Task 38641686

Name BACE_A04_A35_r0_1-QUICO_ATM_OpenFF23_NAGL_BACE-4-6-RND8887_0
Workunit 31588816
Created 3 May 2026, 3:11:19 UTC
Sent 3 May 2026, 3:11:22 UTC
Report deadline 8 May 2026, 3:11:22 UTC
Received 3 May 2026, 13:44:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652185
Run time 2 hours 25 min 11 sec
CPU time 2 hours 23 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,756.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 655.33 MB
Peak swap size 6.87 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
13:19:14 (4520): wrapper (7.9.26016): starting
13:19:14 (4520): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A35_0.pdb
QB_A04_A35_0.xml
QB_A04_A35.inpcrd
QB_A04_A35_input.yaml
QB_A04_A35.pdb
QB_A04_A35.prmtop
QB_A04_A35_sys.xml
run.bat
run.sh
13:19:15 (4520): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:19:15 (4520): 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\1\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\1\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
15:43:47 (4520): C:/Windows/system32/cmd.exe exited; CPU time 8627.437500
15:43:47 (4520): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 124553363 bytes.
Dumping objects ->
{3835231} normal block at 0x000002A722528D60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x000002A7225295B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x000002A7225294D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835198} normal block at 0x000002A722528C80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835187} normal block at 0x000002A722528970, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835156} normal block at 0x000002A7241E5F20, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835145} normal block at 0x000002A72255D2A0, 141 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) : {3835142} normal block at 0x000002A7225003D0, 8 bytes long.
 Data: <  J"&#167;   > 00 00 4A 22 A7 02 00 00 
{3834545} normal block at 0x000002A72255D440, 141 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 0x000002A722500420, 8 bytes long.
 Data: <&#160;K$$&#167;   > A0 4B 24 24 A7 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002A7224F6780, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002A7224F7060, 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 0x000002A7225055B0, 16 bytes long.
 Data: <xeP"&#167;           > 78 65 50 22 A7 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002A722505560, 16 bytes long.
 Data: <PeP"&#167;           > 50 65 50 22 A7 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002A722500DC0, 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 0x000002A722505E70, 16 bytes long.
 Data: <(eP"&#167;           > 28 65 50 22 A7 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002A7225060A0, 16 bytes long.
 Data: < eP"&#167;           > 00 65 50 22 A7 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002A722505510, 16 bytes long.
 Data: <&#216;dP"&#167;           > D8 64 50 22 A7 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002A722505740, 16 bytes long.
 Data: <&#176;dP"&#167;           > B0 64 50 22 A7 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002A722503640, 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 0x000002A722505B00, 16 bytes long.
 Data: <&#184;&#252;N"&#167;           > B8 FC 4E 22 A7 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002A722501240, 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 0x000002A7225052E0, 16 bytes long.
 Data: < &#252;N"&#167;           > 90 FC 4E 22 A7 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002A7225053D0, 16 bytes long.
 Data: <h&#252;N"&#167;           > 68 FC 4E 22 A7 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002A722505A60, 16 bytes long.
 Data: <@&#252;N"&#167;           > 40 FC 4E 22 A7 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002A722506050, 16 bytes long.
 Data: < &#252;N"&#167;           > 18 FC 4E 22 A7 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002A722506000, 16 bytes long.
 Data: <&#240;&#251;N"&#167;           > F0 FB 4E 22 A7 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A722505B50, 16 bytes long.
 Data: <&#200;&#251;N"&#167;           > C8 FB 4E 22 A7 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002A722500EE0, 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 0x000002A7225056F0, 16 bytes long.
 Data: <&#160;&#251;N"&#167;           > A0 FB 4E 22 A7 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002A7224EFBA0, 320 bytes long.
 Data: <&#240;VP"&#167;   &#224; P"&#167;   > F0 56 50 22 A7 02 00 00 E0 0E 50 22 A7 02 00 00 
{277} normal block at 0x000002A722505290, 16 bytes long.
 Data: < dP"&#167;           > 90 64 50 22 A7 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002A722505FB0, 16 bytes long.
 Data: <hdP"&#167;           > 68 64 50 22 A7 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002A722500CA0, 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 0x000002A7225056A0, 16 bytes long.
 Data: <@dP"&#167;           > 40 64 50 22 A7 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002A722500E80, 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 0x000002A7225061E0, 16 bytes long.
 Data: < cP"&#167;           > 88 63 50 22 A7 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A722505D30, 16 bytes long.
 Data: <`cP"&#167;           > 60 63 50 22 A7 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002A722505470, 16 bytes long.
 Data: <8cP"&#167;           > 38 63 50 22 A7 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A722505C90, 16 bytes long.
 Data: < cP"&#167;           > 10 63 50 22 A7 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002A7225060F0, 16 bytes long.
 Data: <&#232;bP"&#167;           > E8 62 50 22 A7 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A7225058D0, 16 bytes long.
 Data: <&#192;bP"&#167;           > C0 62 50 22 A7 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002A722505380, 16 bytes long.
 Data: < ;P"&#167;           > 10 3B 50 22 A7 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002A722503B10, 40 bytes long.
 Data: < SP"&#167;    _ $&#167;   > 80 53 50 22 A7 02 00 00 20 5F 1E 24 A7 02 00 00 
{263} normal block at 0x000002A722505600, 16 bytes long.
 Data: <&#160;bP"&#167;           > A0 62 50 22 A7 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002A722505650, 16 bytes long.
 Data: <xbP"&#167;           > 78 62 50 22 A7 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002A722500A00, 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 0x000002A722505A10, 16 bytes long.
 Data: <PbP"&#167;           > 50 62 50 22 A7 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002A722506250, 992 bytes long.
 Data: < ZP"&#167;     P"&#167;   > 10 5A 50 22 A7 02 00 00 00 0A 50 22 A7 02 00 00 
{95} normal block at 0x000002A7225007C0, 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 0x000002A7225001F0, 16 bytes long.
 Data: < 7P"&#167;           > 20 37 50 22 A7 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002A722503720, 40 bytes long.
 Data: <&#240; P"&#167;   &#192; P"&#167;   > F0 01 50 22 A7 02 00 00 C0 07 50 22 A7 02 00 00 
{72} normal block at 0x000002A7224FFC50, 16 bytes long.
 Data: < &#234;&#244;M&#247;           > 80 EA F4 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002A722500100, 16 bytes long.
 Data: <@&#233;&#244;M&#247;           > 40 E9 F4 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002A722500240, 16 bytes long.
 Data: <&#248;W&#241;M&#247;           > F8 57 F1 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002A722500650, 16 bytes long.
 Data: <&#216;W&#241;M&#247;           > D8 57 F1 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002A7224FFCA0, 16 bytes long.
 Data: <P &#241;M&#247;           > 50 04 F1 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002A7225005B0, 16 bytes long.
 Data: <0 &#241;M&#247;           > 30 04 F1 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002A7224FFED0, 16 bytes long.
 Data: <&#224; &#241;M&#247;           > E0 02 F1 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002A7225006A0, 16 bytes long.
 Data: <  &#241;M&#247;           > 10 04 F1 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002A7224FFF70, 16 bytes long.
 Data: <p &#241;M&#247;           > 70 04 F1 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002A7224FFF20, 16 bytes long.
 Data: < &#192;&#239;M&#247;           > 18 C0 EF 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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