Task 38644860

Name BACE_A16_A01_r0_1-QUICO_ATM_OpenFF23_NAGL_BACE-1-6-RND1788_2
Workunit 31586247
Created 10 May 2026, 6:12:32 UTC
Sent 10 May 2026, 6:12:35 UTC
Report deadline 15 May 2026, 6:12:35 UTC
Received 10 May 2026, 9:49:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651346
Run time 3 hours 20 min 30 sec
CPU time 2 hours 51 min 46 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,331.45 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 608.36 MB
Peak swap size 12.84 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
01:13:30 (10000): wrapper (7.9.26016): starting
01:13:30 (10000): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A01_0.pdb
QB_A16_A01_0.xml
QB_A16_A01.inpcrd
QB_A16_A01_input.yaml
QB_A16_A01.pdb
QB_A16_A01.prmtop
QB_A16_A01_sys.xml
run.bat
run.sh
01:13:31 (10000): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:13:31 (10000): 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
04:33:27 (10000): C:/Windows/system32/cmd.exe exited; CPU time 10306.484375
04:33:27 (10000): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 140047843 bytes.
Dumping objects ->
{3835565} normal block at 0x0000015C261D0C30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835554} normal block at 0x0000015C261D0D10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835543} normal block at 0x0000015C261D0840, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835532} normal block at 0x0000015C261D0DF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835521} normal block at 0x0000015C261D0A00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835490} normal block at 0x0000015C262C5490, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835479} normal block at 0x0000015C2446D930, 235 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) : {3835476} normal block at 0x0000015C2447F310, 8 bytes long.
 Data: <  &#154;$\   > 00 00 9A 24 5C 01 00 00 
{3834699} normal block at 0x0000015C2446D800, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x0000015C2447F2C0, 8 bytes long.
 Data: <&#176;&#229; &\   > B0 E5 1D 26 5C 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000015C244711D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000015C2446E850, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x0000015C24485D90, 16 bytes long.
 Data: <&#200; H$\           > C8 15 48 24 5C 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000015C244861A0, 16 bytes long.
 Data: <&#160; H$\           > A0 15 48 24 5C 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000015C24482700, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x0000015C244860B0, 16 bytes long.
 Data: <x H$\           > 78 15 48 24 5C 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000015C24486420, 16 bytes long.
 Data: <P H$\           > 50 15 48 24 5C 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000015C24486880, 16 bytes long.
 Data: <( H$\           > 28 15 48 24 5C 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000015C24486510, 16 bytes long.
 Data: <  H$\           > 00 15 48 24 5C 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000015C2446C340, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x0000015C24486970, 16 bytes long.
 Data: <h&#253;F$\           > 68 FD 46 24 5C 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000015C24481E60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x0000015C24486060, 16 bytes long.
 Data: <@&#253;F$\           > 40 FD 46 24 5C 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000015C24486330, 16 bytes long.
 Data: < &#253;F$\           > 18 FD 46 24 5C 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000015C24486380, 16 bytes long.
 Data: <&#240;&#252;F$\           > F0 FC 46 24 5C 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000015C24485F20, 16 bytes long.
 Data: <&#200;&#252;F$\           > C8 FC 46 24 5C 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000015C244866F0, 16 bytes long.
 Data: <&#160;&#252;F$\           > A0 FC 46 24 5C 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000015C24485F70, 16 bytes long.
 Data: <x&#252;F$\           > 78 FC 46 24 5C 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000015C24481E00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x0000015C24486100, 16 bytes long.
 Data: <P&#252;F$\           > 50 FC 46 24 5C 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000015C2446FC50, 320 bytes long.
 Data: < aH$\     H$\   > 00 61 48 24 5C 01 00 00 00 1E 48 24 5C 01 00 00 
{271} normal block at 0x0000015C24485ED0, 16 bytes long.
 Data: <&#224; H$\           > E0 14 48 24 5C 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000015C24485FC0, 16 bytes long.
 Data: <&#184; H$\           > B8 14 48 24 5C 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000015C24482100, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x0000015C24486790, 16 bytes long.
 Data: <  H$\           > 90 14 48 24 5C 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000015C244820A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x0000015C244864C0, 16 bytes long.
 Data: <&#216; H$\           > D8 13 48 24 5C 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000015C24486650, 16 bytes long.
 Data: <&#176; H$\           > B0 13 48 24 5C 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000015C244866A0, 16 bytes long.
 Data: <  H$\           > 88 13 48 24 5C 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000015C24486B50, 16 bytes long.
 Data: <` H$\           > 60 13 48 24 5C 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000015C24486010, 16 bytes long.
 Data: <8 H$\           > 38 13 48 24 5C 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000015C24486150, 16 bytes long.
 Data: <  H$\           > 10 13 48 24 5C 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000015C24486830, 16 bytes long.
 Data: <&#176;&#195;F$\           > B0 C3 46 24 5C 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000015C2446C3B0, 40 bytes long.
 Data: <0hH$\    T,&\   > 30 68 48 24 5C 01 00 00 90 54 2C 26 5C 01 00 00 
{257} normal block at 0x0000015C24486470, 16 bytes long.
 Data: <&#240; H$\           > F0 12 48 24 5C 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000015C24486BF0, 16 bytes long.
 Data: <&#200; H$\           > C8 12 48 24 5C 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000015C24482A60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x0000015C244861F0, 16 bytes long.
 Data: <&#160; H$\           > A0 12 48 24 5C 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000015C244812A0, 992 bytes long.
 Data: <&#240;aH$\   `*H$\   > F0 61 48 24 5C 01 00 00 60 2A 48 24 5C 01 00 00 
{89} normal block at 0x0000015C244823A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x0000015C2447E9B0, 16 bytes long.
 Data: <`&#213;F$\           > 60 D5 46 24 5C 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000015C2446D560, 40 bytes long.
 Data: <&#176;&#233;G$\   &#160;#H$\   > B0 E9 47 24 5C 01 00 00 A0 23 48 24 5C 01 00 00 
{66} normal block at 0x0000015C2447F630, 16 bytes long.
 Data: < &#234;&#160;&#210;&#247;           > 80 EA A0 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000015C2447F270, 16 bytes long.
 Data: <@&#233;&#160;&#210;&#247;           > 40 E9 A0 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000015C2447EAA0, 16 bytes long.
 Data: <&#248;W &#210;&#247;           > F8 57 9D D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000015C2447E910, 16 bytes long.
 Data: <&#216;W &#210;&#247;           > D8 57 9D D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000015C2447EFF0, 16 bytes long.
 Data: <P  &#210;&#247;           > 50 04 9D D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000015C2447EB40, 16 bytes long.
 Data: <0  &#210;&#247;           > 30 04 9D D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000015C2447F3B0, 16 bytes long.
 Data: <&#224;  &#210;&#247;           > E0 02 9D D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000015C2447EE10, 16 bytes long.
 Data: <   &#210;&#247;           > 10 04 9D D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000015C2447F090, 16 bytes long.
 Data: <p  &#210;&#247;           > 70 04 9D D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000015C2447F0E0, 16 bytes long.
 Data: < &#192;&#155;&#210;&#247;           > 18 C0 9B D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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