Task 38643363

Name BACE_A04_A35_r0_5-QUICO_ATM_OpenFF23_NAGL_BACE-4-6-RND2208_0
Workunit 31589788
Created 7 May 2026, 12:57:12 UTC
Sent 7 May 2026, 12:57:19 UTC
Report deadline 12 May 2026, 12:57:19 UTC
Received 8 May 2026, 1:56:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638240
Run time 12 hours 31 min 49 sec
CPU time 12 hours 22 min 38 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,212.57 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 652.70 MB
Peak swap size 12.76 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
06:25:14 (11652): wrapper (7.9.26016): starting
06:25:14 (11652): 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
06:25:17 (11652): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:25:17 (11652): 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
18:55:54 (11652): C:/Windows/system32/cmd.exe exited; CPU time 44558.281250
18:55:54 (11652): 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: 529808259 bytes.
Dumping objects ->
{3835310} normal block at 0x0000023A4F621CC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835299} normal block at 0x0000023A4D985E40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835288} normal block at 0x0000023A4D985DD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835277} normal block at 0x0000023A4D985D60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x0000023A4D985BA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835235} normal block at 0x0000023A4F719770, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x0000023A4F72F660, 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) : {3835221} normal block at 0x0000023A4D979FF0, 8 bytes long.
 Data: <  &#145;M:   > 00 00 91 4D 3A 02 00 00 
{3834573} normal block at 0x0000023A4F72F870, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000023A4D97A1D0, 8 bytes long.
 Data: <&#240;EwO:   > F0 45 77 4F 3A 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000023A4D9805C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000023A4D96EE90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000023A4D9862E0, 16 bytes long.
 Data: <&#168;r M:           > A8 72 98 4D 3A 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023A4D986A60, 16 bytes long.
 Data: < r M:           > 80 72 98 4D 3A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023A4D97FFB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000023A4D986100, 16 bytes long.
 Data: <Xr M:           > 58 72 98 4D 3A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023A4D986D80, 16 bytes long.
 Data: <0r M:           > 30 72 98 4D 3A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023A4D986060, 16 bytes long.
 Data: < r M:           > 08 72 98 4D 3A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023A4D986CE0, 16 bytes long.
 Data: <&#224;q M:           > E0 71 98 4D 3A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023A4D985C10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000023A4D986A10, 16 bytes long.
 Data: <x&#180;&#150;M:           > 78 B4 96 4D 3A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023A4D97F710, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000023A4D986C90, 16 bytes long.
 Data: <P&#180;&#150;M:           > 50 B4 96 4D 3A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023A4D986510, 16 bytes long.
 Data: <(&#180;&#150;M:           > 28 B4 96 4D 3A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023A4D986880, 16 bytes long.
 Data: < &#180;&#150;M:           > 00 B4 96 4D 3A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023A4D986C40, 16 bytes long.
 Data: <&#216;&#179;&#150;M:           > D8 B3 96 4D 3A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023A4D986B50, 16 bytes long.
 Data: <&#176;&#179;&#150;M:           > B0 B3 96 4D 3A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023A4D986E20, 16 bytes long.
 Data: < &#179;&#150;M:           > 88 B3 96 4D 3A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023A4D980250, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000023A4D986D30, 16 bytes long.
 Data: <`&#179;&#150;M:           > 60 B3 96 4D 3A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023A4D96B360, 320 bytes long.
 Data: <0m M:   P  M:   > 30 6D 98 4D 3A 02 00 00 50 02 98 4D 3A 02 00 00 
{275} normal block at 0x0000023A4D986290, 16 bytes long.
 Data: <&#192;q M:           > C0 71 98 4D 3A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023A4D9861F0, 16 bytes long.
 Data: < q M:           > 98 71 98 4D 3A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023A4D97F4D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000023A4D9863D0, 16 bytes long.
 Data: <pq M:           > 70 71 98 4D 3A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023A4D97FF50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000023A4D986970, 16 bytes long.
 Data: <&#184;p M:           > B8 70 98 4D 3A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023A4D986B00, 16 bytes long.
 Data: < p M:           > 90 70 98 4D 3A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023A4D986BF0, 16 bytes long.
 Data: <hp M:           > 68 70 98 4D 3A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023A4D9860B0, 16 bytes long.
 Data: <@p M:           > 40 70 98 4D 3A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023A4D985FC0, 16 bytes long.
 Data: < p M:           > 18 70 98 4D 3A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023A4D9864C0, 16 bytes long.
 Data: <&#240;o M:           > F0 6F 98 4D 3A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023A4D986F10, 16 bytes long.
 Data: <PZ M:           > 50 5A 98 4D 3A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023A4D985A50, 40 bytes long.
 Data: < o M:   p&#151;qO:   > 10 6F 98 4D 3A 02 00 00 70 97 71 4F 3A 02 00 00 
{261} normal block at 0x0000023A4D986BA0, 16 bytes long.
 Data: <&#208;o M:           > D0 6F 98 4D 3A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023A4D986330, 16 bytes long.
 Data: <&#168;o M:           > A8 6F 98 4D 3A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023A4D9802B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000023A4D986DD0, 16 bytes long.
 Data: < o M:           > 80 6F 98 4D 3A 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000023A4D986F80, 992 bytes long.
 Data: <&#208;m M:   &#176;  M:   > D0 6D 98 4D 3A 02 00 00 B0 02 98 4D 3A 02 00 00 
{93} normal block at 0x0000023A4D97FEF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000023A4D97A680, 16 bytes long.
 Data: <P&#252;&#150;M:           > 50 FC 96 4D 3A 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000023A4D96FC50, 40 bytes long.
 Data: < &#166;&#151;M:   &#240;&#254;&#151;M:   > 80 A6 97 4D 3A 02 00 00 F0 FE 97 4D 3A 02 00 00 
{70} normal block at 0x0000023A4D97A950, 16 bytes long.
 Data: < &#234;&#132; &#247;           > 80 EA 84 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000023A4D97AE00, 16 bytes long.
 Data: <@&#233;&#132; &#247;           > 40 E9 84 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023A4D97A720, 16 bytes long.
 Data: <&#248;W  &#247;           > F8 57 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023A4D97A9F0, 16 bytes long.
 Data: <&#216;W  &#247;           > D8 57 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023A4D97AD60, 16 bytes long.
 Data: <P   &#247;           > 50 04 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023A4D97A5E0, 16 bytes long.
 Data: <0   &#247;           > 30 04 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023A4D97A4F0, 16 bytes long.
 Data: <&#224;   &#247;           > E0 02 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023A4D97A540, 16 bytes long.
 Data: <    &#247;           > 10 04 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023A4D97AB80, 16 bytes long.
 Data: <p   &#247;           > 70 04 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023A4D97A8B0, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 7F 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra