Task 38620573

Name p38_2_A30_A31_r0_3-QUICO_ATM_OpenFF_NAGL_p38_2-1-6-RND2068_0
Workunit 31571715
Created 19 Apr 2026, 9:57:34 UTC
Sent 19 Apr 2026, 9:57:39 UTC
Report deadline 24 Apr 2026, 9:57:39 UTC
Received 20 Apr 2026, 13:44:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646098
Run time 6 hours 3 min
CPU time 5 hours 46 min 17 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 21,610.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 715.41 MB
Peak swap size 8.44 GB
Peak disk usage 3.05 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
04:00:15 (31120): wrapper (7.9.26016): starting
04:00:15 (31120): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A31_0.pdb
QB_A30_A31_0.xml
QB_A30_A31.inpcrd
QB_A30_A31_input.yaml
QB_A30_A31.pdb
QB_A30_A31.prmtop
QB_A30_A31_sys.xml
run.bat
run.sh
04:00:16 (31120): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:00:16 (31120): 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
10:01:09 (31120): C:/Windows/system32/cmd.exe exited; CPU time 20777.265625
10:01:09 (31120): 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: 481267197 bytes.
Dumping objects ->
{3835481} normal block at 0x000001C17B90F900, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835470} normal block at 0x000001C17B90FF20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835459} normal block at 0x000001C17B910230, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835448} normal block at 0x000001C17B90F6D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835437} normal block at 0x000001C17B910540, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835406} normal block at 0x000001C179CFA7F0, 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) : {3835393} normal block at 0x000001C179CCD930, 8 bytes long.
 Data: <  &#198;y&#193;   > 00 00 C6 79 C1 01 00 00 
{3833959} normal block at 0x000001C179CCDD40, 8 bytes long.
 Data: <&#224;(&#158;{&#193;   > E0 28 9E 7B C1 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001C179CC11B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001C179CC1A50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001C179CD5920, 16 bytes long.
 Data: < k&#205;y&#193;           > 18 6B CD 79 C1 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C179CD5880, 16 bytes long.
 Data: <&#240;j&#205;y&#193;           > F0 6A CD 79 C1 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C179CD18D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001C179CD6550, 16 bytes long.
 Data: <&#200;j&#205;y&#193;           > C8 6A CD 79 C1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C179CD6000, 16 bytes long.
 Data: <&#160;j&#205;y&#193;           > A0 6A CD 79 C1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C179CD5CE0, 16 bytes long.
 Data: <xj&#205;y&#193;           > 78 6A CD 79 C1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C179CD6190, 16 bytes long.
 Data: <Pj&#205;y&#193;           > 50 6A CD 79 C1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C179CD4600, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001C179CD6690, 16 bytes long.
 Data: <x&#253;&#203;y&#193;           > 78 FD CB 79 C1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C179CD0FD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001C179CD6730, 16 bytes long.
 Data: <P&#253;&#203;y&#193;           > 50 FD CB 79 C1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C179CD6410, 16 bytes long.
 Data: <(&#253;&#203;y&#193;           > 28 FD CB 79 C1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C179CD5830, 16 bytes long.
 Data: < &#253;&#203;y&#193;           > 00 FD CB 79 C1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C179CD6640, 16 bytes long.
 Data: <&#216;&#252;&#203;y&#193;           > D8 FC CB 79 C1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C179CD6780, 16 bytes long.
 Data: <&#176;&#252;&#203;y&#193;           > B0 FC CB 79 C1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C179CD6140, 16 bytes long.
 Data: < &#252;&#203;y&#193;           > 88 FC CB 79 C1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C179CD1450, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001C179CD5DD0, 16 bytes long.
 Data: <`&#252;&#203;y&#193;           > 60 FC CB 79 C1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C179CBFC60, 320 bytes long.
 Data: <&#208;]&#205;y&#193;   P &#205;y&#193;   > D0 5D CD 79 C1 01 00 00 50 14 CD 79 C1 01 00 00 
{275} normal block at 0x000001C179CD5D80, 16 bytes long.
 Data: <0j&#205;y&#193;           > 30 6A CD 79 C1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C179CD5F10, 16 bytes long.
 Data: < j&#205;y&#193;           > 08 6A CD 79 C1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C179CD1210, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001C179CD65A0, 16 bytes long.
 Data: <&#224;i&#205;y&#193;           > E0 69 CD 79 C1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C179CD1A50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001C179CD6370, 16 bytes long.
 Data: <(i&#205;y&#193;           > 28 69 CD 79 C1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C179CD6230, 16 bytes long.
 Data: < i&#205;y&#193;           > 00 69 CD 79 C1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C179CD5E70, 16 bytes long.
 Data: <&#216;h&#205;y&#193;           > D8 68 CD 79 C1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C179CD5B50, 16 bytes long.
 Data: <&#176;h&#205;y&#193;           > B0 68 CD 79 C1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C179CD63C0, 16 bytes long.
 Data: < h&#205;y&#193;           > 88 68 CD 79 C1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C179CD5EC0, 16 bytes long.
 Data: <`h&#205;y&#193;           > 60 68 CD 79 C1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C179CD60F0, 16 bytes long.
 Data: <&#176;D&#205;y&#193;           > B0 44 CD 79 C1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C179CD44B0, 40 bytes long.
 Data: <&#240;`&#205;y&#193;   &#240;&#167;&#207;y&#193;   > F0 60 CD 79 C1 01 00 00 F0 A7 CF 79 C1 01 00 00 
{261} normal block at 0x000001C179CD5A60, 16 bytes long.
 Data: <@h&#205;y&#193;           > 40 68 CD 79 C1 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C179CD6500, 16 bytes long.
 Data: < h&#205;y&#193;           > 18 68 CD 79 C1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C179CD10F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001C179CD5B00, 16 bytes long.
 Data: <&#240;g&#205;y&#193;           > F0 67 CD 79 C1 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001C179CD67F0, 992 bytes long.
 Data: < [&#205;y&#193;   &#240; &#205;y&#193;   > 00 5B CD 79 C1 01 00 00 F0 10 CD 79 C1 01 00 00 
{93} normal block at 0x000001C179CD1090, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001C179CCDE30, 16 bytes long.
 Data: < B&#205;y&#193;           > 10 42 CD 79 C1 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001C179CD4210, 40 bytes long.
 Data: <0&#222;&#204;y&#193;     &#205;y&#193;   > 30 DE CC 79 C1 01 00 00 90 10 CD 79 C1 01 00 00 
{70} normal block at 0x000001C179CCE0B0, 16 bytes long.
 Data: < &#234; &#239;&#247;           > 80 EA 8F EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C179CCD980, 16 bytes long.
 Data: <@&#233; &#239;&#247;           > 40 E9 8F EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C179CCD250, 16 bytes long.
 Data: <&#248;W&#140;&#239;&#247;           > F8 57 8C EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C179CCDB10, 16 bytes long.
 Data: <&#216;W&#140;&#239;&#247;           > D8 57 8C EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C179CCD840, 16 bytes long.
 Data: <P &#140;&#239;&#247;           > 50 04 8C EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C179CCD200, 16 bytes long.
 Data: <0 &#140;&#239;&#247;           > 30 04 8C EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C179CCD4D0, 16 bytes long.
 Data: <&#224; &#140;&#239;&#247;           > E0 02 8C EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C179CCD430, 16 bytes long.
 Data: <  &#140;&#239;&#247;           > 10 04 8C EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C179CCDDE0, 16 bytes long.
 Data: <p &#140;&#239;&#247;           > 70 04 8C EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C179CCD890, 16 bytes long.
 Data: < &#192;&#138;&#239;&#247;           > 18 C0 8A EF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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