Task 38625858

Name p38_2_A26_A08_r0_1-QUICO_ATM_OpenFF_NAGL_p38_2-3-6-RND9143_0
Workunit 31575994
Created 24 Apr 2026, 3:10:06 UTC
Sent 24 Apr 2026, 3:10:08 UTC
Report deadline 29 Apr 2026, 3:10:08 UTC
Received 24 Apr 2026, 18:37:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 580989
Run time 4 hours 10 min 20 sec
CPU time 4 hours 10 min 20 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,243.21 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 742.24 MB
Peak swap size 12.95 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:32:16 (7976): wrapper (7.9.26016): starting
16:32:16 (7976): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
16:32:17 (7976): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:32:17 (7976): 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\2\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\2\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
20:36:45 (7976): C:/Windows/system32/cmd.exe exited; CPU time 15020.359375
20:36:45 (7976): 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: 227899791 bytes.
Dumping objects ->
{3835250} normal block at 0x0000022333B312C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x0000022333B30FB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x0000022333B30C30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835217} normal block at 0x0000022333B30AE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x0000022333B31090, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835175} normal block at 0x0000022333C0D000, 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) : {3835162} normal block at 0x0000022331F27590, 8 bytes long.
 Data: <  &#180;3#   > 00 00 B4 33 23 02 00 00 
{3833957} normal block at 0x0000022331F27540, 8 bytes long.
 Data: < $&#192;3#   > 90 24 C0 33 23 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000022331F32E90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022331F1AE30, 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 0x0000022331F34100, 16 bytes long.
 Data: <&#184;Q&#243;1#           > B8 51 F3 31 23 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022331F340B0, 16 bytes long.
 Data: < Q&#243;1#           > 90 51 F3 31 23 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022331F2DDD0, 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 0x0000022331F34510, 16 bytes long.
 Data: <hQ&#243;1#           > 68 51 F3 31 23 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022331F34B00, 16 bytes long.
 Data: <@Q&#243;1#           > 40 51 F3 31 23 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022331F34060, 16 bytes long.
 Data: < Q&#243;1#           > 18 51 F3 31 23 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022331F34A60, 16 bytes long.
 Data: <&#240;P&#243;1#           > F0 50 F3 31 23 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022331F2C2E0, 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 0x0000022331F34920, 16 bytes long.
 Data: <h=&#243;1#           > 68 3D F3 31 23 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022331F2E670, 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 0x0000022331F34010, 16 bytes long.
 Data: <@=&#243;1#           > 40 3D F3 31 23 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022331F33FC0, 16 bytes long.
 Data: < =&#243;1#           > 18 3D F3 31 23 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022331F34E20, 16 bytes long.
 Data: <&#240;<&#243;1#           > F0 3C F3 31 23 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022331F34DD0, 16 bytes long.
 Data: <&#200;<&#243;1#           > C8 3C F3 31 23 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022331F34830, 16 bytes long.
 Data: <&#160;<&#243;1#           > A0 3C F3 31 23 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022331F34150, 16 bytes long.
 Data: <x<&#243;1#           > 78 3C F3 31 23 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022331F2DE30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000022331F34600, 16 bytes long.
 Data: <P<&#243;1#           > 50 3C F3 31 23 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022331F33C50, 320 bytes long.
 Data: < F&#243;1#   0&#222;&#242;1#   > 00 46 F3 31 23 02 00 00 30 DE F2 31 23 02 00 00 
{274} normal block at 0x0000022331F34290, 16 bytes long.
 Data: <&#208;P&#243;1#           > D0 50 F3 31 23 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022331F349C0, 16 bytes long.
 Data: <&#168;P&#243;1#           > A8 50 F3 31 23 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022331F2DCB0, 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 0x0000022331F347E0, 16 bytes long.
 Data: < P&#243;1#           > 80 50 F3 31 23 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022331F2DAD0, 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 0x0000022331F34A10, 16 bytes long.
 Data: <&#200;O&#243;1#           > C8 4F F3 31 23 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022331F33F70, 16 bytes long.
 Data: <&#160;O&#243;1#           > A0 4F F3 31 23 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022331F33F20, 16 bytes long.
 Data: <xO&#243;1#           > 78 4F F3 31 23 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022331F34740, 16 bytes long.
 Data: <PO&#243;1#           > 50 4F F3 31 23 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022331F34880, 16 bytes long.
 Data: <(O&#243;1#           > 28 4F F3 31 23 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022331F344C0, 16 bytes long.
 Data: < O&#243;1#           > 00 4F F3 31 23 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022331F34D80, 16 bytes long.
 Data: <p&#194;&#242;1#           > 70 C2 F2 31 23 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022331F2C270, 40 bytes long.
 Data: < M&#243;1#    &#208;&#192;3#   > 80 4D F3 31 23 02 00 00 00 D0 C0 33 23 02 00 00 
{260} normal block at 0x0000022331F34C40, 16 bytes long.
 Data: <&#224;N&#243;1#           > E0 4E F3 31 23 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022331F34CE0, 16 bytes long.
 Data: <&#184;N&#243;1#           > B8 4E F3 31 23 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022331F2D8F0, 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 0x0000022331F34AB0, 16 bytes long.
 Data: < N&#243;1#           > 90 4E F3 31 23 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000022331F34E90, 992 bytes long.
 Data: <&#176;J&#243;1#   &#240;&#216;&#242;1#   > B0 4A F3 31 23 02 00 00 F0 D8 F2 31 23 02 00 00 
{92} normal block at 0x0000022331F2E610, 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 0x0000022331F274F0, 16 bytes long.
 Data: < &#194;&#242;1#           > 00 C2 F2 31 23 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000022331F2C200, 40 bytes long.
 Data: <&#240;t&#242;1#    &#230;&#242;1#   > F0 74 F2 31 23 02 00 00 10 E6 F2 31 23 02 00 00 
{69} normal block at 0x0000022331F27900, 16 bytes long.
 Data: < &#234; &#187;&#246;           > 80 EA 0A BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022331F272C0, 16 bytes long.
 Data: <@&#233; &#187;&#246;           > 40 E9 0A BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022331F27E50, 16 bytes long.
 Data: <&#248;W &#187;&#246;           > F8 57 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022331F279A0, 16 bytes long.
 Data: <&#216;W &#187;&#246;           > D8 57 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022331F28080, 16 bytes long.
 Data: <P  &#187;&#246;           > 50 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022331F278B0, 16 bytes long.
 Data: <0  &#187;&#246;           > 30 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022331F27950, 16 bytes long.
 Data: <&#224;  &#187;&#246;           > E0 02 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022331F280D0, 16 bytes long.
 Data: <   &#187;&#246;           > 10 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022331F27E00, 16 bytes long.
 Data: <p  &#187;&#246;           > 70 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022331F27720, 16 bytes long.
 Data: < &#192; &#187;&#246;           > 18 C0 05 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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