Task 38629681

Name p38_A04_A29_r0_4-QUICO_ATM_OpenFF_p38-5-6-RND2900_0
Workunit 31579112
Created 25 Apr 2026, 6:32:08 UTC
Sent 25 Apr 2026, 6:32:13 UTC
Report deadline 30 Apr 2026, 6:32:13 UTC
Received 25 Apr 2026, 11:41:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 615534
Run time 5 hours 8 min 7 sec
CPU time 5 hours 2 min
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,067.58 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 681.63 MB
Peak swap size 3.74 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
08:33:48 (2516): wrapper (7.9.26016): starting
08:33:48 (2516): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A29_0.pdb
QB_A04_A29_0.xml
QB_A04_A29.inpcrd
QB_A04_A29_input.yaml
QB_A04_A29.pdb
QB_A04_A29.prmtop
QB_A04_A29_sys.xml
run.bat
run.sh
08:33:49 (2516): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:33:49 (2516): 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
13:40:46 (2516): C:/Windows/system32/cmd.exe exited; CPU time 18120.578125
13:40:46 (2516): 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: 226756507 bytes.
Dumping objects ->
{3835309} normal block at 0x000002026A82CC00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x000002026A82CC70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x0000020268AE4DC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835276} normal block at 0x0000020268AE4D50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x0000020268AE4C00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835234} normal block at 0x000002026A874F40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x0000020268B49620, 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) : {3835220} normal block at 0x0000020268ADD9F0, 8 bytes long.
 Data: <  &#250;h    > 00 00 FA 68 02 02 00 00 
{3834573} normal block at 0x0000020268B49A30, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000020268ADD590, 8 bytes long.
 Data: < &#213;&#172;h    > 90 D5 AC 68 02 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000020268AD0D40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020268AD1E60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000020268AE5C30, 16 bytes long.
 Data: <&#232;g&#174;h            > E8 67 AE 68 02 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020268AE5C80, 16 bytes long.
 Data: <&#192;g&#174;h            > C0 67 AE 68 02 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020268AE11F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000020268AE6360, 16 bytes long.
 Data: < g&#174;h            > 98 67 AE 68 02 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020268AE5500, 16 bytes long.
 Data: <pg&#174;h            > 70 67 AE 68 02 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020268AE5BE0, 16 bytes long.
 Data: <Hg&#174;h            > 48 67 AE 68 02 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020268AE60E0, 16 bytes long.
 Data: < g&#174;h            > 20 67 AE 68 02 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020268AE49D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000020268AE6180, 16 bytes long.
 Data: <&#232;&#240;&#172;h            > E8 F0 AC 68 02 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020268AE1310, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000020268AE6090, 16 bytes long.
 Data: <&#192;&#240;&#172;h            > C0 F0 AC 68 02 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020268AE55F0, 16 bytes long.
 Data: < &#240;&#172;h            > 98 F0 AC 68 02 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020268AE6310, 16 bytes long.
 Data: <p&#240;&#172;h            > 70 F0 AC 68 02 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020268AE5FA0, 16 bytes long.
 Data: <H&#240;&#172;h            > 48 F0 AC 68 02 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020268AE5B40, 16 bytes long.
 Data: < &#240;&#172;h            > 20 F0 AC 68 02 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020268AE5F50, 16 bytes long.
 Data: <&#248;&#239;&#172;h            > F8 EF AC 68 02 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020268AE0710, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000020268AE5690, 16 bytes long.
 Data: <&#208;&#239;&#172;h            > D0 EF AC 68 02 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020268ACEFD0, 320 bytes long.
 Data: < V&#174;h      &#174;h    > 90 56 AE 68 02 02 00 00 10 07 AE 68 02 02 00 00 
{273} normal block at 0x0000020268AE62C0, 16 bytes long.
 Data: < g&#174;h            > 00 67 AE 68 02 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020268AE5EB0, 16 bytes long.
 Data: <&#216;f&#174;h            > D8 66 AE 68 02 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020268AE07D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000020268AE5B90, 16 bytes long.
 Data: <&#176;f&#174;h            > B0 66 AE 68 02 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020268AE13D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000020268AE5FF0, 16 bytes long.
 Data: <&#248;e&#174;h            > F8 65 AE 68 02 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020268AE6040, 16 bytes long.
 Data: <&#208;e&#174;h            > D0 65 AE 68 02 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020268AE5AF0, 16 bytes long.
 Data: <&#168;e&#174;h            > A8 65 AE 68 02 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020268AE56E0, 16 bytes long.
 Data: < e&#174;h            > 80 65 AE 68 02 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020268AE6220, 16 bytes long.
 Data: <Xe&#174;h            > 58 65 AE 68 02 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020268AE5AA0, 16 bytes long.
 Data: <0e&#174;h            > 30 65 AE 68 02 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020268AE58C0, 16 bytes long.
 Data: <pL&#174;h            > 70 4C AE 68 02 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020268AE4C70, 40 bytes long.
 Data: <&#192;X&#174;h    @O&#135;j    > C0 58 AE 68 02 02 00 00 40 4F 87 6A 02 02 00 00 
{259} normal block at 0x0000020268AE61D0, 16 bytes long.
 Data: < e&#174;h            > 10 65 AE 68 02 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020268AE55A0, 16 bytes long.
 Data: <&#232;d&#174;h            > E8 64 AE 68 02 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020268AE1370, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000020268AE6130, 16 bytes long.
 Data: <&#192;d&#174;h            > C0 64 AE 68 02 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000020268AE64C0, 992 bytes long.
 Data: <0a&#174;h    p &#174;h    > 30 61 AE 68 02 02 00 00 70 13 AE 68 02 02 00 00 
{91} normal block at 0x0000020268AE1250, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000020268ADDB80, 16 bytes long.
 Data: < &#226;&#172;h            > 20 E2 AC 68 02 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000020268ACE220, 40 bytes long.
 Data: < &#219;&#173;h    P &#174;h    > 80 DB AD 68 02 02 00 00 50 12 AE 68 02 02 00 00 
{68} normal block at 0x0000020268ADCF00, 16 bytes long.
 Data: < &#234;~5&#247;           > 80 EA 7E 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020268ADDC70, 16 bytes long.
 Data: <@&#233;~5&#247;           > 40 E9 7E 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020268ADCEB0, 16 bytes long.
 Data: <&#248;W{5&#247;           > F8 57 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020268ADD270, 16 bytes long.
 Data: <&#216;W{5&#247;           > D8 57 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020268ADD630, 16 bytes long.
 Data: <P {5&#247;           > 50 04 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020268ADD4F0, 16 bytes long.
 Data: <0 {5&#247;           > 30 04 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020268ADD540, 16 bytes long.
 Data: <&#224; {5&#247;           > E0 02 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020268ADDDB0, 16 bytes long.
 Data: <  {5&#247;           > 10 04 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020268ADD5E0, 16 bytes long.
 Data: <p {5&#247;           > 70 04 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000020268ADD9A0, 16 bytes long.
 Data: < &#192;y5&#247;           > 18 C0 79 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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