Task 38615840

Name p38_2_A27_A23_r0_2-QUICO_ATM_OpenFF_NAGL_p38_2-0-6-RND2297_1
Workunit 31567900
Created 17 Apr 2026, 17:33:49 UTC
Sent 17 Apr 2026, 17:42:17 UTC
Report deadline 22 Apr 2026, 17:42:17 UTC
Received 17 Apr 2026, 21:19:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649660
Run time 3 hours 37 min 6 sec
CPU time 3 hours 43 min 11 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,671.41 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 704.89 MB
Peak swap size 8.16 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:46:25 (13408): wrapper (7.9.26016): starting
10:46:25 (13408): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A23_0.pdb
QB_A27_A23_0.xml
QB_A27_A23.inpcrd
QB_A27_A23_input.yaml
QB_A27_A23.pdb
QB_A27_A23.prmtop
QB_A27_A23_sys.xml
run.bat
run.sh
10:46:27 (13408): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:46:27 (13408): 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
14:17:48 (13408): C:/Windows/system32/cmd.exe exited; CPU time 13391.890625
14:17:48 (13408): 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: 162724249 bytes.
Dumping objects ->
{3835261} normal block at 0x0000022EF2D56BC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835250} normal block at 0x0000022EF2D56B50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x0000022EF2D56140, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835228} normal block at 0x0000022EF2D56990, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835217} normal block at 0x0000022EF2D56CA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835186} normal block at 0x0000022EF4A7C290, 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) : {3835173} normal block at 0x0000022EF2D26870, 8 bytes long.
 Data: <  &#206;&#242;.   > 00 00 CE F2 2E 02 00 00 
{3833945} normal block at 0x0000022EF2D269B0, 8 bytes long.
 Data: <@&#170;&#209;&#242;.   > 40 AA D1 F2 2E 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000022EF2D309B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022EF2D318F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000022EF2D31D10, 16 bytes long.
 Data: < >&#211;&#242;.           > 98 3E D3 F2 2E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022EF2D32490, 16 bytes long.
 Data: <p>&#211;&#242;.           > 70 3E D3 F2 2E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022EF2D2C5F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000022EF2D32030, 16 bytes long.
 Data: <H>&#211;&#242;.           > 48 3E D3 F2 2E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022EF2D328A0, 16 bytes long.
 Data: < >&#211;&#242;.           > 20 3E D3 F2 2E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022EF2D32850, 16 bytes long.
 Data: <&#248;=&#211;&#242;.           > F8 3D D3 F2 2E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022EF2D32170, 16 bytes long.
 Data: <&#208;=&#211;&#242;.           > D0 3D D3 F2 2E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022EF2D2B220, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000022EF2D31C70, 16 bytes long.
 Data: <  &#211;&#242;.           > 88 18 D3 F2 2E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022EF2D2C590, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000022EF2D32800, 16 bytes long.
 Data: <` &#211;&#242;.           > 60 18 D3 F2 2E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022EF2D323A0, 16 bytes long.
 Data: <8 &#211;&#242;.           > 38 18 D3 F2 2E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022EF2D31FE0, 16 bytes long.
 Data: <  &#211;&#242;.           > 10 18 D3 F2 2E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022EF2D31A40, 16 bytes long.
 Data: <&#232; &#211;&#242;.           > E8 17 D3 F2 2E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022EF2D31BD0, 16 bytes long.
 Data: <&#192; &#211;&#242;.           > C0 17 D3 F2 2E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022EF2D32260, 16 bytes long.
 Data: <  &#211;&#242;.           > 98 17 D3 F2 2E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022EF2D2C3B0, 32 bytes long.
 Data: <CUDA_DEVICE=2 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 32 00 50 55 
{270} normal block at 0x0000022EF2D31F90, 16 bytes long.
 Data: <p &#211;&#242;.           > 70 17 D3 F2 2E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022EF2D31770, 320 bytes long.
 Data: <  &#211;&#242;.   &#176;&#195;&#210;&#242;.   > 90 1F D3 F2 2E 02 00 00 B0 C3 D2 F2 2E 02 00 00 
{268} normal block at 0x0000022EF2D327B0, 16 bytes long.
 Data: <&#176;=&#211;&#242;.           > B0 3D D3 F2 2E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022EF2D31B80, 16 bytes long.
 Data: < =&#211;&#242;.           > 88 3D D3 F2 2E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022EF2D2CAD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000022EF2D32580, 16 bytes long.
 Data: <`=&#211;&#242;.           > 60 3D D3 F2 2E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022EF2D2C770, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000022EF2D32210, 16 bytes long.
 Data: <&#168;<&#211;&#242;.           > A8 3C D3 F2 2E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022EF2D32760, 16 bytes long.
 Data: < <&#211;&#242;.           > 80 3C D3 F2 2E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022EF2D32350, 16 bytes long.
 Data: <X<&#211;&#242;.           > 58 3C D3 F2 2E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022EF2D31EA0, 16 bytes long.
 Data: <0<&#211;&#242;.           > 30 3C D3 F2 2E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022EF2D31F40, 16 bytes long.
 Data: < <&#211;&#242;.           > 08 3C D3 F2 2E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022EF2D323F0, 16 bytes long.
 Data: <&#224;;&#211;&#242;.           > E0 3B D3 F2 2E 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000022EF2D32670, 16 bytes long.
 Data: <&#208;&#176;&#210;&#242;.           > D0 B0 D2 F2 2E 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000022EF2D2B0D0, 40 bytes long.
 Data: <p&&#211;&#242;.    &#194;&#167;&#244;.   > 70 26 D3 F2 2E 02 00 00 90 C2 A7 F4 2E 02 00 00 
{254} normal block at 0x0000022EF2D321C0, 16 bytes long.
 Data: <&#192;;&#211;&#242;.           > C0 3B D3 F2 2E 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000022EF2D32080, 16 bytes long.
 Data: < ;&#211;&#242;.           > 98 3B D3 F2 2E 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000022EF2D2CB90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000022EF2D322B0, 16 bytes long.
 Data: <p;&#211;&#242;.           > 70 3B D3 F2 2E 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000022EF2D33B70, 992 bytes long.
 Data: <&#176;"&#211;&#242;.    &#203;&#210;&#242;.   > B0 22 D3 F2 2E 02 00 00 90 CB D2 F2 2E 02 00 00 
{86} normal block at 0x0000022EF2D2C230, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000022EF2D26B90, 16 bytes long.
 Data: < &#175;&#210;&#242;.           > 10 AF D2 F2 2E 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000022EF2D2AF10, 40 bytes long.
 Data: < k&#210;&#242;.   0&#194;&#210;&#242;.   > 90 6B D2 F2 2E 02 00 00 30 C2 D2 F2 2E 02 00 00 
{63} normal block at 0x0000022EF2D26BE0, 16 bytes long.
 Data: < &#234;&#198;&#150;&#247;           > 80 EA C6 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022EF2D26960, 16 bytes long.
 Data: <@&#233;&#198;&#150;&#247;           > 40 E9 C6 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022EF2D26AA0, 16 bytes long.
 Data: <&#248;W&#195;&#150;&#247;           > F8 57 C3 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022EF2D26000, 16 bytes long.
 Data: <&#216;W&#195;&#150;&#247;           > D8 57 C3 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000022EF2D26410, 16 bytes long.
 Data: <P &#195;&#150;&#247;           > 50 04 C3 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000022EF2D26730, 16 bytes long.
 Data: <0 &#195;&#150;&#247;           > 30 04 C3 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000022EF2D26190, 16 bytes long.
 Data: <&#224; &#195;&#150;&#247;           > E0 02 C3 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000022EF2D268C0, 16 bytes long.
 Data: <  &#195;&#150;&#247;           > 10 04 C3 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000022EF2D26A50, 16 bytes long.
 Data: <p &#195;&#150;&#247;           > 70 04 C3 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000022EF2D266E0, 16 bytes long.
 Data: < &#192;&#193;&#150;&#247;           > 18 C0 C1 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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