Task 38598281

Name p38_A04_A29_r0_4-QUICO_ATM_GAFF2_NAGL_p38-0-6-RND2461_3
Workunit 31553109
Created 8 Apr 2026, 9:17:48 UTC
Sent 8 Apr 2026, 9:21:33 UTC
Report deadline 13 Apr 2026, 9:21:33 UTC
Received 10 Apr 2026, 2:10:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643393
Run time 3 hours 2 min 28 sec
CPU time 3 hours 2 min 28 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,753.03 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 704.15 MB
Peak swap size 3.96 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
01:09:44 (8540): wrapper (7.9.26016): starting
01:09:44 (8540): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A29_0.pdb
QB_A04_A29_0.xml
QB_A04_A29.inpcrd
QB_A04_A29_input.yaml
QB_A04_A29.pdb
QB_A04_A29.prmtop
QB_A04_A29_sys.xml
run.bat
run.sh
01:09:45 (8540): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:09:45 (8540): 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\0\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\0\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
04:09:30 (8540): C:/Windows/system32/cmd.exe exited; CPU time 10948.453125
04:09:30 (8540): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 143742583 bytes.
Dumping objects ->
{3835224} normal block at 0x000001BBE8D3B600, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835213} normal block at 0x000001BBE8D3AE20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835202} normal block at 0x000001BBE8D3B910, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835191} normal block at 0x000001BBE8D3AE90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x000001BBE8D3BBB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835149} normal block at 0x000001BBE8CDB120, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835138} normal block at 0x000001BBE8C99B30, 141 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) : {3835135} normal block at 0x000001BBE7216E50, 8 bytes long.
 Data: <   &#231;&#187;   > 00 00 1E E7 BB 01 00 00 
{3834537} normal block at 0x000001BBE8C9A9D0, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001BBE7216810, 8 bytes long.
 Data: < &#178;&#201;&#232;&#187;   > 90 B2 C9 E8 BB 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001BBE72203A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001BBE7206FD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001BBE7221C50, 16 bytes long.
 Data: <&#216;)"&#231;&#187;           > D8 29 22 E7 BB 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001BBE72212F0, 16 bytes long.
 Data: <&#176;)"&#231;&#187;           > B0 29 22 E7 BB 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001BBE7219CE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001BBE7221F70, 16 bytes long.
 Data: < )"&#231;&#187;           > 88 29 22 E7 BB 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BBE72221F0, 16 bytes long.
 Data: <`)"&#231;&#187;           > 60 29 22 E7 BB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001BBE7221750, 16 bytes long.
 Data: <8)"&#231;&#187;           > 38 29 22 E7 BB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001BBE7221700, 16 bytes long.
 Data: < )"&#231;&#187;           > 10 29 22 E7 BB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001BBE721B4B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001BBE7221F20, 16 bytes long.
 Data: <(P &#231;&#187;           > 28 50 20 E7 BB 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001BBE7219B00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001BBE7221D40, 16 bytes long.
 Data: < P &#231;&#187;           > 00 50 20 E7 BB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BBE7221ED0, 16 bytes long.
 Data: <&#216;O &#231;&#187;           > D8 4F 20 E7 BB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BBE7221BB0, 16 bytes long.
 Data: <&#176;O &#231;&#187;           > B0 4F 20 E7 BB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BBE72221A0, 16 bytes long.
 Data: < O &#231;&#187;           > 88 4F 20 E7 BB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001BBE7221E80, 16 bytes long.
 Data: <`O &#231;&#187;           > 60 4F 20 E7 BB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BBE72220B0, 16 bytes long.
 Data: <8O &#231;&#187;           > 38 4F 20 E7 BB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001BBE72194A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001BBE7222150, 16 bytes long.
 Data: < O &#231;&#187;           > 10 4F 20 E7 BB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001BBE7204F10, 320 bytes long.
 Data: <P!"&#231;&#187;   &#160;&#148;!&#231;&#187;   > 50 21 22 E7 BB 01 00 00 A0 94 21 E7 BB 01 00 00 
{273} normal block at 0x000001BBE7221A20, 16 bytes long.
 Data: <&#240;("&#231;&#187;           > F0 28 22 E7 BB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001BBE7221CF0, 16 bytes long.
 Data: <&#200;("&#231;&#187;           > C8 28 22 E7 BB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001BBE7219C20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001BBE72219D0, 16 bytes long.
 Data: <&#160;("&#231;&#187;           > A0 28 22 E7 BB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001BBE7219860, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001BBE7221480, 16 bytes long.
 Data: <&#232;'"&#231;&#187;           > E8 27 22 E7 BB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BBE7221660, 16 bytes long.
 Data: <&#192;'"&#231;&#187;           > C0 27 22 E7 BB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BBE72213E0, 16 bytes long.
 Data: < '"&#231;&#187;           > 98 27 22 E7 BB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BBE7221C00, 16 bytes long.
 Data: <p'"&#231;&#187;           > 70 27 22 E7 BB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001BBE7222100, 16 bytes long.
 Data: <H'"&#231;&#187;           > 48 27 22 E7 BB 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001BBE7221840, 16 bytes long.
 Data: < '"&#231;&#187;           > 20 27 22 E7 BB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001BBE7221610, 16 bytes long.
 Data: <&#160;&#177;!&#231;&#187;           > A0 B1 21 E7 BB 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001BBE721B1A0, 40 bytes long.
 Data: <  "&#231;&#187;    &#177;&#205;&#232;&#187;   > 10 16 22 E7 BB 01 00 00 20 B1 CD E8 BB 01 00 00 
{259} normal block at 0x000001BBE7221930, 16 bytes long.
 Data: < '"&#231;&#187;           > 00 27 22 E7 BB 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001BBE7221E30, 16 bytes long.
 Data: <&#216;&"&#231;&#187;           > D8 26 22 E7 BB 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001BBE7219A40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001BBE72217F0, 16 bytes long.
 Data: <&#176;&"&#231;&#187;           > B0 26 22 E7 BB 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001BBE72226B0, 992 bytes long.
 Data: <&#240; "&#231;&#187;   @&#154;!&#231;&#187;   > F0 17 22 E7 BB 01 00 00 40 9A 21 E7 BB 01 00 00 
{91} normal block at 0x000001BBE72193E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001BBE7216770, 16 bytes long.
 Data: <&#224;&#182;!&#231;&#187;           > E0 B6 21 E7 BB 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001BBE721B6E0, 40 bytes long.
 Data: <pg!&#231;&#187;   &#224;&#147;!&#231;&#187;   > 70 67 21 E7 BB 01 00 00 E0 93 21 E7 BB 01 00 00 
{68} normal block at 0x000001BBE7217170, 16 bytes long.
 Data: < &#234;&#178;W&#246;           > 80 EA B2 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001BBE7216AE0, 16 bytes long.
 Data: <@&#233;&#178;W&#246;           > 40 E9 B2 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001BBE72169F0, 16 bytes long.
 Data: <&#248;W&#175;W&#246;           > F8 57 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001BBE7216720, 16 bytes long.
 Data: <&#216;W&#175;W&#246;           > D8 57 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001BBE7216D60, 16 bytes long.
 Data: <P &#175;W&#246;           > 50 04 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001BBE7216A90, 16 bytes long.
 Data: <0 &#175;W&#246;           > 30 04 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001BBE7216590, 16 bytes long.
 Data: <&#224; &#175;W&#246;           > E0 02 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001BBE7216360, 16 bytes long.
 Data: <  &#175;W&#246;           > 10 04 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001BBE72171C0, 16 bytes long.
 Data: <p &#175;W&#246;           > 70 04 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001BBE7216E00, 16 bytes long.
 Data: < &#192;&#173;W&#246;           > 18 C0 AD 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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