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835230} normal block at 0x000001255CBC0D30, 48 bytes long.
 Data: <HOME=C:\BOINC\Pr> 48 4F 4D 45 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835219} normal block at 0x000001255CBC1200, 48 bytes long.
 Data: <TMP=C:\BOINC\Pro> 54 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 6F 
{3835208} normal block at 0x000001255CBC1040, 48 bytes long.
 Data: <TEMP=C:\BOINC\Pr> 54 45 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835197} normal block at 0x000001255CBC1970, 48 bytes long.
 Data: <TMPDIR=C:\BOINC\> 54 4D 50 44 49 52 3D 43 3A 5C 42 4F 49 4E 43 5C 
{3835166} normal block at 0x000001255CC6C120, 64 bytes long.
 Data: <PATH=C:\BOINC\Pr> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835155} normal block at 0x000001255CBC41C0, 160 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) : {3835152} normal block at 0x000001255B0B6F80, 8 bytes long.
 Data: <  &#221;\%   > 00 00 DD 5C 25 01 00 00 
{3834548} normal block at 0x000001255CBC4380, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x000001255B0B7890, 8 bytes long.
 Data: <&#224;N&#188;\%   > E0 4E BC 5C 25 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001255B0C1C40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001255B0A6300, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001255B0C3450, 16 bytes long.
 Data: <8A [%           > 38 41 0C 5B 25 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001255B0C2FA0, 16 bytes long.
 Data: < A [%           > 10 41 0C 5B 25 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001255B0BC770, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001255B0C2F50, 16 bytes long.
 Data: <&#232;@ [%           > E8 40 0C 5B 25 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001255B0C2EB0, 16 bytes long.
 Data: <&#192;@ [%           > C0 40 0C 5B 25 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001255B0C2DC0, 16 bytes long.
 Data: < @ [%           > 98 40 0C 5B 25 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001255B0C2C30, 16 bytes long.
 Data: <p@ [%           > 70 40 0C 5B 25 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001255B0BE110, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001255B0C36D0, 16 bytes long.
 Data: < b [%           > 98 62 0A 5B 25 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001255B0BC290, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001255B0C3680, 16 bytes long.
 Data: <pb [%           > 70 62 0A 5B 25 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001255B0C2BE0, 16 bytes long.
 Data: <Hb [%           > 48 62 0A 5B 25 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001255B0C3630, 16 bytes long.
 Data: < b [%           > 20 62 0A 5B 25 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001255B0C3900, 16 bytes long.
 Data: <&#248;a [%           > F8 61 0A 5B 25 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001255B0C2A50, 16 bytes long.
 Data: <&#208;a [%           > D0 61 0A 5B 25 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001255B0C3770, 16 bytes long.
 Data: <&#168;a [%           > A8 61 0A 5B 25 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001255B0BBC30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001255B0C2B40, 16 bytes long.
 Data: < a [%           > 80 61 0A 5B 25 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001255B0A6180, 320 bytes long.
 Data: <@+ [%   0&#188; [%   > 40 2B 0C 5B 25 01 00 00 30 BC 0B 5B 25 01 00 00 
{271} normal block at 0x000001255B0C3720, 16 bytes long.
 Data: <P@ [%           > 50 40 0C 5B 25 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001255B0C2D20, 16 bytes long.
 Data: <(@ [%           > 28 40 0C 5B 25 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001255B0BC0B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001255B0C3400, 16 bytes long.
 Data: < @ [%           > 00 40 0C 5B 25 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001255B0BBBD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001255B0C3590, 16 bytes long.
 Data: <H? [%           > 48 3F 0C 5B 25 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001255B0C2B90, 16 bytes long.
 Data: < ? [%           > 20 3F 0C 5B 25 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001255B0C3540, 16 bytes long.
 Data: <&#248;> [%           > F8 3E 0C 5B 25 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001255B0C2FF0, 16 bytes long.
 Data: <&#208;> [%           > D0 3E 0C 5B 25 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001255B0C2D70, 16 bytes long.
 Data: <&#168;> [%           > A8 3E 0C 5B 25 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001255B0C2E10, 16 bytes long.
 Data: < > [%           > 80 3E 0C 5B 25 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001255B0C38B0, 16 bytes long.
 Data: <&#240;&#225; [%           > F0 E1 0B 5B 25 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001255B0BE1F0, 40 bytes long.
 Data: <&#176;8 [%    &#193;&#198;\%   > B0 38 0C 5B 25 01 00 00 20 C1 C6 5C 25 01 00 00 
{257} normal block at 0x000001255B0C34F0, 16 bytes long.
 Data: <`> [%           > 60 3E 0C 5B 25 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001255B0C39A0, 16 bytes long.
 Data: <8> [%           > 38 3E 0C 5B 25 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001255B0BBDB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001255B0C34A0, 16 bytes long.
 Data: < > [%           > 10 3E 0C 5B 25 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001255B0C3E10, 992 bytes long.
 Data: <&#160;4 [%   &#176;&#189; [%   > A0 34 0C 5B 25 01 00 00 B0 BD 0B 5B 25 01 00 00 
{89} normal block at 0x000001255B0BC650, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001255B0B75C0, 16 bytes long.
 Data: <&#224;&#222; [%           > E0 DE 0B 5B 25 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001255B0BDEE0, 40 bytes long.
 Data: <&#192;u [%   P&#198; [%   > C0 75 0B 5B 25 01 00 00 50 C6 0B 5B 25 01 00 00 
{66} normal block at 0x000001255B0B7A70, 16 bytes long.
 Data: < &#234;&#180;&#158;&#247;           > 80 EA B4 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001255B0B77F0, 16 bytes long.
 Data: <@&#233;&#180;&#158;&#247;           > 40 E9 B4 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001255B0B7AC0, 16 bytes long.
 Data: <&#248;W&#177;&#158;&#247;           > F8 57 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001255B0B7020, 16 bytes long.
 Data: <&#216;W&#177;&#158;&#247;           > D8 57 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001255B0B77A0, 16 bytes long.
 Data: <P &#177;&#158;&#247;           > 50 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001255B0B72A0, 16 bytes long.
 Data: <0 &#177;&#158;&#247;           > 30 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001255B0B7520, 16 bytes long.
 Data: <&#224; &#177;&#158;&#247;           > E0 02 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001255B0B7750, 16 bytes long.
 Data: <  &#177;&#158;&#247;           > 10 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001255B0B7110, 16 bytes long.
 Data: <p &#177;&#158;&#247;           > 70 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001255B0B7B60, 16 bytes long.
 Data: < &#192;&#175;&#158;&#247;           > 18 C0 AF 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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