Task 38610540

Name p38_A23_A28_r0_5-QUICO_ATM_OpenFF_p38-2-6-RND2804_1
Workunit 31563419
Created 15 Apr 2026, 10:56:22 UTC
Sent 15 Apr 2026, 10:56:28 UTC
Report deadline 20 Apr 2026, 10:56:28 UTC
Received 15 Apr 2026, 16:14:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648207
Run time 5 hours 17 min 1 sec
CPU time 5 hours 15 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 19,476.41 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 724.62 MB
Peak swap size 6.87 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
13:57:52 (47668): wrapper (7.9.26016): starting
13:57:52 (47668): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A28_0.pdb
QB_A23_A28_0.xml
QB_A23_A28.inpcrd
QB_A23_A28_input.yaml
QB_A23_A28.pdb
QB_A23_A28.prmtop
QB_A23_A28_sys.xml
run.bat
run.sh
13:57:54 (47668): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:57:54 (47668): 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
19:13:42 (47668): C:/Windows/system32/cmd.exe exited; CPU time 18907.625000
19:13:42 (47668): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 440069309 bytes.
Dumping objects ->
{3835313} normal block at 0x000001A3C3A15920, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835302} normal block at 0x000001A3C3A15610, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835291} normal block at 0x000001A3C3A158B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835280} normal block at 0x000001A3C1DD53A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835269} normal block at 0x000001A3C1DD59C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835238} normal block at 0x000001A3C39BBD50, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835227} normal block at 0x000001A3C39CFA70, 102 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) : {3835224} normal block at 0x000001A3C1DCB5C0, 8 bytes long.
 Data: <  &#217;&#193;&#163;   > 00 00 D9 C1 A3 01 00 00 
{3834592} normal block at 0x000001A3C39CFD30, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833978} normal block at 0x000001A3C1DCBBB0, 8 bytes long.
 Data: < &#218;&#219;&#193;&#163;   > 20 DA DB C1 A3 01 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001A3C1DC0C50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001A3C1DC1E10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x000001A3C1DD65A0, 16 bytes long.
 Data: < r&#221;&#193;&#163;           > 98 72 DD C1 A3 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001A3C1DD6230, 16 bytes long.
 Data: <pr&#221;&#193;&#163;           > 70 72 DD C1 A3 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001A3C1DCFE30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x000001A3C1DD6370, 16 bytes long.
 Data: <Hr&#221;&#193;&#163;           > 48 72 DD C1 A3 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001A3C1DD6190, 16 bytes long.
 Data: < r&#221;&#193;&#163;           > 20 72 DD C1 A3 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001A3C1DD6AF0, 16 bytes long.
 Data: <&#248;q&#221;&#193;&#163;           > F8 71 DD C1 A3 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001A3C1DD6E60, 16 bytes long.
 Data: <&#208;q&#221;&#193;&#163;           > D0 71 DD C1 A3 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A3C1DD5A30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x000001A3C1DD6A50, 16 bytes long.
 Data: <x&#245;&#219;&#193;&#163;           > 78 F5 DB C1 A3 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A3C1DD0670, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x000001A3C1DD6AA0, 16 bytes long.
 Data: <P&#245;&#219;&#193;&#163;           > 50 F5 DB C1 A3 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A3C1DD6410, 16 bytes long.
 Data: <(&#245;&#219;&#193;&#163;           > 28 F5 DB C1 A3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A3C1DD6A00, 16 bytes long.
 Data: < &#245;&#219;&#193;&#163;           > 00 F5 DB C1 A3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A3C1DD61E0, 16 bytes long.
 Data: <&#216;&#244;&#219;&#193;&#163;           > D8 F4 DB C1 A3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A3C1DD64B0, 16 bytes long.
 Data: <&#176;&#244;&#219;&#193;&#163;           > B0 F4 DB C1 A3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A3C1DD6C80, 16 bytes long.
 Data: < &#244;&#219;&#193;&#163;           > 88 F4 DB C1 A3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A3C1DD0610, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x000001A3C1DD6550, 16 bytes long.
 Data: <`&#244;&#219;&#193;&#163;           > 60 F4 DB C1 A3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A3C1DBF460, 320 bytes long.
 Data: <Pe&#221;&#193;&#163;     &#221;&#193;&#163;   > 50 65 DD C1 A3 01 00 00 10 06 DD C1 A3 01 00 00 
{282} normal block at 0x000001A3C1DD6910, 16 bytes long.
 Data: <&#176;q&#221;&#193;&#163;           > B0 71 DD C1 A3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A3C1DD68C0, 16 bytes long.
 Data: < q&#221;&#193;&#163;           > 88 71 DD C1 A3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A3C1DD0970, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x000001A3C1DD6C30, 16 bytes long.
 Data: <`q&#221;&#193;&#163;           > 60 71 DD C1 A3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A3C1DCFD10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x000001A3C1DD6460, 16 bytes long.
 Data: <&#168;p&#221;&#193;&#163;           > A8 70 DD C1 A3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A3C1DD60A0, 16 bytes long.
 Data: < p&#221;&#193;&#163;           > 80 70 DD C1 A3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A3C1DD6870, 16 bytes long.
 Data: <Xp&#221;&#193;&#163;           > 58 70 DD C1 A3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A3C1DD60F0, 16 bytes long.
 Data: <0p&#221;&#193;&#163;           > 30 70 DD C1 A3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A3C1DD6CD0, 16 bytes long.
 Data: < p&#221;&#193;&#163;           > 08 70 DD C1 A3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A3C1DD6140, 16 bytes long.
 Data: <&#224;o&#221;&#193;&#163;           > E0 6F DD C1 A3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A3C1DD6D20, 16 bytes long.
 Data: < T&#221;&#193;&#163;           > 80 54 DD C1 A3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A3C1DD5480, 40 bytes long.
 Data: < m&#221;&#193;&#163;   P&#189;&#155;&#195;&#163;   > 20 6D DD C1 A3 01 00 00 50 BD 9B C3 A3 01 00 00 
{268} normal block at 0x000001A3C1DD6D70, 16 bytes long.
 Data: <&#192;o&#221;&#193;&#163;           > C0 6F DD C1 A3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A3C1DD6050, 16 bytes long.
 Data: < o&#221;&#193;&#163;           > 98 6F DD C1 A3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A3C1DD0130, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x000001A3C1DD6000, 16 bytes long.
 Data: <po&#221;&#193;&#163;           > 70 6F DD C1 A3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A3C1DD6F70, 992 bytes long.
 Data: < `&#221;&#193;&#163;   0 &#221;&#193;&#163;   > 00 60 DD C1 A3 01 00 00 30 01 DD C1 A3 01 00 00 
{100} normal block at 0x000001A3C1DD01F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x000001A3C1DCADA0, 16 bytes long.
 Data: < T&#221;&#193;&#163;           > 10 54 DD C1 A3 01 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x000001A3C1DD5410, 40 bytes long.
 Data: <&#160;&#173;&#220;&#193;&#163;   &#240; &#221;&#193;&#163;   > A0 AD DC C1 A3 01 00 00 F0 01 DD C1 A3 01 00 00 
{77} normal block at 0x000001A3C1DCAD50, 16 bytes long.
 Data: < &#234;Z8&#246;           > 80 EA 5A 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001A3C1DCB070, 16 bytes long.
 Data: <@&#233;Z8&#246;           > 40 E9 5A 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001A3C1DCB390, 16 bytes long.
 Data: <&#248;WW8&#246;           > F8 57 57 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001A3C1DCB020, 16 bytes long.
 Data: <&#216;WW8&#246;           > D8 57 57 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001A3C1DCB200, 16 bytes long.
 Data: <P W8&#246;           > 50 04 57 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001A3C1DCB340, 16 bytes long.
 Data: <0 W8&#246;           > 30 04 57 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001A3C1DCB1B0, 16 bytes long.
 Data: <&#224; W8&#246;           > E0 02 57 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001A3C1DCB2F0, 16 bytes long.
 Data: <  W8&#246;           > 10 04 57 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A3C1DCB8E0, 16 bytes long.
 Data: <p W8&#246;           > 70 04 57 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A3C1DCB7F0, 16 bytes long.
 Data: < &#192;U8&#246;           > 18 C0 55 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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