Task 38624230

Name p38_2_A05_A34_r0_5-QUICO_ATM_OpenFF_NAGL_p38_2-2-6-RND1899_1
Workunit 31574673
Created 22 Apr 2026, 16:46:50 UTC
Sent 22 Apr 2026, 16:46:58 UTC
Report deadline 27 Apr 2026, 16:46:58 UTC
Received 22 Apr 2026, 21:28:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 505468
Run time 4 hours 39 min 48 sec
CPU time 4 hours 39 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,612.29 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 683.11 MB
Peak swap size 6.93 GB
Peak disk usage 3.49 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:54:46 (5220): wrapper (7.9.26016): starting
18:54:46 (5220): 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
18:54:47 (5220): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:54:47 (5220): 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
23:27:26 (5220): C:/Windows/system32/cmd.exe exited; CPU time 16788.625000
23:27:26 (5220): 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: 296800343 bytes.
Dumping objects ->
{3835260} normal block at 0x000001BC857D7150, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835249} normal block at 0x000001BC857D7070, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x000001BC857D6900, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835227} normal block at 0x000001BC857D71C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x000001BC857D65F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835185} normal block at 0x000001BC8747BFD0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835174} normal block at 0x000001BC87454550, 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) : {3835171} normal block at 0x000001BC857A7510, 8 bytes long.
 Data: <  x&#133;&#188;   > 00 00 78 85 BC 01 00 00 
{3834557} normal block at 0x000001BC87453E00, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001BC857A77E0, 8 bytes long.
 Data: <&#240;hY&#135;&#188;   > F0 68 59 87 BC 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001BC857AD2E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001BC85796030, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001BC857B2B10, 16 bytes long.
 Data: <&#248;A{&#133;&#188;           > F8 41 7B 85 BC 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001BC857B2ED0, 16 bytes long.
 Data: <&#208;A{&#133;&#188;           > D0 41 7B 85 BC 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001BC857AC240, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001BC857B2D90, 16 bytes long.
 Data: <&#168;A{&#133;&#188;           > A8 41 7B 85 BC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001BC857B3600, 16 bytes long.
 Data: < A{&#133;&#188;           > 80 41 7B 85 BC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BC857B3A60, 16 bytes long.
 Data: <XA{&#133;&#188;           > 58 41 7B 85 BC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001BC857B30B0, 16 bytes long.
 Data: <0A{&#133;&#188;           > 30 41 7B 85 BC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001BC857AD9D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001BC857B3A10, 16 bytes long.
 Data: < &#180;y&#133;&#188;           > 18 B4 79 85 BC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BC857ABAC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001BC857B2D40, 16 bytes long.
 Data: <&#240;&#179;y&#133;&#188;           > F0 B3 79 85 BC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BC857B3880, 16 bytes long.
 Data: <&#200;&#179;y&#133;&#188;           > C8 B3 79 85 BC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BC857B36A0, 16 bytes long.
 Data: <&#160;&#179;y&#133;&#188;           > A0 B3 79 85 BC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BC857B3290, 16 bytes long.
 Data: <x&#179;y&#133;&#188;           > 78 B3 79 85 BC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BC857B31A0, 16 bytes long.
 Data: <P&#179;y&#133;&#188;           > 50 B3 79 85 BC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001BC857B3240, 16 bytes long.
 Data: <(&#179;y&#133;&#188;           > 28 B3 79 85 BC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BC857ABCA0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{276} normal block at 0x000001BC857B3830, 16 bytes long.
 Data: < &#179;y&#133;&#188;           > 00 B3 79 85 BC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001BC8579B300, 320 bytes long.
 Data: <08{&#133;&#188;   &#160;&#188;z&#133;&#188;   > 30 38 7B 85 BC 01 00 00 A0 BC 7A 85 BC 01 00 00 
{274} normal block at 0x000001BC857B3060, 16 bytes long.
 Data: < A{&#133;&#188;           > 10 41 7B 85 BC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BC857B2CF0, 16 bytes long.
 Data: <&#232;@{&#133;&#188;           > E8 40 7B 85 BC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001BC857AC000, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001BC857B34C0, 16 bytes long.
 Data: <&#192;@{&#133;&#188;           > C0 40 7B 85 BC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001BC857ABA60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001BC857B3150, 16 bytes long.
 Data: < @{&#133;&#188;           > 08 40 7B 85 BC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BC857B3560, 16 bytes long.
 Data: <&#224;?{&#133;&#188;           > E0 3F 7B 85 BC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BC857B3420, 16 bytes long.
 Data: <&#184;?{&#133;&#188;           > B8 3F 7B 85 BC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BC857B33D0, 16 bytes long.
 Data: < ?{&#133;&#188;           > 90 3F 7B 85 BC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BC857B3790, 16 bytes long.
 Data: <h?{&#133;&#188;           > 68 3F 7B 85 BC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001BC857B36F0, 16 bytes long.
 Data: <@?{&#133;&#188;           > 40 3F 7B 85 BC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BC857B35B0, 16 bytes long.
 Data: < &#219;z&#133;&#188;           > 90 DB 7A 85 BC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001BC857ADB90, 40 bytes long.
 Data: <&#176;5{&#133;&#188;   &#208;&#191;G&#135;&#188;   > B0 35 7B 85 BC 01 00 00 D0 BF 47 87 BC 01 00 00 
{260} normal block at 0x000001BC857B2C00, 16 bytes long.
 Data: < ?{&#133;&#188;           > 20 3F 7B 85 BC 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001BC857B2E80, 16 bytes long.
 Data: <&#248;>{&#133;&#188;           > F8 3E 7B 85 BC 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001BC857AC480, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001BC857B3010, 16 bytes long.
 Data: <&#208;>{&#133;&#188;           > D0 3E 7B 85 BC 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001BC857B3ED0, 992 bytes long.
 Data: < 0{&#133;&#188;    &#196;z&#133;&#188;   > 10 30 7B 85 BC 01 00 00 80 C4 7A 85 BC 01 00 00 
{92} normal block at 0x000001BC857ABA00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001BC857A6D90, 16 bytes long.
 Data: < &#216;z&#133;&#188;           > 80 D8 7A 85 BC 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001BC857AD880, 40 bytes long.
 Data: < mz&#133;&#188;    &#186;z&#133;&#188;   > 90 6D 7A 85 BC 01 00 00 00 BA 7A 85 BC 01 00 00 
{69} normal block at 0x000001BC857A6F70, 16 bytes long.
 Data: < &#234;&#228;8&#247;           > 80 EA E4 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001BC857A7650, 16 bytes long.
 Data: <@&#233;&#228;8&#247;           > 40 E9 E4 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001BC857A79C0, 16 bytes long.
 Data: <&#248;W&#225;8&#247;           > F8 57 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001BC857A6E80, 16 bytes long.
 Data: <&#216;W&#225;8&#247;           > D8 57 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001BC857A6CF0, 16 bytes long.
 Data: <P &#225;8&#247;           > 50 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001BC857A72E0, 16 bytes long.
 Data: <0 &#225;8&#247;           > 30 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001BC857A6ED0, 16 bytes long.
 Data: <&#224; &#225;8&#247;           > E0 02 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001BC857A7560, 16 bytes long.
 Data: <  &#225;8&#247;           > 10 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001BC857A6CA0, 16 bytes long.
 Data: <p &#225;8&#247;           > 70 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001BC857A7600, 16 bytes long.
 Data: < &#192;&#223;8&#247;           > 18 C0 DF 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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