Task 38600720

Name BACE_A01_A05_r0_2-QUICO_ATM_GAFF2_NAGL_BACE-4-6-RND3859_1
Workunit 31555392
Created 9 Apr 2026, 6:27:43 UTC
Sent 9 Apr 2026, 6:27:47 UTC
Report deadline 14 Apr 2026, 6:27:47 UTC
Received 9 Apr 2026, 18:16:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 198644
Run time 7 hours 17 min 17 sec
CPU time 7 hours 17 min 17 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,610.77 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 657.22 MB
Peak swap size 12.88 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
04:08:54 (6568): wrapper (7.9.26016): starting
04:08:54 (6568): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A05_0.pdb
QB_A01_A05_0.xml
QB_A01_A05.inpcrd
QB_A01_A05_input.yaml
QB_A01_A05.pdb
QB_A01_A05.prmtop
QB_A01_A05_sys.xml
run.bat
run.sh
04:08:55 (6568): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:08:55 (6568): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
11:15:51 (6568): C:/Windows/system32/cmd.exe exited; CPU time 26237.515625
11:15:51 (6568): 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: 289032423 bytes.
Dumping objects ->
{3835314} normal block at 0x000001F9D51448D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835303} normal block at 0x000001F9D5144E80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835292} normal block at 0x000001F9D5144E10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835281} normal block at 0x000001F9D5144A20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835270} normal block at 0x000001F9D5144DA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835239} normal block at 0x000001F9D6F34EF0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x000001F9D6F4E310, 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) : {3835225} normal block at 0x000001F9D513D130, 8 bytes long.
 Data: <  u&#213;&#249;   > 00 00 75 D5 F9 01 00 00 
{3834574} normal block at 0x000001F9D6F4E940, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001F9D513DF90, 8 bytes long.
 Data: < &#215; &#213;&#249;   > 10 D7 12 D5 F9 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001F9D5131290, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F9D51318A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001F9D5146390, 16 bytes long.
 Data: <&#200;g &#213;&#249;           > C8 67 14 D5 F9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F9D5146110, 16 bytes long.
 Data: <&#160;g &#213;&#249;           > A0 67 14 D5 F9 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F9D51418B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001F9D51458F0, 16 bytes long.
 Data: <xg &#213;&#249;           > 78 67 14 D5 F9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F9D5145D00, 16 bytes long.
 Data: <Pg &#213;&#249;           > 50 67 14 D5 F9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F9D51459E0, 16 bytes long.
 Data: <(g &#213;&#249;           > 28 67 14 D5 F9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F9D5145E40, 16 bytes long.
 Data: < g &#213;&#249;           > 00 67 14 D5 F9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F9D5144F60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001F9D51460C0, 16 bytes long.
 Data: <X  &#213;&#249;           > 58 07 13 D5 F9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F9D5141850, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001F9D5145850, 16 bytes long.
 Data: <0  &#213;&#249;           > 30 07 13 D5 F9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F9D5145CB0, 16 bytes long.
 Data: <   &#213;&#249;           > 08 07 13 D5 F9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F9D5145800, 16 bytes long.
 Data: <&#224;  &#213;&#249;           > E0 06 13 D5 F9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F9D5146070, 16 bytes long.
 Data: <&#184;  &#213;&#249;           > B8 06 13 D5 F9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F9D5145FD0, 16 bytes long.
 Data: <   &#213;&#249;           > 90 06 13 D5 F9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F9D5145710, 16 bytes long.
 Data: <h  &#213;&#249;           > 68 06 13 D5 F9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F9D51414F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001F9D5145DF0, 16 bytes long.
 Data: <@  &#213;&#249;           > 40 06 13 D5 F9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F9D5130640, 320 bytes long.
 Data: <&#240;] &#213;&#249;   &#240;  &#213;&#249;   > F0 5D 14 D5 F9 01 00 00 F0 14 14 D5 F9 01 00 00 
{274} normal block at 0x000001F9D5145C60, 16 bytes long.
 Data: <&#224;f &#213;&#249;           > E0 66 14 D5 F9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F9D51463E0, 16 bytes long.
 Data: <&#184;f &#213;&#249;           > B8 66 14 D5 F9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F9D5141670, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001F9D51462A0, 16 bytes long.
 Data: < f &#213;&#249;           > 90 66 14 D5 F9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F9D51417F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001F9D51458A0, 16 bytes long.
 Data: <&#216;e &#213;&#249;           > D8 65 14 D5 F9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F9D51457B0, 16 bytes long.
 Data: <&#176;e &#213;&#249;           > B0 65 14 D5 F9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F9D5146340, 16 bytes long.
 Data: < e &#213;&#249;           > 88 65 14 D5 F9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F9D5145C10, 16 bytes long.
 Data: <`e &#213;&#249;           > 60 65 14 D5 F9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F9D5145AD0, 16 bytes long.
 Data: <8e &#213;&#249;           > 38 65 14 D5 F9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F9D5146250, 16 bytes long.
 Data: < e &#213;&#249;           > 10 65 14 D5 F9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F9D5145BC0, 16 bytes long.
 Data: <&#224;K &#213;&#249;           > E0 4B 14 D5 F9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F9D5144BE0, 40 bytes long.
 Data: <&#192;[ &#213;&#249;   &#240;N&#243;&#214;&#249;   > C0 5B 14 D5 F9 01 00 00 F0 4E F3 D6 F9 01 00 00 
{260} normal block at 0x000001F9D5145A80, 16 bytes long.
 Data: <&#240;d &#213;&#249;           > F0 64 14 D5 F9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F9D5145990, 16 bytes long.
 Data: <&#200;d &#213;&#249;           > C8 64 14 D5 F9 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F9D5141730, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001F9D5145DA0, 16 bytes long.
 Data: <&#160;d &#213;&#249;           > A0 64 14 D5 F9 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001F9D51464A0, 992 bytes long.
 Data: <&#160;] &#213;&#249;   0  &#213;&#249;   > A0 5D 14 D5 F9 01 00 00 30 17 14 D5 F9 01 00 00 
{92} normal block at 0x000001F9D51413D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001F9D513D0E0, 16 bytes long.
 Data: <&#176;  &#213;&#249;           > B0 08 14 D5 F9 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001F9D51408B0, 40 bytes long.
 Data: <&#224;&#208; &#213;&#249;   &#208;  &#213;&#249;   > E0 D0 13 D5 F9 01 00 00 D0 13 14 D5 F9 01 00 00 
{69} normal block at 0x000001F9D513DEA0, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 12 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F9D513DA90, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 12 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F9D513D1D0, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 0F 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F9D513DCC0, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 0F 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F9D513DE50, 16 bytes long.
 Data: <P   &#246;           > 50 04 0F 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F9D513D270, 16 bytes long.
 Data: <0   &#246;           > 30 04 0F 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F9D513DBD0, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 0F 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F9D513D180, 16 bytes long.
 Data: <    &#246;           > 10 04 0F 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F9D513DDB0, 16 bytes long.
 Data: <p   &#246;           > 70 04 0F 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F9D513D630, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 0D 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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