Task 38642057

Name BACE_A04_A35_r0_4-QUICO_ATM_OpenFF23_NAGL_BACE-1-6-RND9240_2
Workunit 31584137
Created 4 May 2026, 13:27:26 UTC
Sent 4 May 2026, 13:27:31 UTC
Report deadline 9 May 2026, 13:27:31 UTC
Received 6 May 2026, 15:49:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 622440
Run time 4 hours 39 min 10 sec
CPU time 4 hours 39 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 20,672.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 622.36 MB
Peak swap size 8.28 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
15:28:51 (33996): wrapper (7.9.26016): starting
15:28:51 (33996): 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
15:28:52 (33996): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:28:52 (33996): 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
20:05:17 (33996): C:/Windows/system32/cmd.exe exited; CPU time 16750.890625
20:05:17 (33996): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 345929211 bytes.
Dumping objects ->
{3835342} normal block at 0x000002972F6089B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835331} normal block at 0x000002972F608FD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835320} normal block at 0x000002972F608E80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835309} normal block at 0x000002972F608B70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x000002972D8948C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835267} normal block at 0x000002972F616F80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835256} normal block at 0x000002972F62D5C0, 100 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) : {3835253} normal block at 0x000002972D88DF80, 8 bytes long.
 Data: <   -&#151;   > 00 00 81 2D 97 02 00 00 
{3834590} normal block at 0x000002972F62D020, 100 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000002972D88D4E0, 8 bytes long.
 Data: <P&#215;&#135;-&#151;   > 50 D7 87 2D 97 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000002972D8808C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002972D881F90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000002972D895610, 16 bytes long.
 Data: <&#184;g&#137;-&#151;           > B8 67 89 2D 97 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002972D895C00, 16 bytes long.
 Data: < g&#137;-&#151;           > 90 67 89 2D 97 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002972D8915A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000002972D895BB0, 16 bytes long.
 Data: <hg&#137;-&#151;           > 68 67 89 2D 97 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002972D895B60, 16 bytes long.
 Data: <@g&#137;-&#151;           > 40 67 89 2D 97 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002972D896240, 16 bytes long.
 Data: < g&#137;-&#151;           > 18 67 89 2D 97 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002972D895B10, 16 bytes long.
 Data: <&#240;f&#137;-&#151;           > F0 66 89 2D 97 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002972D894D90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000002972D895A20, 16 bytes long.
 Data: <   -&#151;           > 88 07 88 2D 97 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002972D8910C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000002972D8959D0, 16 bytes long.
 Data: <`  -&#151;           > 60 07 88 2D 97 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002972D895700, 16 bytes long.
 Data: <8  -&#151;           > 38 07 88 2D 97 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002972D8955C0, 16 bytes long.
 Data: <   -&#151;           > 10 07 88 2D 97 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002972D895A70, 16 bytes long.
 Data: <&#232;  -&#151;           > E8 06 88 2D 97 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002972D895980, 16 bytes long.
 Data: <&#192;  -&#151;           > C0 06 88 2D 97 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002972D8957A0, 16 bytes long.
 Data: <   -&#151;           > 98 06 88 2D 97 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002972D891660, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{274} normal block at 0x000002972D895750, 16 bytes long.
 Data: <p  -&#151;           > 70 06 88 2D 97 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002972D880670, 320 bytes long.
 Data: <PW&#137;-&#151;   ` &#137;-&#151;   > 50 57 89 2D 97 02 00 00 60 16 89 2D 97 02 00 00 
{272} normal block at 0x000002972D895570, 16 bytes long.
 Data: <&#208;f&#137;-&#151;           > D0 66 89 2D 97 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002972D895930, 16 bytes long.
 Data: <&#168;f&#137;-&#151;           > A8 66 89 2D 97 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002972D891240, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000002972D895520, 16 bytes long.
 Data: < f&#137;-&#151;           > 80 66 89 2D 97 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002972D890AC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000002972D895F20, 16 bytes long.
 Data: <&#200;e&#137;-&#151;           > C8 65 89 2D 97 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002972D8958E0, 16 bytes long.
 Data: <&#160;e&#137;-&#151;           > A0 65 89 2D 97 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002972D896290, 16 bytes long.
 Data: <xe&#137;-&#151;           > 78 65 89 2D 97 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002972D895890, 16 bytes long.
 Data: <Pe&#137;-&#151;           > 50 65 89 2D 97 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002972D896330, 16 bytes long.
 Data: <(e&#137;-&#151;           > 28 65 89 2D 97 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002972D895AC0, 16 bytes long.
 Data: < e&#137;-&#151;           > 00 65 89 2D 97 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002972D8954D0, 16 bytes long.
 Data: <@L&#137;-&#151;           > 40 4C 89 2D 97 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002972D894C40, 40 bytes long.
 Data: <&#208;T&#137;-&#151;    oa/&#151;   > D0 54 89 2D 97 02 00 00 80 6F 61 2F 97 02 00 00 
{258} normal block at 0x000002972D895C50, 16 bytes long.
 Data: <&#224;d&#137;-&#151;           > E0 64 89 2D 97 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002972D896010, 16 bytes long.
 Data: <&#184;d&#137;-&#151;           > B8 64 89 2D 97 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002972D891360, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000002972D8957F0, 16 bytes long.
 Data: < d&#137;-&#151;           > 90 64 89 2D 97 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002972D896490, 992 bytes long.
 Data: <&#240;W&#137;-&#151;   ` &#137;-&#151;   > F0 57 89 2D 97 02 00 00 60 13 89 2D 97 02 00 00 
{90} normal block at 0x000002972D890BE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000002972D88D7B0, 16 bytes long.
 Data: <0I&#137;-&#151;           > 30 49 89 2D 97 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000002972D894930, 40 bytes long.
 Data: <&#176;&#215; -&#151;   &#224; &#137;-&#151;   > B0 D7 88 2D 97 02 00 00 E0 0B 89 2D 97 02 00 00 
{67} normal block at 0x000002972D88DEE0, 16 bytes long.
 Data: < &#234;&#254; &#246;           > 80 EA FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002972D88DBC0, 16 bytes long.
 Data: <@&#233;&#254; &#246;           > 40 E9 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002972D88D170, 16 bytes long.
 Data: <&#248;W&#251; &#246;           > F8 57 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002972D88D440, 16 bytes long.
 Data: <&#216;W&#251; &#246;           > D8 57 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002972D88D3F0, 16 bytes long.
 Data: <P &#251; &#246;           > 50 04 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002972D88D120, 16 bytes long.
 Data: <0 &#251; &#246;           > 30 04 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002972D88D300, 16 bytes long.
 Data: <&#224; &#251; &#246;           > E0 02 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002972D88D670, 16 bytes long.
 Data: <  &#251; &#246;           > 10 04 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002972D88DDA0, 16 bytes long.
 Data: <p &#251; &#246;           > 70 04 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002972D88D2B0, 16 bytes long.
 Data: < &#192;&#249; &#246;           > 18 C0 F9 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra