Task 38603124

Name BACE_A32_A28_r0_2-QUICO_ATM_GAFF2_NAGL_BACE-5-6-RND2595_0
Workunit 31557434
Created 10 Apr 2026, 12:33:12 UTC
Sent 10 Apr 2026, 12:33:15 UTC
Report deadline 15 Apr 2026, 12:33:15 UTC
Received 10 Apr 2026, 15:03:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650482
Run time 2 hours 26 min 36 sec
CPU time 2 hours 10 min 9 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 62,982.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 707.76 MB
Peak swap size 13.27 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
14:37:27 (6000): wrapper (7.9.26016): starting
14:37:27 (6000): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A28_0.pdb
QB_A32_A28_0.xml
QB_A32_A28.inpcrd
QB_A32_A28_input.yaml
QB_A32_A28.pdb
QB_A32_A28.prmtop
QB_A32_A28_sys.xml
run.bat
run.sh
14:37:28 (6000): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:37:28 (6000): 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\2\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\2\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
17:03:24 (6000): C:/Windows/system32/cmd.exe exited; CPU time 7809.843750
17:03:24 (6000): 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: 146064755 bytes.
Dumping objects ->
{3835629} normal block at 0x000001F73CB16390, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835618} normal block at 0x000001F73CB16550, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835607} normal block at 0x000001F73CB164E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835596} normal block at 0x000001F73CB161D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835585} normal block at 0x000001F73CB16860, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835554} normal block at 0x000001F73E875070, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835543} normal block at 0x000001F73E88E560, 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) : {3835540} normal block at 0x000001F73CB0D1B0, 8 bytes long.
 Data: <  &#240;<&#247;   > 00 00 F0 3C F7 01 00 00 
{3834716} normal block at 0x000001F73E88E2A0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001F73CB0D7F0, 8 bytes long.
 Data: < &#235;&#190;<&#247;   > 10 EB BE 3C F7 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001F73CB005F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F73CB024F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001F73CB15830, 16 bytes long.
 Data: < `&#177;<&#247;           > 18 60 B1 3C F7 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F73CB156F0, 16 bytes long.
 Data: <&#240;_&#177;<&#247;           > F0 5F B1 3C F7 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F73CB11130, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001F73CB14B60, 16 bytes long.
 Data: <&#200;_&#177;<&#247;           > C8 5F B1 3C F7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F73CB14930, 16 bytes long.
 Data: <&#160;_&#177;<&#247;           > A0 5F B1 3C F7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F73CB15010, 16 bytes long.
 Data: <x_&#177;<&#247;           > 78 5F B1 3C F7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F73CB14F70, 16 bytes long.
 Data: <P_&#177;<&#247;           > 50 5F B1 3C F7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F73CB16240, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001F73CB14B10, 16 bytes long.
 Data: <&#184;&#251;&#175;<&#247;           > B8 FB AF 3C F7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F73CB107D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001F73CB14F20, 16 bytes long.
 Data: < &#251;&#175;<&#247;           > 90 FB AF 3C F7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F73CB14AC0, 16 bytes long.
 Data: <h&#251;&#175;<&#247;           > 68 FB AF 3C F7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F73CB15880, 16 bytes long.
 Data: <@&#251;&#175;<&#247;           > 40 FB AF 3C F7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F73CB149D0, 16 bytes long.
 Data: < &#251;&#175;<&#247;           > 18 FB AF 3C F7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F73CB15560, 16 bytes long.
 Data: <&#240;&#250;&#175;<&#247;           > F0 FA AF 3C F7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F73CB14DE0, 16 bytes long.
 Data: <&#200;&#250;&#175;<&#247;           > C8 FA AF 3C F7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F73CB110D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001F73CB154C0, 16 bytes long.
 Data: <&#160;&#250;&#175;<&#247;           > A0 FA AF 3C F7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F73CAFFAA0, 320 bytes long.
 Data: <&#192;T&#177;<&#247;   &#208; &#177;<&#247;   > C0 54 B1 3C F7 01 00 00 D0 10 B1 3C F7 01 00 00 
{273} normal block at 0x000001F73CB14CA0, 16 bytes long.
 Data: <0_&#177;<&#247;           > 30 5F B1 3C F7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F73CB157E0, 16 bytes long.
 Data: < _&#177;<&#247;           > 08 5F B1 3C F7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F73CB113D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001F73CB15150, 16 bytes long.
 Data: <&#224;^&#177;<&#247;           > E0 5E B1 3C F7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F73CB10B30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001F73CB14A70, 16 bytes long.
 Data: <(^&#177;<&#247;           > 28 5E B1 3C F7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F73CB15100, 16 bytes long.
 Data: < ^&#177;<&#247;           > 00 5E B1 3C F7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F73CB156A0, 16 bytes long.
 Data: <&#216;]&#177;<&#247;           > D8 5D B1 3C F7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F73CB15790, 16 bytes long.
 Data: <&#176;]&#177;<&#247;           > B0 5D B1 3C F7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F73CB15740, 16 bytes long.
 Data: < ]&#177;<&#247;           > 88 5D B1 3C F7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F73CB15060, 16 bytes long.
 Data: <`]&#177;<&#247;           > 60 5D B1 3C F7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F73CB14E80, 16 bytes long.
 Data: < &#200;&#175;<&#247;           > 20 C8 AF 3C F7 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F73CAFC820, 40 bytes long.
 Data: < N&#177;<&#247;   pP&#135;>&#247;   > 80 4E B1 3C F7 01 00 00 70 50 87 3E F7 01 00 00 
{259} normal block at 0x000001F73CB15510, 16 bytes long.
 Data: <@]&#177;<&#247;           > 40 5D B1 3C F7 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F73CB15470, 16 bytes long.
 Data: < ]&#177;<&#247;           > 18 5D B1 3C F7 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F73CB10A70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001F73CB15420, 16 bytes long.
 Data: <&#240;\&#177;<&#247;           > F0 5C B1 3C F7 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001F73CB15CF0, 992 bytes long.
 Data: < T&#177;<&#247;   p &#177;<&#247;   > 20 54 B1 3C F7 01 00 00 70 0A B1 3C F7 01 00 00 
{91} normal block at 0x000001F73CB10710, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001F73CB0DCF0, 16 bytes long.
 Data: <p&#221;&#175;<&#247;           > 70 DD AF 3C F7 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001F73CAFDD70, 40 bytes long.
 Data: <&#240;&#220;&#176;<&#247;     &#177;<&#247;   > F0 DC B0 3C F7 01 00 00 10 07 B1 3C F7 01 00 00 
{68} normal block at 0x000001F73CB0DE30, 16 bytes long.
 Data: < &#234; K&#246;           > 80 EA 20 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F73CB0D9D0, 16 bytes long.
 Data: <@&#233; K&#246;           > 40 E9 20 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F73CB0CF80, 16 bytes long.
 Data: <&#248;W K&#246;           > F8 57 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F73CB0DB60, 16 bytes long.
 Data: <&#216;W K&#246;           > D8 57 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F73CB0D0C0, 16 bytes long.
 Data: <P  K&#246;           > 50 04 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F73CB0D980, 16 bytes long.
 Data: <0  K&#246;           > 30 04 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F73CB0D890, 16 bytes long.
 Data: <&#224;  K&#246;           > E0 02 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F73CB0D250, 16 bytes long.
 Data: <   K&#246;           > 10 04 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F73CB0DAC0, 16 bytes long.
 Data: <p  K&#246;           > 70 04 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001F73CB0D3E0, 16 bytes long.
 Data: < &#192; K&#246;           > 18 C0 1B 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra