Task 38609584

Name p38_A27_A09_r0_4-QUICO_ATM_OpenFF_p38-1-6-RND1583_2
Workunit 31562000
Created 15 Apr 2026, 0:57:31 UTC
Sent 15 Apr 2026, 0:57:35 UTC
Report deadline 20 Apr 2026, 0:57:35 UTC
Received 15 Apr 2026, 13:57:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 606123
Run time 6 hours 27 min 49 sec
CPU time 6 hours 27 min 49 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,773.00 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 667.70 MB
Peak swap size 9.98 GB
Peak disk usage 3.09 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
10:09:28 (16388): wrapper (7.9.26016): starting
10:09:28 (16388): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A09_0.pdb
QB_A27_A09_0.xml
QB_A27_A09.inpcrd
QB_A27_A09_input.yaml
QB_A27_A09.pdb
QB_A27_A09.prmtop
QB_A27_A09_sys.xml
run.bat
run.sh
10:09:29 (16388): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:09:29 (16388): 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\13\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\13\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.
12:15:57 (9364): wrapper (7.9.26016): starting
12:15:57 (9364): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
&#143;&#174;&#164;&#175;&#160;&#175;&#170;&#160; &#168;&#171;&#168; &#228;&#160;&#169;&#171; C:\ProgramData\BOINC\slots\13\tmp &#227;&#166;&#165; &#225;&#227;&#233;&#165;&#225;&#226;&#162;&#227;&#165;&#226;.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
16:56:31 (9364): C:/Windows/system32/cmd.exe exited; CPU time 17613.906250
16:56:31 (9364): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 227161187 bytes.
Dumping objects ->
{3850014} normal block at 0x000001D4EA4F3990, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850003} normal block at 0x000001D4EA4F2F10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849992} normal block at 0x000001D4EA4F3450, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3849981} normal block at 0x000001D4EA4F2C00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849970} normal block at 0x000001D4EA4F3AE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849939} normal block at 0x000001D4EC259190, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849928} normal block at 0x000001D4EC2FE540, 180 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) : {3849925} normal block at 0x000001D4EA4C5810, 8 bytes long.
 Data: <  H&#234;&#212;   > 00 00 48 EA D4 01 00 00 
{3849272} normal block at 0x000001D4EC2FECC0, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848636} normal block at 0x000001D4EA4C5F90, 8 bytes long.
 Data: <P&#240;/&#236;&#212;   > 50 F0 2F EC D4 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001D4EA4CE420, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D4EA4CF4A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001D4EA4CFCD0, 16 bytes long.
 Data: <8 M&#234;&#212;           > 38 0A 4D EA D4 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D4EA4CFBE0, 16 bytes long.
 Data: <  M&#234;&#212;           > 10 0A 4D EA D4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D4EA4CA6A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001D4EA4CFB90, 16 bytes long.
 Data: <&#232;	M&#234;&#212;           > E8 09 4D EA D4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D4EA4D0040, 16 bytes long.
 Data: <&#192;	M&#234;&#212;           > C0 09 4D EA D4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D4EA4CFB40, 16 bytes long.
 Data: < 	M&#234;&#212;           > 98 09 4D EA D4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D4EA4CFA50, 16 bytes long.
 Data: <p	M&#234;&#212;           > 70 09 4D EA D4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D4EA4C8810, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001D4EA4CFE60, 16 bytes long.
 Data: <8&#244;L&#234;&#212;           > 38 F4 4C EA D4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D4EA4CA280, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001D4EA4D00E0, 16 bytes long.
 Data: < &#244;L&#234;&#212;           > 10 F4 4C EA D4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D4EA4CF9B0, 16 bytes long.
 Data: <&#232;&#243;L&#234;&#212;           > E8 F3 4C EA D4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D4EA4CF8C0, 16 bytes long.
 Data: <&#192;&#243;L&#234;&#212;           > C0 F3 4C EA D4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D4EA4CF7D0, 16 bytes long.
 Data: < &#243;L&#234;&#212;           > 98 F3 4C EA D4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D4EA4CF780, 16 bytes long.
 Data: <p&#243;L&#234;&#212;           > 70 F3 4C EA D4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D4EA4CF960, 16 bytes long.
 Data: <H&#243;L&#234;&#212;           > 48 F3 4C EA D4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D4EA4CA700, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001D4EA4CFAF0, 16 bytes long.
 Data: < &#243;L&#234;&#212;           > 20 F3 4C EA D4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D4EA4CF320, 320 bytes long.
 Data: <&#240;&#250;L&#234;&#212;    &#167;L&#234;&#212;   > F0 FA 4C EA D4 01 00 00 00 A7 4C EA D4 01 00 00 
{272} normal block at 0x000001D4EA4CFF00, 16 bytes long.
 Data: <P	M&#234;&#212;           > 50 09 4D EA D4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D4EA4CFDC0, 16 bytes long.
 Data: <(	M&#234;&#212;           > 28 09 4D EA D4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D4EA4CAAC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001D4EA4D01D0, 16 bytes long.
 Data: < 	M&#234;&#212;           > 00 09 4D EA D4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D4EA4CAA60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001D4EA4CF730, 16 bytes long.
 Data: <H M&#234;&#212;           > 48 08 4D EA D4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D4EA4CFC80, 16 bytes long.
 Data: <  M&#234;&#212;           > 20 08 4D EA D4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D4EA4D0180, 16 bytes long.
 Data: <&#248; M&#234;&#212;           > F8 07 4D EA D4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D4EA4CF6E0, 16 bytes long.
 Data: <&#208; M&#234;&#212;           > D0 07 4D EA D4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D4EA4CFE10, 16 bytes long.
 Data: <&#168; M&#234;&#212;           > A8 07 4D EA D4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D4EA4CF690, 16 bytes long.
 Data: <&#128; M&#234;&#212;           > 80 07 4D EA D4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D4EA4CFD70, 16 bytes long.
 Data: <&#208;&#137;L&#234;&#212;           > D0 89 4C EA D4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D4EA4C89D0, 40 bytes long.
 Data: <p&#253;L&#234;&#212;   &#144;&#145;%&#236;&#212;   > 70 FD 4C EA D4 01 00 00 90 91 25 EC D4 01 00 00 
{258} normal block at 0x000001D4EA4D04F0, 16 bytes long.
 Data: <` M&#234;&#212;           > 60 07 4D EA D4 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D4EA4D0090, 16 bytes long.
 Data: <8 M&#234;&#212;           > 38 07 4D EA D4 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D4EA4C9E00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001D4EA4D02C0, 16 bytes long.
 Data: <  M&#234;&#212;           > 10 07 4D EA D4 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001D4EA4D0710, 992 bytes long.
 Data: <&#192; M&#234;&#212;    &#158;L&#234;&#212;   > C0 02 4D EA D4 01 00 00 00 9E 4C EA D4 01 00 00 
{90} normal block at 0x000001D4EA4CA340, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001D4EA4C5DB0, 16 bytes long.
 Data: <&#192;&#134;L&#234;&#212;           > C0 86 4C EA D4 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001D4EA4C86C0, 40 bytes long.
 Data: <&#176;]L&#234;&#212;   @&#163;L&#234;&#212;   > B0 5D 4C EA D4 01 00 00 40 A3 4C EA D4 01 00 00 
{67} normal block at 0x000001D4EA4C5A90, 16 bytes long.
 Data: <&#128;&#234;9[&#247;           > 80 EA 39 5B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D4EA4C62B0, 16 bytes long.
 Data: <@&#233;9[&#247;           > 40 E9 39 5B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D4EA4C6210, 16 bytes long.
 Data: <&#248;W6[&#247;           > F8 57 36 5B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D4EA4C5E00, 16 bytes long.
 Data: <&#216;W6[&#247;           > D8 57 36 5B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D4EA4C5BD0, 16 bytes long.
 Data: <P 6[&#247;           > 50 04 36 5B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D4EA4C6490, 16 bytes long.
 Data: <0 6[&#247;           > 30 04 36 5B F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D4EA4C63A0, 16 bytes long.
 Data: <&#224; 6[&#247;           > E0 02 36 5B F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D4EA4C65D0, 16 bytes long.
 Data: <  6[&#247;           > 10 04 36 5B F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D4EA4C57C0, 16 bytes long.
 Data: <p 6[&#247;           > 70 04 36 5B F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D4EA4C5770, 16 bytes long.
 Data: < &#192;4[&#247;           > 18 C0 34 5B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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