Task 38618153

Name p38_2_A05_A33_r0_3-QUICO_ATM_OpenFF_NAGL_p38_2-2-6-RND3854_0
Workunit 31569697
Created 18 Apr 2026, 10:26:18 UTC
Sent 18 Apr 2026, 10:26:25 UTC
Report deadline 23 Apr 2026, 10:26:25 UTC
Received 18 Apr 2026, 23:00:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 586435
Run time 8 hours 38 min 3 sec
CPU time 8 hours 23 min 13 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,807.04 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 660.75 MB
Peak swap size 5.21 GB
Peak disk usage 4.14 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
00:28:33 (9576): wrapper (7.9.26016): starting
00:28:33 (9576): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A33_0.pdb
QB_A05_A33_0.xml
QB_A05_A33.inpcrd
QB_A05_A33_input.yaml
QB_A05_A33.pdb
QB_A05_A33.prmtop
QB_A05_A33_sys.xml
run.bat
run.sh
00:28:56 (9576): Library/usr/bin/tar.exe exited; CPU time 0.093750
00:28:56 (9576): 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 'D:\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 'D:\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
08:56:22 (9576): C:/Windows/system32/cmd.exe exited; CPU time 30193.468750
08:56:22 (9576): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 414568299 bytes.
Dumping objects ->
{3835262} normal block at 0x0000020D5EEC09E0, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835251} normal block at 0x0000020D5EEC0970, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x0000020D5EEC0350, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835229} normal block at 0x0000020D5EEC0820, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x0000020D5EEC0580, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835187} normal block at 0x0000020D60AAB9C0, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835176} normal block at 0x0000020D60A22940, 140 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) : {3835173} normal block at 0x0000020D5EEB63D0, 8 bytes long.
 Data: <  &#132;`    > 00 00 84 60 0D 02 00 00 
{3834553} normal block at 0x0000020D60A22A10, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x0000020D5EEB6560, 8 bytes long.
 Data: <&#240;X&#163;`    > F0 58 A3 60 0D 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000020D5EEBF4D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020D5EEA5A60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000020D5EEC0BE0, 16 bytes long.
 Data: < 3&#236;^            > 98 33 EC 5E 0D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020D5EEC0CD0, 16 bytes long.
 Data: <p3&#236;^            > 70 33 EC 5E 0D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020D5EEBC9A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000020D5EEC1090, 16 bytes long.
 Data: <H3&#236;^            > 48 33 EC 5E 0D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020D5EEC0AF0, 16 bytes long.
 Data: < 3&#236;^            > 20 33 EC 5E 0D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020D5EEC19A0, 16 bytes long.
 Data: <&#248;2&#236;^            > F8 32 EC 5E 0D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020D5EEC0FF0, 16 bytes long.
 Data: <&#208;2&#236;^            > D0 32 EC 5E 0D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020D5EEC0890, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000020D5EEC1130, 16 bytes long.
 Data: <&#248;Y&#234;^            > F8 59 EA 5E 0D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020D5EEBC880, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000020D5EEC1950, 16 bytes long.
 Data: <&#208;Y&#234;^            > D0 59 EA 5E 0D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020D5EEC19F0, 16 bytes long.
 Data: <&#168;Y&#234;^            > A8 59 EA 5E 0D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020D5EEC1630, 16 bytes long.
 Data: < Y&#234;^            > 80 59 EA 5E 0D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020D5EEC14A0, 16 bytes long.
 Data: <XY&#234;^            > 58 59 EA 5E 0D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020D5EEC10E0, 16 bytes long.
 Data: <0Y&#234;^            > 30 59 EA 5E 0D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020D5EEC0FA0, 16 bytes long.
 Data: < Y&#234;^            > 08 59 EA 5E 0D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020D5EEBC6A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000020D5EEC1900, 16 bytes long.
 Data: <&#224;X&#234;^            > E0 58 EA 5E 0D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020D5EEA58E0, 320 bytes long.
 Data: <  &#236;^    &#160;&#198;&#235;^    > 00 19 EC 5E 0D 02 00 00 A0 C6 EB 5E 0D 02 00 00 
{269} normal block at 0x0000020D5EEC1450, 16 bytes long.
 Data: <&#176;2&#236;^            > B0 32 EC 5E 0D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020D5EEC1720, 16 bytes long.
 Data: < 2&#236;^            > 88 32 EC 5E 0D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020D5EEBCFA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000020D5EEC0F50, 16 bytes long.
 Data: <`2&#236;^            > 60 32 EC 5E 0D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020D5EEBCDC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000020D5EEC1360, 16 bytes long.
 Data: <&#168;1&#236;^            > A8 31 EC 5E 0D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020D5EEC1540, 16 bytes long.
 Data: < 1&#236;^            > 80 31 EC 5E 0D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020D5EEC12C0, 16 bytes long.
 Data: <X1&#236;^            > 58 31 EC 5E 0D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020D5EEC0E10, 16 bytes long.
 Data: <01&#236;^            > 30 31 EC 5E 0D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020D5EEC17C0, 16 bytes long.
 Data: < 1&#236;^            > 08 31 EC 5E 0D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020D5EEC0D70, 16 bytes long.
 Data: <&#224;0&#236;^            > E0 30 EC 5E 0D 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020D5EEC1400, 16 bytes long.
 Data: <&#224; &#236;^            > E0 02 EC 5E 0D 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000020D5EEC02E0, 40 bytes long.
 Data: <  &#236;^    &#192;&#185;&#170;`    > 00 14 EC 5E 0D 02 00 00 C0 B9 AA 60 0D 02 00 00 
{255} normal block at 0x0000020D5EEC18B0, 16 bytes long.
 Data: <&#192;0&#236;^            > C0 30 EC 5E 0D 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000020D5EEC16D0, 16 bytes long.
 Data: < 0&#236;^            > 98 30 EC 5E 0D 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000020D5EEBCB20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000020D5EEC1860, 16 bytes long.
 Data: <p0&#236;^            > 70 30 EC 5E 0D 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000020D5EEC3070, 992 bytes long.
 Data: <` &#236;^     &#203;&#235;^    > 60 18 EC 5E 0D 02 00 00 20 CB EB 5E 0D 02 00 00 
{87} normal block at 0x0000020D5EEBC640, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000020D5EEB6DD0, 16 bytes long.
 Data: <&#240; &#236;^            > F0 05 EC 5E 0D 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000020D5EEC05F0, 40 bytes long.
 Data: <&#208;m&#235;^    @&#198;&#235;^    > D0 6D EB 5E 0D 02 00 00 40 C6 EB 5E 0D 02 00 00 
{64} normal block at 0x0000020D5EEB67E0, 16 bytes long.
 Data: < &#234;t*&#247;           > 80 EA 74 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020D5EEB6470, 16 bytes long.
 Data: <@&#233;t*&#247;           > 40 E9 74 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020D5EEB6790, 16 bytes long.
 Data: <&#248;Wq*&#247;           > F8 57 71 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020D5EEB6510, 16 bytes long.
 Data: <&#216;Wq*&#247;           > D8 57 71 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020D5EEB6CE0, 16 bytes long.
 Data: <P q*&#247;           > 50 04 71 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000020D5EEB70F0, 16 bytes long.
 Data: <0 q*&#247;           > 30 04 71 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000020D5EEB6C90, 16 bytes long.
 Data: <&#224; q*&#247;           > E0 02 71 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000020D5EEB6380, 16 bytes long.
 Data: <  q*&#247;           > 10 04 71 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000020D5EEB6330, 16 bytes long.
 Data: <p q*&#247;           > 70 04 71 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000020D5EEB6420, 16 bytes long.
 Data: < &#192;o*&#247;           > 18 C0 6F 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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