Task 38603439

Name BACE_A32_A17_r0_5-QUICO_ATM_GAFF2_NAGL_BACE-4-6-RND6961_0
Workunit 31557705
Created 10 Apr 2026, 18:31:29 UTC
Sent 10 Apr 2026, 18:31:37 UTC
Report deadline 15 Apr 2026, 18:31:37 UTC
Received 13 Apr 2026, 7:54:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650214
Run time 6 hours 53 min 16 sec
CPU time 6 hours 26 min 2 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,772.65 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 650.25 MB
Peak swap size 11.40 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:02:45 (19436): wrapper (7.9.26016): starting
03:02:45 (19436): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A17_0.pdb
QB_A32_A17_0.xml
QB_A32_A17.inpcrd
QB_A32_A17_input.yaml
QB_A32_A17.pdb
QB_A32_A17.prmtop
QB_A32_A17_sys.xml
run.bat
run.sh
03:02:48 (19436): Library/usr/bin/tar.exe exited; CPU time 0.015625
03:02:48 (19436): 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\32\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\32\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
09:53:45 (19436): C:/Windows/system32/cmd.exe exited; CPU time 23162.015625
09:53:45 (19436): 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: 365965305 bytes.
Dumping objects ->
{3835297} normal block at 0x0000026181DF18E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835286} normal block at 0x0000026181DF1870, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x0000026181DF1720, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835264} normal block at 0x0000026181DF0FB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x0000026181DF12C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835222} normal block at 0x0000026181DCB210, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x0000026181E2DB20, 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) : {3835208} normal block at 0x00000261801B6BF0, 8 bytes long.
 Data: <    a   > 00 00 18 80 61 02 00 00 
{3834570} normal block at 0x0000026181E2D440, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x00000261801B7190, 8 bytes long.
 Data: <  &#223; a   > 20 1E DF 81 61 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x00000261801C1100, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000261801AADD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x00000261801C2500, 16 bytes long.
 Data: <87  a           > 38 37 1C 80 61 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000261801C2A50, 16 bytes long.
 Data: < 7  a           > 10 37 1C 80 61 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000261801BD190, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x00000261801C2410, 16 bytes long.
 Data: <&#232;6  a           > E8 36 1C 80 61 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000261801C23C0, 16 bytes long.
 Data: <&#192;6  a           > C0 36 1C 80 61 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000261801C2FA0, 16 bytes long.
 Data: < 6  a           > 98 36 1C 80 61 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000261801C2370, 16 bytes long.
 Data: <p6  a           > 70 36 1C 80 61 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000261801BB310, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x00000261801C2B90, 16 bytes long.
 Data: <&#248;&#194;  a           > F8 C2 1B 80 61 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000261801BCAD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x00000261801C27D0, 16 bytes long.
 Data: <&#208;&#194;  a           > D0 C2 1B 80 61 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000261801C2C80, 16 bytes long.
 Data: <&#168;&#194;  a           > A8 C2 1B 80 61 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000261801C2910, 16 bytes long.
 Data: < &#194;  a           > 80 C2 1B 80 61 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000261801C2460, 16 bytes long.
 Data: <X&#194;  a           > 58 C2 1B 80 61 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000261801C20A0, 16 bytes long.
 Data: <0&#194;  a           > 30 C2 1B 80 61 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000261801C2CD0, 16 bytes long.
 Data: < &#194;  a           > 08 C2 1B 80 61 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000261801BC650, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x00000261801C2F00, 16 bytes long.
 Data: <&#224;&#193;  a           > E0 C1 1B 80 61 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000261801BC1E0, 320 bytes long.
 Data: < /  a   P&#198;  a   > 00 2F 1C 80 61 02 00 00 50 C6 1B 80 61 02 00 00 
{269} normal block at 0x00000261801C22D0, 16 bytes long.
 Data: <P6  a           > 50 36 1C 80 61 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000261801C2E60, 16 bytes long.
 Data: <(6  a           > 28 36 1C 80 61 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000261801BC830, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x00000261801C25F0, 16 bytes long.
 Data: < 6  a           > 00 36 1C 80 61 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000261801BC9B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x00000261801C2280, 16 bytes long.
 Data: <H5  a           > 48 35 1C 80 61 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000261801C2B40, 16 bytes long.
 Data: < 5  a           > 20 35 1C 80 61 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000261801C2230, 16 bytes long.
 Data: <&#248;4  a           > F8 34 1C 80 61 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000261801C2320, 16 bytes long.
 Data: <&#208;4  a           > D0 34 1C 80 61 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000261801C2730, 16 bytes long.
 Data: <&#168;4  a           > A8 34 1C 80 61 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000261801C21E0, 16 bytes long.
 Data: < 4  a           > 80 34 1C 80 61 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000261801C2780, 16 bytes long.
 Data: <p&#183;  a           > 70 B7 1B 80 61 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000261801BB770, 40 bytes long.
 Data: < '  a    &#178;&#220; a   > 80 27 1C 80 61 02 00 00 10 B2 DC 81 61 02 00 00 
{255} normal block at 0x00000261801C26E0, 16 bytes long.
 Data: <`4  a           > 60 34 1C 80 61 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000261801C2190, 16 bytes long.
 Data: <84  a           > 38 34 1C 80 61 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000261801BCDD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x00000261801C2AA0, 16 bytes long.
 Data: < 4  a           > 10 34 1C 80 61 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000261801C3410, 992 bytes long.
 Data: <&#160;*  a   &#208;&#205;  a   > A0 2A 1C 80 61 02 00 00 D0 CD 1B 80 61 02 00 00 
{87} normal block at 0x00000261801BCEF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x00000261801B6E20, 16 bytes long.
 Data: <`&#180;  a           > 60 B4 1B 80 61 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x00000261801BB460, 40 bytes long.
 Data: < n  a   &#240;&#206;  a   > 20 6E 1B 80 61 02 00 00 F0 CE 1B 80 61 02 00 00 
{64} normal block at 0x00000261801B6BA0, 16 bytes long.
 Data: < &#234;&#149;j&#246;           > 80 EA 95 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000261801B6470, 16 bytes long.
 Data: <@&#233;&#149;j&#246;           > 40 E9 95 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000261801B6A60, 16 bytes long.
 Data: <&#248;W&#146;j&#246;           > F8 57 92 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000261801B6970, 16 bytes long.
 Data: <&#216;W&#146;j&#246;           > D8 57 92 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000261801B6380, 16 bytes long.
 Data: <P &#146;j&#246;           > 50 04 92 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000261801B6830, 16 bytes long.
 Data: <0 &#146;j&#246;           > 30 04 92 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000261801B62E0, 16 bytes long.
 Data: <&#224; &#146;j&#246;           > E0 02 92 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000261801B6740, 16 bytes long.
 Data: <  &#146;j&#246;           > 10 04 92 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000261801B6790, 16 bytes long.
 Data: <p &#146;j&#246;           > 70 04 92 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000261801B70F0, 16 bytes long.
 Data: < &#192; j&#246;           > 18 C0 90 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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