Task 38600671

Name BACE_A30_A08_r0_1-QUICO_ATM_GAFF2_NAGL_BACE-1-6-RND0414_0
Workunit 31555353
Created 9 Apr 2026, 5:55:56 UTC
Sent 9 Apr 2026, 5:56:11 UTC
Report deadline 14 Apr 2026, 5:56:11 UTC
Received 9 Apr 2026, 14:03:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 412361
Run time 8 hours 0 min 14 sec
CPU time 7 hours 19 min 33 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,184.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 605.73 MB
Peak swap size 3.66 GB
Peak disk usage 3.05 GB

Stderr output

<core_client_version>7.22.2</core_client_version>
<![CDATA[
<stderr_txt>
02:04:17 (65356): wrapper (7.9.26016): starting
02:04:17 (65356): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A08_0.pdb
QB_A30_A08_0.xml
QB_A30_A08.inpcrd
QB_A30_A08_input.yaml
QB_A30_A08.pdb
QB_A30_A08.prmtop
QB_A30_A08_sys.xml
run.bat
run.sh
02:04:19 (65356): Library/usr/bin/tar.exe exited; CPU time 0.015625
02:04:19 (65356): 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
10:02:35 (65356): C:/Windows/system32/cmd.exe exited; CPU time 26373.531250
10:02:35 (65356): called boinc_finish(0)
0 bytes in 0 Free Blocks.
428 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: 314760182 bytes.
Dumping objects ->
{3835302} normal block at 0x0000014575775580, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835291} normal block at 0x0000014575775430, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835280} normal block at 0x0000014575775B30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835269} normal block at 0x0000014575774F60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835258} normal block at 0x00000145757752E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835227} normal block at 0x0000014575716050, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x000001457573B160, 86 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) : {3835213} normal block at 0x0000014573B27800, 8 bytes long.
 Data: <  MuE   > 00 00 4D 75 45 01 00 00 
{3834569} normal block at 0x000001457573AB20, 86 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 0x0000014573B27350, 8 bytes long.
 Data: < %xuE   > 90 25 78 75 45 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000014573B320F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000014573B1B4F0, 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 0x0000014573B33E60, 16 bytes long.
 Data: <8C&#179;sE           > 38 43 B3 73 45 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000014573B33320, 16 bytes long.
 Data: < C&#179;sE           > 10 43 B3 73 45 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000014573B2D2D0, 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 0x0000014573B334B0, 16 bytes long.
 Data: <&#232;B&#179;sE           > E8 42 B3 73 45 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000014573B33A50, 16 bytes long.
 Data: <&#192;B&#179;sE           > C0 42 B3 73 45 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000014573B33730, 16 bytes long.
 Data: < B&#179;sE           > 98 42 B3 73 45 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000014573B33CD0, 16 bytes long.
 Data: <pB&#179;sE           > 70 42 B3 73 45 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000014573B2F2F0, 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 0x0000014573B335F0, 16 bytes long.
 Data: < \&#177;sE           > 18 5C B1 73 45 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000014573B2D570, 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 0x0000014573B33C80, 16 bytes long.
 Data: <&#240;[&#177;sE           > F0 5B B1 73 45 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000014573B33DC0, 16 bytes long.
 Data: <&#200;[&#177;sE           > C8 5B B1 73 45 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000014573B33C30, 16 bytes long.
 Data: <&#160;[&#177;sE           > A0 5B B1 73 45 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000014573B33A00, 16 bytes long.
 Data: <x[&#177;sE           > 78 5B B1 73 45 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000014573B332D0, 16 bytes long.
 Data: <P[&#177;sE           > 50 5B B1 73 45 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000014573B33460, 16 bytes long.
 Data: <([&#177;sE           > 28 5B B1 73 45 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000014573B2D510, 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 0x0000014573B330A0, 16 bytes long.
 Data: < [&#177;sE           > 00 5B B1 73 45 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000014573B15B00, 320 bytes long.
 Data: <&#160;0&#179;sE    &#213;&#178;sE   > A0 30 B3 73 45 01 00 00 10 D5 B2 73 45 01 00 00 
{273} normal block at 0x0000014573B33D70, 16 bytes long.
 Data: <PB&#179;sE           > 50 42 B3 73 45 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000014573B33B40, 16 bytes long.
 Data: <(B&#179;sE           > 28 42 B3 73 45 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000014573B2E170, 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 0x0000014573B33910, 16 bytes long.
 Data: < B&#179;sE           > 00 42 B3 73 45 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000014573B2D8D0, 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 0x0000014573B33280, 16 bytes long.
 Data: <HA&#179;sE           > 48 41 B3 73 45 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000014573B336E0, 16 bytes long.
 Data: < A&#179;sE           > 20 41 B3 73 45 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000014573B33410, 16 bytes long.
 Data: <&#248;@&#179;sE           > F8 40 B3 73 45 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000014573B337D0, 16 bytes long.
 Data: <&#208;@&#179;sE           > D0 40 B3 73 45 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000014573B33690, 16 bytes long.
 Data: <&#168;@&#179;sE           > A8 40 B3 73 45 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000014573B338C0, 16 bytes long.
 Data: < @&#179;sE           > 80 40 B3 73 45 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000014573B33870, 16 bytes long.
 Data: <`&#243;&#178;sE           > 60 F3 B2 73 45 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000014573B2F360, 40 bytes long.
 Data: <p8&#179;sE   P`quE   > 70 38 B3 73 45 01 00 00 50 60 71 75 45 01 00 00 
{259} normal block at 0x0000014573B335A0, 16 bytes long.
 Data: <`@&#179;sE           > 60 40 B3 73 45 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000014573B33500, 16 bytes long.
 Data: <8@&#179;sE           > 38 40 B3 73 45 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000014573B2DBD0, 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 0x0000014573B339B0, 16 bytes long.
 Data: < @&#179;sE           > 10 40 B3 73 45 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000014573B34010, 992 bytes long.
 Data: <&#176;9&#179;sE   &#208;&#219;&#178;sE   > B0 39 B3 73 45 01 00 00 D0 DB B2 73 45 01 00 00 
{91} normal block at 0x0000014573B2E1D0, 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 0x0000014573B27DF0, 16 bytes long.
 Data: < &#245;&#178;sE           > 20 F5 B2 73 45 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000014573B2F520, 40 bytes long.
 Data: <&#240;}&#178;sE   &#208;&#225;&#178;sE   > F0 7D B2 73 45 01 00 00 D0 E1 B2 73 45 01 00 00 
{68} normal block at 0x0000014573B27F30, 16 bytes long.
 Data: < &#234;&#233;&#241;&#246;           > 80 EA E9 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000014573B27710, 16 bytes long.
 Data: <@&#233;&#233;&#241;&#246;           > 40 E9 E9 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000014573B27670, 16 bytes long.
 Data: <&#248;W&#230;&#241;&#246;           > F8 57 E6 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000014573B278F0, 16 bytes long.
 Data: <&#216;W&#230;&#241;&#246;           > D8 57 E6 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000014573B27C60, 16 bytes long.
 Data: <P &#230;&#241;&#246;           > 50 04 E6 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000014573B27210, 16 bytes long.
 Data: <0 &#230;&#241;&#246;           > 30 04 E6 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000014573B272B0, 16 bytes long.
 Data: <&#224; &#230;&#241;&#246;           > E0 02 E6 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000014573B27EE0, 16 bytes long.
 Data: <  &#230;&#241;&#246;           > 10 04 E6 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000014573B274E0, 16 bytes long.
 Data: <p &#230;&#241;&#246;           > 70 04 E6 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000014573B27DA0, 16 bytes long.
 Data: < &#192;&#228;&#241;&#246;           > 18 C0 E4 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra