Task 38621251

Name p38_A29_A01_r0_3-QUICO_ATM_OpenFF_p38-1-6-RND1905_0
Workunit 31572142
Created 20 Apr 2026, 8:31:31 UTC
Sent 20 Apr 2026, 8:31:37 UTC
Report deadline 25 Apr 2026, 8:31:37 UTC
Received 21 Apr 2026, 6:24:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647027
Run time 12 hours 53 min 2 sec
CPU time 12 hours 53 min 2 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,814.33 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 642.81 MB
Peak swap size 12.86 GB
Peak disk usage 3.13 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
19:35:09 (17228): wrapper (7.9.26016): starting
19:35:09 (17228): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A01_0.pdb
QB_A29_A01_0.xml
QB_A29_A01.inpcrd
QB_A29_A01_input.yaml
QB_A29_A01.pdb
QB_A29_A01.prmtop
QB_A29_A01_sys.xml
run.bat
run.sh
19:35:11 (17228): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:35:11 (17228): 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\23\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\23\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
08:23:15 (17228): C:/Windows/system32/cmd.exe exited; CPU time 46382.078125
08:23:15 (17228): called boinc_finish(0)
0 bytes in 0 Free Blocks.
496 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: 607581513 bytes.
Dumping objects ->
{3835251} normal block at 0x0000022BE3080920, 48 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 0x0000022BE3080F40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x0000022BE30813A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835218} normal block at 0x0000022BE30815D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x0000022BE3080B50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835176} normal block at 0x0000022BE3173E40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835165} normal block at 0x0000022BE3201D80, 120 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) : {3835162} normal block at 0x0000022BE13C7F90, 8 bytes long.
 Data: <  8&#225;+   > 00 00 38 E1 2B 02 00 00 
{3834553} normal block at 0x0000022BE3201480, 120 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 0x0000022BE13C77C0, 8 bytes long.
 Data: <&#160;) &#227;+   > A0 29 20 E3 2B 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000022BE13D2110, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022BE13BB7F0, 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 0x0000022BE13D3150, 16 bytes long.
 Data: <&#184;C=&#225;+           > B8 43 3D E1 2B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022BE13D3100, 16 bytes long.
 Data: < C=&#225;+           > 90 43 3D E1 2B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022BE13CE3B0, 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 0x0000022BE13D3A60, 16 bytes long.
 Data: <hC=&#225;+           > 68 43 3D E1 2B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022BE13D3BF0, 16 bytes long.
 Data: <@C=&#225;+           > 40 43 3D E1 2B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022BE13D2F70, 16 bytes long.
 Data: < C=&#225;+           > 18 43 3D E1 2B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022BE13D36A0, 16 bytes long.
 Data: <&#240;B=&#225;+           > F0 42 3D E1 2B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022BE13CD910, 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 0x0000022BE13D3CE0, 16 bytes long.
 Data: <H\;&#225;+           > 48 5C 3B E1 2B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022BE13CE8F0, 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 0x0000022BE13D36F0, 16 bytes long.
 Data: < \;&#225;+           > 20 5C 3B E1 2B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022BE13D3C40, 16 bytes long.
 Data: <&#248;[;&#225;+           > F8 5B 3B E1 2B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022BE13D30B0, 16 bytes long.
 Data: <&#208;[;&#225;+           > D0 5B 3B E1 2B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022BE13D3380, 16 bytes long.
 Data: <&#168;[;&#225;+           > A8 5B 3B E1 2B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022BE13D3970, 16 bytes long.
 Data: < [;&#225;+           > 80 5B 3B E1 2B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022BE13D3330, 16 bytes long.
 Data: <X[;&#225;+           > 58 5B 3B E1 2B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022BE13CDDB0, 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 0x0000022BE13D3790, 16 bytes long.
 Data: <0[;&#225;+           > 30 5B 3B E1 2B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022BE13B5B30, 320 bytes long.
 Data: < 7=&#225;+   &#176;&#221;<&#225;+   > 90 37 3D E1 2B 02 00 00 B0 DD 3C E1 2B 02 00 00 
{271} normal block at 0x0000022BE13D3740, 16 bytes long.
 Data: <&#208;B=&#225;+           > D0 42 3D E1 2B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022BE13D3060, 16 bytes long.
 Data: <&#168;B=&#225;+           > A8 42 3D E1 2B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022BE13CE530, 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 0x0000022BE13D3C90, 16 bytes long.
 Data: < B=&#225;+           > 80 42 3D E1 2B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022BE13CDC90, 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 0x0000022BE13D3E70, 16 bytes long.
 Data: <&#200;A=&#225;+           > C8 41 3D E1 2B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022BE13D38D0, 16 bytes long.
 Data: <&#160;A=&#225;+           > A0 41 3D E1 2B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022BE13D3240, 16 bytes long.
 Data: <xA=&#225;+           > 78 41 3D E1 2B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022BE13D2F20, 16 bytes long.
 Data: <PA=&#225;+           > 50 41 3D E1 2B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022BE13D3B00, 16 bytes long.
 Data: <(A=&#225;+           > 28 41 3D E1 2B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022BE13D3880, 16 bytes long.
 Data: < A=&#225;+           > 00 41 3D E1 2B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022BE13D3010, 16 bytes long.
 Data: <&#160;&#216;<&#225;+           > A0 D8 3C E1 2B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022BE13CD8A0, 40 bytes long.
 Data: < 0=&#225;+   @> &#227;+   > 10 30 3D E1 2B 02 00 00 40 3E 17 E3 2B 02 00 00 
{257} normal block at 0x0000022BE13D3920, 16 bytes long.
 Data: <&#224;@=&#225;+           > E0 40 3D E1 2B 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000022BE13D35B0, 16 bytes long.
 Data: <&#184;@=&#225;+           > B8 40 3D E1 2B 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000022BE13CE710, 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 0x0000022BE13D3B50, 16 bytes long.
 Data: < @=&#225;+           > 90 40 3D E1 2B 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000022BE13D4090, 992 bytes long.
 Data: <P;=&#225;+    &#231;<&#225;+   > 50 3B 3D E1 2B 02 00 00 10 E7 3C E1 2B 02 00 00 
{89} normal block at 0x0000022BE13CDD50, 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 0x0000022BE13C79F0, 16 bytes long.
 Data: <&#208;&#211;<&#225;+           > D0 D3 3C E1 2B 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000022BE13CD3D0, 40 bytes long.
 Data: <&#240;y<&#225;+   P&#221;<&#225;+   > F0 79 3C E1 2B 02 00 00 50 DD 3C E1 2B 02 00 00 
{66} normal block at 0x0000022BE13C7900, 16 bytes long.
 Data: < &#234;&#201;%&#247;           > 80 EA C9 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022BE13C7DB0, 16 bytes long.
 Data: <@&#233;&#201;%&#247;           > 40 E9 C9 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022BE13C73B0, 16 bytes long.
 Data: <&#248;W&#198;%&#247;           > F8 57 C6 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022BE13C7770, 16 bytes long.
 Data: <&#216;W&#198;%&#247;           > D8 57 C6 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022BE13C7D60, 16 bytes long.
 Data: <P &#198;%&#247;           > 50 04 C6 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022BE13C7590, 16 bytes long.
 Data: <0 &#198;%&#247;           > 30 04 C6 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022BE13C78B0, 16 bytes long.
 Data: <&#224; &#198;%&#247;           > E0 02 C6 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000022BE13C7D10, 16 bytes long.
 Data: <  &#198;%&#247;           > 10 04 C6 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000022BE13C7360, 16 bytes long.
 Data: <p &#198;%&#247;           > 70 04 C6 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000022BE13C7CC0, 16 bytes long.
 Data: < &#192;&#196;%&#247;           > 18 C0 C4 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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