Task 38616499

Name p38_A24_A11_r0_1-QUICO_ATM_OpenFF_p38-5-6-RND2941_0
Workunit 31568365
Created 17 Apr 2026, 20:57:31 UTC
Sent 17 Apr 2026, 20:57:53 UTC
Report deadline 22 Apr 2026, 20:57:53 UTC
Received 18 Apr 2026, 6:24:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646098
Run time 7 hours 13 min 24 sec
CPU time 6 hours 57 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 21,610.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 740.48 MB
Peak swap size 8.48 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:11:09 (20744): wrapper (7.9.26016): starting
17:11:09 (20744): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A11_0.pdb
QB_A24_A11_0.xml
QB_A24_A11.inpcrd
QB_A24_A11_input.yaml
QB_A24_A11.pdb
QB_A24_A11.prmtop
QB_A24_A11_sys.xml
run.bat
run.sh
17:11:10 (20744): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:11:10 (20744): 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
00:22:32 (20744): C:/Windows/system32/cmd.exe exited; CPU time 25045.093750
00:22:32 (20744): 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: 534239977 bytes.
Dumping objects ->
{3835481} normal block at 0x0000018BDAD02A00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835470} normal block at 0x0000018BDAD02B50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835459} normal block at 0x0000018BDAD03100, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835448} normal block at 0x0000018BDAD03330, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835437} normal block at 0x0000018BDAD02F40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835406} normal block at 0x0000018BDAC5C7C0, 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) : {3835393} normal block at 0x0000018BD8F0E050, 8 bytes long.
 Data: <  &#236;&#216;&#139;   > 00 00 EC D8 8B 01 00 00 
{3833959} normal block at 0x0000018BD8F0DA60, 8 bytes long.
 Data: <&#208;&#218;&#239;&#216;&#139;   > D0 DA EF D8 8B 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000018BD8F012C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000018BD8F01E10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000018BD8F15770, 16 bytes long.
 Data: < g&#241;&#216;&#139;           > 88 67 F1 D8 8B 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000018BD8F16210, 16 bytes long.
 Data: <`g&#241;&#216;&#139;           > 60 67 F1 D8 8B 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018BD8F111B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000018BD8F16030, 16 bytes long.
 Data: <8g&#241;&#216;&#139;           > 38 67 F1 D8 8B 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018BD8F15720, 16 bytes long.
 Data: < g&#241;&#216;&#139;           > 10 67 F1 D8 8B 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018BD8F15E50, 16 bytes long.
 Data: <&#232;f&#241;&#216;&#139;           > E8 66 F1 D8 8B 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018BD8F16300, 16 bytes long.
 Data: <&#192;f&#241;&#216;&#139;           > C0 66 F1 D8 8B 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018BD8F10710, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000018BD8F156D0, 16 bytes long.
 Data: <H&#253;&#239;&#216;&#139;           > 48 FD EF D8 8B 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018BD8F118D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000018BD8F15680, 16 bytes long.
 Data: < &#253;&#239;&#216;&#139;           > 20 FD EF D8 8B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018BD8F159F0, 16 bytes long.
 Data: <&#248;&#252;&#239;&#216;&#139;           > F8 FC EF D8 8B 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018BD8F15A40, 16 bytes long.
 Data: <&#208;&#252;&#239;&#216;&#139;           > D0 FC EF D8 8B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018BD8F16350, 16 bytes long.
 Data: <&#168;&#252;&#239;&#216;&#139;           > A8 FC EF D8 8B 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018BD8F16170, 16 bytes long.
 Data: < &#252;&#239;&#216;&#139;           > 80 FC EF D8 8B 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018BD8F160D0, 16 bytes long.
 Data: <X&#252;&#239;&#216;&#139;           > 58 FC EF D8 8B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018BD8F113F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000018BD8F15F90, 16 bytes long.
 Data: <0&#252;&#239;&#216;&#139;           > 30 FC EF D8 8B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018BD8EFFC30, 320 bytes long.
 Data: < _&#241;&#216;&#139;   &#240; &#241;&#216;&#139;   > 90 5F F1 D8 8B 01 00 00 F0 13 F1 D8 8B 01 00 00 
{275} normal block at 0x0000018BD8F15540, 16 bytes long.
 Data: <&#160;f&#241;&#216;&#139;           > A0 66 F1 D8 8B 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018BD8F15A90, 16 bytes long.
 Data: <xf&#241;&#216;&#139;           > 78 66 F1 D8 8B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018BD8F115D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000018BD8F162B0, 16 bytes long.
 Data: <Pf&#241;&#216;&#139;           > 50 66 F1 D8 8B 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018BD8F11570, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000018BD8F15B30, 16 bytes long.
 Data: < e&#241;&#216;&#139;           > 98 65 F1 D8 8B 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018BD8F155E0, 16 bytes long.
 Data: <pe&#241;&#216;&#139;           > 70 65 F1 D8 8B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018BD8F15CC0, 16 bytes long.
 Data: <He&#241;&#216;&#139;           > 48 65 F1 D8 8B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018BD8F15F40, 16 bytes long.
 Data: < e&#241;&#216;&#139;           > 20 65 F1 D8 8B 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018BD8F15DB0, 16 bytes long.
 Data: <&#248;d&#241;&#216;&#139;           > F8 64 F1 D8 8B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018BD8F154F0, 16 bytes long.
 Data: <&#208;d&#241;&#216;&#139;           > D0 64 F1 D8 8B 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018BD8F163A0, 16 bytes long.
 Data: <&#176;	&#241;&#216;&#139;           > B0 09 F1 D8 8B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018BD8F109B0, 40 bytes long.
 Data: <&#160;c&#241;&#216;&#139;   &#192;&#199;&#197;&#218;&#139;   > A0 63 F1 D8 8B 01 00 00 C0 C7 C5 DA 8B 01 00 00 
{261} normal block at 0x0000018BD8F15FE0, 16 bytes long.
 Data: <&#176;d&#241;&#216;&#139;           > B0 64 F1 D8 8B 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018BD8F154A0, 16 bytes long.
 Data: < d&#241;&#216;&#139;           > 88 64 F1 D8 8B 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018BD8F11870, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000018BD8F157C0, 16 bytes long.
 Data: <`d&#241;&#216;&#139;           > 60 64 F1 D8 8B 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000018BD8F16460, 992 bytes long.
 Data: <&#192;W&#241;&#216;&#139;   p &#241;&#216;&#139;   > C0 57 F1 D8 8B 01 00 00 70 18 F1 D8 8B 01 00 00 
{93} normal block at 0x0000018BD8F11210, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000018BD8F0D470, 16 bytes long.
 Data: <  &#241;&#216;&#139;           > 80 07 F1 D8 8B 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000018BD8F10780, 40 bytes long.
 Data: <p&#212;&#240;&#216;&#139;     &#241;&#216;&#139;   > 70 D4 F0 D8 8B 01 00 00 10 12 F1 D8 8B 01 00 00 
{70} normal block at 0x0000018BD8F0D8D0, 16 bytes long.
 Data: < &#234; &#239;&#247;           > 80 EA 8F EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000018BD8F0D650, 16 bytes long.
 Data: <@&#233; &#239;&#247;           > 40 E9 8F EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000018BD8F0DE20, 16 bytes long.
 Data: <&#248;W&#140;&#239;&#247;           > F8 57 8C EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018BD8F0DA10, 16 bytes long.
 Data: <&#216;W&#140;&#239;&#247;           > D8 57 8C EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018BD8F0DDD0, 16 bytes long.
 Data: <P &#140;&#239;&#247;           > 50 04 8C EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018BD8F0DD80, 16 bytes long.
 Data: <0 &#140;&#239;&#247;           > 30 04 8C EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018BD8F0D560, 16 bytes long.
 Data: <&#224; &#140;&#239;&#247;           > E0 02 8C EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018BD8F0E0F0, 16 bytes long.
 Data: <  &#140;&#239;&#247;           > 10 04 8C EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000018BD8F0D600, 16 bytes long.
 Data: <p &#140;&#239;&#247;           > 70 04 8C EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000018BD8F0D880, 16 bytes long.
 Data: < &#192;&#138;&#239;&#247;           > 18 C0 8A EF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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