Task 38619018

Name p38_2_A05_A34_r0_2-QUICO_ATM_GAFF2_NAGL_p38_2-2-6-RND8677_0
Workunit 31570427
Created 18 Apr 2026, 17:55:23 UTC
Sent 18 Apr 2026, 17:55:27 UTC
Report deadline 23 Apr 2026, 17:55:27 UTC
Received 20 Apr 2026, 10:04:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 592673
Run time 5 hours 22 min 30 sec
CPU time 5 hours 22 min 30 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,994.97 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 668.86 MB
Peak swap size 6.88 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
14:44:04 (2492): wrapper (7.9.26016): starting
14:44:04 (2492): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A34_0.pdb
QB_A05_A34_0.xml
QB_A05_A34.inpcrd
QB_A05_A34_input.yaml
QB_A05_A34.pdb
QB_A05_A34.prmtop
QB_A05_A34_sys.xml
run.bat
run.sh
14:44:06 (2492): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:44:06 (2492): 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\5\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\5\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
20:01:39 (2492): C:/Windows/system32/cmd.exe exited; CPU time 19350.937500
20:01:39 (2492): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 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: 237527879 bytes.
Dumping objects ->
{3835326} normal block at 0x000001E322ED5620, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835315} normal block at 0x000001E322ED53F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835304} normal block at 0x000001E322ED55B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835293} normal block at 0x000001E322ED5CB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835282} normal block at 0x000001E322ED5C40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835251} normal block at 0x000001E324AC2FD0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x000001E322EA9A80, 200 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) : {3835237} normal block at 0x000001E322EB10D0, 8 bytes long.
 Data: <  &#232;"&#227;   > 00 00 E8 22 E3 01 00 00 
{3834587} normal block at 0x000001E322EA9CA0, 200 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 0x000001E322EB0EF0, 8 bytes long.
 Data: <&#240;v&#237;"&#227;   > F0 76 ED 22 E3 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001E322EB1AB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E322E9B310, 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 0x000001E322EA6CA0, 16 bytes long.
 Data: < ,&#235;"&#227;           > 08 2C EB 22 E3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E322EA6C00, 16 bytes long.
 Data: <&#224;+&#235;"&#227;           > E0 2B EB 22 E3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E322EAD6A0, 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 0x000001E322EA6BB0, 16 bytes long.
 Data: <&#184;+&#235;"&#227;           > B8 2B EB 22 E3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E322EA6B60, 16 bytes long.
 Data: < +&#235;"&#227;           > 90 2B EB 22 E3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E322EA79C0, 16 bytes long.
 Data: <h+&#235;"&#227;           > 68 2B EB 22 E3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E322EA78D0, 16 bytes long.
 Data: <@+&#235;"&#227;           > 40 2B EB 22 E3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E322EAB7E0, 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 0x000001E322EA7830, 16 bytes long.
 Data: <x\&#233;"&#227;           > 78 5C E9 22 E3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E322EAD4C0, 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 0x000001E322EA77E0, 16 bytes long.
 Data: <P\&#233;"&#227;           > 50 5C E9 22 E3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E322EA7740, 16 bytes long.
 Data: <(\&#233;"&#227;           > 28 5C E9 22 E3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E322EA76F0, 16 bytes long.
 Data: < \&#233;"&#227;           > 00 5C E9 22 E3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E322EA7560, 16 bytes long.
 Data: <&#216;[&#233;"&#227;           > D8 5B E9 22 E3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E322EB11C0, 16 bytes long.
 Data: <&#176;[&#233;"&#227;           > B0 5B E9 22 E3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E322EB1170, 16 bytes long.
 Data: < [&#233;"&#227;           > 88 5B E9 22 E3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E322EAD0A0, 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 0x000001E322EB1120, 16 bytes long.
 Data: <`[&#233;"&#227;           > 60 5B E9 22 E3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E322E95B60, 320 bytes long.
 Data: <  &#235;"&#227;   &#160;&#208;&#234;"&#227;   > 20 11 EB 22 E3 01 00 00 A0 D0 EA 22 E3 01 00 00 
{269} normal block at 0x000001E322EB1080, 16 bytes long.
 Data: < +&#235;"&#227;           > 20 2B EB 22 E3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E322EB1030, 16 bytes long.
 Data: <&#248;*&#235;"&#227;           > F8 2A EB 22 E3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E322EAD1C0, 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 0x000001E322EB0B80, 16 bytes long.
 Data: <&#208;*&#235;"&#227;           > D0 2A EB 22 E3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E322EAD160, 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 0x000001E322EB0EA0, 16 bytes long.
 Data: < *&#235;"&#227;           > 18 2A EB 22 E3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E322EB0E00, 16 bytes long.
 Data: <&#240;)&#235;"&#227;           > F0 29 EB 22 E3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E322EB0FE0, 16 bytes long.
 Data: <&#200;)&#235;"&#227;           > C8 29 EB 22 E3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E322EB0F90, 16 bytes long.
 Data: <&#160;)&#235;"&#227;           > A0 29 EB 22 E3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E322EB0D60, 16 bytes long.
 Data: <x)&#235;"&#227;           > 78 29 EB 22 E3 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E322EB1210, 16 bytes long.
 Data: <P)&#235;"&#227;           > 50 29 EB 22 E3 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E322EB1260, 16 bytes long.
 Data: <  &#234;"&#227;           > 90 BD EA 22 E3 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001E322EABD90, 40 bytes long.
 Data: <` &#235;"&#227;   &#208;/&#172;$&#227;   > 60 12 EB 22 E3 01 00 00 D0 2F AC 24 E3 01 00 00 
{255} normal block at 0x000001E322EB0F40, 16 bytes long.
 Data: <0)&#235;"&#227;           > 30 29 EB 22 E3 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001E322EB0E50, 16 bytes long.
 Data: < )&#235;"&#227;           > 08 29 EB 22 E3 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001E322EAD520, 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 0x000001E322EB0C70, 16 bytes long.
 Data: <&#224;(&#235;"&#227;           > E0 28 EB 22 E3 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001E322EB28E0, 992 bytes long.
 Data: <p &#235;"&#227;    &#213;&#234;"&#227;   > 70 0C EB 22 E3 01 00 00 20 D5 EA 22 E3 01 00 00 
{87} normal block at 0x000001E322EADB80, 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 0x000001E322EA73D0, 16 bytes long.
 Data: <@&#188;&#234;"&#227;           > 40 BC EA 22 E3 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001E322EABC40, 40 bytes long.
 Data: <&#208;s&#234;"&#227;    &#219;&#234;"&#227;   > D0 73 EA 22 E3 01 00 00 80 DB EA 22 E3 01 00 00 
{64} normal block at 0x000001E322EA7880, 16 bytes long.
 Data: < &#234;>%&#246;           > 80 EA 3E 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E322EA6FC0, 16 bytes long.
 Data: <@&#233;>%&#246;           > 40 E9 3E 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E322EA7920, 16 bytes long.
 Data: <&#248;W;%&#246;           > F8 57 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E322EA7380, 16 bytes long.
 Data: <&#216;W;%&#246;           > D8 57 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E322EA7010, 16 bytes long.
 Data: <P ;%&#246;           > 50 04 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E322EA70B0, 16 bytes long.
 Data: <0 ;%&#246;           > 30 04 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001E322EA6F70, 16 bytes long.
 Data: <&#224; ;%&#246;           > E0 02 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001E322EA6AC0, 16 bytes long.
 Data: <  ;%&#246;           > 10 04 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001E322EA75B0, 16 bytes long.
 Data: <p ;%&#246;           > 70 04 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001E322EA7650, 16 bytes long.
 Data: < &#192;9%&#246;           > 18 C0 39 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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