Task 38621425

Name p38_2_A04_A15_r0_2-QUICO_ATM_OpenFF_NAGL_p38_2-4-6-RND3927_0
Workunit 31572302
Created 20 Apr 2026, 9:30:44 UTC
Sent 20 Apr 2026, 9:30:48 UTC
Report deadline 25 Apr 2026, 9:30:48 UTC
Received 20 Apr 2026, 19:45:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648183
Run time 4 hours 24 min 11 sec
CPU time 4 hours 24 min 11 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,863.35 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 692.30 MB
Peak swap size 6.91 GB
Peak disk usage 3.62 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
11:26:46 (4560): wrapper (7.9.26016): starting
11:26:46 (4560): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A15_0.pdb
QB_A04_A15_0.xml
QB_A04_A15.inpcrd
QB_A04_A15_input.yaml
QB_A04_A15.pdb
QB_A04_A15.prmtop
QB_A04_A15_sys.xml
run.bat
run.sh
11:26:47 (4560): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:26:47 (4560): 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
15:45:17 (4560): C:/Windows/system32/cmd.exe exited; CPU time 15851.781250
15:45:17 (4560): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 248443153 bytes.
Dumping objects ->
{3835190} normal block at 0x000001F0A161AAA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835179} normal block at 0x000001F0A161AFE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835168} normal block at 0x000001F0A161AF00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835157} normal block at 0x000001F0A161A950, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835146} normal block at 0x000001F0A161AA30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835115} normal block at 0x000001F0A32064D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835102} normal block at 0x000001F0A15EEE70, 8 bytes long.
 Data: <  &#163;&#161;&#240;   > 00 00 A3 A1 F0 01 00 00 
{3833963} normal block at 0x000001F0A15EF820, 8 bytes long.
 Data: <pm_&#161;&#240;   > 70 6D 5F A1 F0 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001F0A15E2EC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001F0A15E4030, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001F0A15F75E0, 16 bytes long.
 Data: <X&#133;_&#161;&#240;           > 58 85 5F A1 F0 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F0A15F7F40, 16 bytes long.
 Data: <0&#133;_&#161;&#240;           > 30 85 5F A1 F0 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F0A15F1650, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001F0A15F7AE0, 16 bytes long.
 Data: < &#133;_&#161;&#240;           > 08 85 5F A1 F0 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F0A15F74A0, 16 bytes long.
 Data: <&#224;&#132;_&#161;&#240;           > E0 84 5F A1 F0 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F0A15F78B0, 16 bytes long.
 Data: <&#184;&#132;_&#161;&#240;           > B8 84 5F A1 F0 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F0A15F7450, 16 bytes long.
 Data: < &#132;_&#161;&#240;           > 90 84 5F A1 F0 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F0A15F34D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001F0A15F77C0, 16 bytes long.
 Data: <&#200;$^&#161;&#240;           > C8 24 5E A1 F0 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F0A15F19B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001F0A15F7860, 16 bytes long.
 Data: <&#160;$^&#161;&#240;           > A0 24 5E A1 F0 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F0A15F7400, 16 bytes long.
 Data: <x$^&#161;&#240;           > 78 24 5E A1 F0 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F0A15F7360, 16 bytes long.
 Data: <P$^&#161;&#240;           > 50 24 5E A1 F0 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F0A15F76D0, 16 bytes long.
 Data: <($^&#161;&#240;           > 28 24 5E A1 F0 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F0A15F72C0, 16 bytes long.
 Data: < $^&#161;&#240;           > 00 24 5E A1 F0 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F0A15F7270, 16 bytes long.
 Data: <&#216;#^&#161;&#240;           > D8 23 5E A1 F0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F0A15F1710, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001F0A15F7310, 16 bytes long.
 Data: <&#176;#^&#161;&#240;           > B0 23 5E A1 F0 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F0A15E23B0, 320 bytes long.
 Data: < s_&#161;&#240;     _&#161;&#240;   > 10 73 5F A1 F0 01 00 00 10 17 5F A1 F0 01 00 00 
{277} normal block at 0x000001F0A15F81C0, 16 bytes long.
 Data: <p&#132;_&#161;&#240;           > 70 84 5F A1 F0 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F0A15F7720, 16 bytes long.
 Data: <H&#132;_&#161;&#240;           > 48 84 5F A1 F0 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F0A15F1530, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001F0A15F7900, 16 bytes long.
 Data: < &#132;_&#161;&#240;           > 20 84 5F A1 F0 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F0A15F1AD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001F0A15F7B30, 16 bytes long.
 Data: <h&#131;_&#161;&#240;           > 68 83 5F A1 F0 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F0A15F8120, 16 bytes long.
 Data: <@&#131;_&#161;&#240;           > 40 83 5F A1 F0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F0A15F80D0, 16 bytes long.
 Data: < &#131;_&#161;&#240;           > 18 83 5F A1 F0 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F0A15F7590, 16 bytes long.
 Data: <&#240;&#130;_&#161;&#240;           > F0 82 5F A1 F0 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F0A15F7F90, 16 bytes long.
 Data: <&#200;&#130;_&#161;&#240;           > C8 82 5F A1 F0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F0A15F79F0, 16 bytes long.
 Data: <&#160;&#130;_&#161;&#240;           > A0 82 5F A1 F0 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F0A15F7770, 16 bytes long.
 Data: <p0_&#161;&#240;           > 70 30 5F A1 F0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F0A15F3070, 40 bytes long.
 Data: <pw_&#161;&#240;   &#208;d &#163;&#240;   > 70 77 5F A1 F0 01 00 00 D0 64 20 A3 F0 01 00 00 
{263} normal block at 0x000001F0A15F7FE0, 16 bytes long.
 Data: < &#130;_&#161;&#240;           > 80 82 5F A1 F0 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F0A15F8080, 16 bytes long.
 Data: <X&#130;_&#161;&#240;           > 58 82 5F A1 F0 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F0A15F1FB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001F0A15F74F0, 16 bytes long.
 Data: <0&#130;_&#161;&#240;           > 30 82 5F A1 F0 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F0A15F8230, 992 bytes long.
 Data: <&#240;t_&#161;&#240;   &#176; _&#161;&#240;   > F0 74 5F A1 F0 01 00 00 B0 1F 5F A1 F0 01 00 00 
{95} normal block at 0x000001F0A15F1D70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001F0A15EF6E0, 16 bytes long.
 Data: < 0_&#161;&#240;           > 00 30 5F A1 F0 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001F0A15F3000, 40 bytes long.
 Data: <&#224;&#246;^&#161;&#240;   p _&#161;&#240;   > E0 F6 5E A1 F0 01 00 00 70 1D 5F A1 F0 01 00 00 
{72} normal block at 0x000001F0A15EF500, 16 bytes long.
 Data: < &#234; &#132;&#247;           > 80 EA 1F 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001F0A15EFC80, 16 bytes long.
 Data: <@&#233; &#132;&#247;           > 40 E9 1F 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F0A15EF0A0, 16 bytes long.
 Data: <&#248;W &#132;&#247;           > F8 57 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F0A15EF7D0, 16 bytes long.
 Data: <&#216;W &#132;&#247;           > D8 57 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F0A15EF050, 16 bytes long.
 Data: <P  &#132;&#247;           > 50 04 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F0A15EF4B0, 16 bytes long.
 Data: <0  &#132;&#247;           > 30 04 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F0A15EF3C0, 16 bytes long.
 Data: <&#224;  &#132;&#247;           > E0 02 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F0A15EF640, 16 bytes long.
 Data: <   &#132;&#247;           > 10 04 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F0A15EF1E0, 16 bytes long.
 Data: <p  &#132;&#247;           > 70 04 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F0A15EF460, 16 bytes long.
 Data: < &#192; &#132;&#247;           > 18 C0 1A 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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