Task 38618925

Name p38_A03_A08_r0_1-QUICO_ATM_OpenFF_p38-1-6-RND1253_0
Workunit 31570347
Created 18 Apr 2026, 17:01:17 UTC
Sent 18 Apr 2026, 17:01:23 UTC
Report deadline 23 Apr 2026, 17:01:23 UTC
Received 20 Apr 2026, 13:34:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 491403
Run time 6 hours 27 min 42 sec
CPU time 6 hours 27 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,335.04 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 656.06 MB
Peak swap size 12.92 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:16:26 (23384): wrapper (7.9.26016): starting
09:16:26 (23384): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A08_0.pdb
QB_A03_A08_0.xml
QB_A03_A08.inpcrd
QB_A03_A08_input.yaml
QB_A03_A08.pdb
QB_A03_A08.prmtop
QB_A03_A08_sys.xml
run.bat
run.sh
09:16:27 (23384): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:16:27 (23384): 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
15:34:04 (23384): C:/Windows/system32/cmd.exe exited; CPU time 23262.140625
15:34:04 (23384): 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: 352563959 bytes.
Dumping objects ->
{3835281} normal block at 0x00000246C049B070, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835270} normal block at 0x00000246C049B540, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835259} normal block at 0x00000246C049B700, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835248} normal block at 0x00000246C049B690, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835237} normal block at 0x00000246C049AF20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835206} normal block at 0x00000246C20DF290, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835195} normal block at 0x00000246C2140570, 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) : {3835192} normal block at 0x00000246C046EB80, 8 bytes long.
 Data: <  &#133;&#192;F   > 00 00 85 C0 46 02 00 00 
{3834568} normal block at 0x00000246C2140F10, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x00000246C046F0D0, 8 bytes long.
 Data: <&#224;c &#194;F   > E0 63 1B C2 46 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000246C0463F70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000246C045F920, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x00000246C04784C0, 16 bytes long.
 Data: < 'G&#192;F           > 18 27 47 C0 46 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000246C0478010, 16 bytes long.
 Data: <&#240;&G&#192;F           > F0 26 47 C0 46 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000246C0473350, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x00000246C0477D40, 16 bytes long.
 Data: <&#200;&G&#192;F           > C8 26 47 C0 46 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000246C0477BB0, 16 bytes long.
 Data: <&#160;&G&#192;F           > A0 26 47 C0 46 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000246C0477C50, 16 bytes long.
 Data: <x&G&#192;F           > 78 26 47 C0 46 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000246C0477F70, 16 bytes long.
 Data: <P&G&#192;F           > 50 26 47 C0 46 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000246C0476250, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x00000246C0478600, 16 bytes long.
 Data: <&#216;"G&#192;F           > D8 22 47 C0 46 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000246C0473590, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x00000246C0477CF0, 16 bytes long.
 Data: <&#176;"G&#192;F           > B0 22 47 C0 46 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000246C0478060, 16 bytes long.
 Data: < "G&#192;F           > 88 22 47 C0 46 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000246C04781A0, 16 bytes long.
 Data: <`"G&#192;F           > 60 22 47 C0 46 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000246C0478330, 16 bytes long.
 Data: <8"G&#192;F           > 38 22 47 C0 46 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000246C0477B60, 16 bytes long.
 Data: < "G&#192;F           > 10 22 47 C0 46 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000246C0477A70, 16 bytes long.
 Data: <&#232;!G&#192;F           > E8 21 47 C0 46 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000246C04737D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x00000246C04782E0, 16 bytes long.
 Data: <&#192;!G&#192;F           > C0 21 47 C0 46 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000246C04721C0, 320 bytes long.
 Data: <&#224;&#130;G&#192;F   &#208;7G&#192;F   > E0 82 47 C0 46 02 00 00 D0 37 47 C0 46 02 00 00 
{277} normal block at 0x00000246C0478240, 16 bytes long.
 Data: <0&G&#192;F           > 30 26 47 C0 46 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000246C04778E0, 16 bytes long.
 Data: < &G&#192;F           > 08 26 47 C0 46 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000246C04736B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x00000246C0477A20, 16 bytes long.
 Data: <&#224;%G&#192;F           > E0 25 47 C0 46 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000246C0473830, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x00000246C0477C00, 16 bytes long.
 Data: <(%G&#192;F           > 28 25 47 C0 46 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000246C0477CA0, 16 bytes long.
 Data: < %G&#192;F           > 00 25 47 C0 46 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000246C0478790, 16 bytes long.
 Data: <&#216;$G&#192;F           > D8 24 47 C0 46 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000246C0477980, 16 bytes long.
 Data: <&#176;$G&#192;F           > B0 24 47 C0 46 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000246C0478470, 16 bytes long.
 Data: < $G&#192;F           > 88 24 47 C0 46 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000246C0477930, 16 bytes long.
 Data: <`$G&#192;F           > 60 24 47 C0 46 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000246C0477E30, 16 bytes long.
 Data: <paG&#192;F           > 70 61 47 C0 46 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000246C0476170, 40 bytes long.
 Data: <0~G&#192;F    &#242; &#194;F   > 30 7E 47 C0 46 02 00 00 90 F2 0D C2 46 02 00 00 
{263} normal block at 0x00000246C0477B10, 16 bytes long.
 Data: <@$G&#192;F           > 40 24 47 C0 46 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000246C0477E80, 16 bytes long.
 Data: < $G&#192;F           > 18 24 47 C0 46 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000246C0472E10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x00000246C0478830, 16 bytes long.
 Data: <&#240;#G&#192;F           > F0 23 47 C0 46 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000246C04723F0, 992 bytes long.
 Data: <0 G&#192;F    .G&#192;F   > 30 88 47 C0 46 02 00 00 10 2E 47 C0 46 02 00 00 
{95} normal block at 0x00000246C04735F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x00000246C046F030, 16 bytes long.
 Data: <&#160;cG&#192;F           > A0 63 47 C0 46 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000246C04763A0, 40 bytes long.
 Data: <0&#240;F&#192;F   &#240;5G&#192;F   > 30 F0 46 C0 46 02 00 00 F0 35 47 C0 46 02 00 00 
{72} normal block at 0x00000246C046EBD0, 16 bytes long.
 Data: < &#234;&#151;2&#246;           > 80 EA 97 32 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000246C046F2B0, 16 bytes long.
 Data: <@&#233;&#151;2&#246;           > 40 E9 97 32 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000246C046EC70, 16 bytes long.
 Data: <&#248;W&#148;2&#246;           > F8 57 94 32 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000246C046F3F0, 16 bytes long.
 Data: <&#216;W&#148;2&#246;           > D8 57 94 32 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000246C046F210, 16 bytes long.
 Data: <P &#148;2&#246;           > 50 04 94 32 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000246C046EB30, 16 bytes long.
 Data: <0 &#148;2&#246;           > 30 04 94 32 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000246C046EEF0, 16 bytes long.
 Data: <&#224; &#148;2&#246;           > E0 02 94 32 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000246C046F170, 16 bytes long.
 Data: <  &#148;2&#246;           > 10 04 94 32 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000246C046EAE0, 16 bytes long.
 Data: <p &#148;2&#246;           > 70 04 94 32 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000246C046F6C0, 16 bytes long.
 Data: < &#192;&#146;2&#246;           > 18 C0 92 32 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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