Task 38641441

Name BACE_A26_A20_r0_2-QUICO_ATM_OpenFF23_NAGL_BACE-5-6-RND1700_0
Workunit 31588616
Created 2 May 2026, 16:44:04 UTC
Sent 2 May 2026, 16:44:08 UTC
Report deadline 7 May 2026, 16:44:08 UTC
Received 3 May 2026, 13:12:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650215
Run time 3 hours 49 min 59 sec
CPU time 3 hours 49 min 59 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,986.69 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 707.60 MB
Peak swap size 9.85 GB
Peak disk usage 3.05 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:25:49 (23352): wrapper (7.9.26016): starting
11:25:49 (23352): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A20_0.pdb
QB_A26_A20_0.xml
QB_A26_A20.inpcrd
QB_A26_A20_input.yaml
QB_A26_A20.pdb
QB_A26_A20.prmtop
QB_A26_A20_sys.xml
run.bat
run.sh
11:25:50 (23352): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:25:50 (23352): 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
15:12:04 (23352): C:/Windows/system32/cmd.exe exited; CPU time 13799.203125
15:12:04 (23352): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 212414181 bytes.
Dumping objects ->
{3835531} normal block at 0x0000023FF337AC50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835520} normal block at 0x0000023FF337A6A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835509} normal block at 0x0000023FF337A4E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835498} normal block at 0x0000023FF337A550, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835487} normal block at 0x0000023FF1630730, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835456} normal block at 0x0000023FF3385B50, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835443} normal block at 0x0000023FF162D870, 8 bytes long.
 Data: <  [&#241;?   > 00 00 5B F1 3F 02 00 00 
{3833967} normal block at 0x0000023FF162D410, 8 bytes long.
 Data: < &#216;a&#241;?   > 00 D8 61 F1 3F 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000023FF1620D50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000023FF1622570, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000023FF1637270, 16 bytes long.
 Data: <x&#131;c&#241;?           > 78 83 63 F1 3F 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000023FF1637860, 16 bytes long.
 Data: <P&#131;c&#241;?           > 50 83 63 F1 3F 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000023FF1631730, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000023FF1637310, 16 bytes long.
 Data: <(&#131;c&#241;?           > 28 83 63 F1 3F 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023FF1637130, 16 bytes long.
 Data: < &#131;c&#241;?           > 00 83 63 F1 3F 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023FF16377C0, 16 bytes long.
 Data: <&#216;&#130;c&#241;?           > D8 82 63 F1 3F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023FF1637F40, 16 bytes long.
 Data: <&#176;&#130;c&#241;?           > B0 82 63 F1 3F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023FF1630490, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000023FF1637EA0, 16 bytes long.
 Data: <x&#243;a&#241;?           > 78 F3 61 F1 3F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023FF1630B30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000023FF1637090, 16 bytes long.
 Data: <P&#243;a&#241;?           > 50 F3 61 F1 3F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023FF16376D0, 16 bytes long.
 Data: <(&#243;a&#241;?           > 28 F3 61 F1 3F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023FF1637DB0, 16 bytes long.
 Data: < &#243;a&#241;?           > 00 F3 61 F1 3F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023FF1637C70, 16 bytes long.
 Data: <&#216;&#242;a&#241;?           > D8 F2 61 F1 3F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023FF1637360, 16 bytes long.
 Data: <&#176;&#242;a&#241;?           > B0 F2 61 F1 3F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023FF1637D60, 16 bytes long.
 Data: < &#242;a&#241;?           > 88 F2 61 F1 3F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023FF1630CB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000023FF1637680, 16 bytes long.
 Data: <`&#242;a&#241;?           > 60 F2 61 F1 3F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023FF161F260, 320 bytes long.
 Data: < vc&#241;?   &#176; c&#241;?   > 80 76 63 F1 3F 02 00 00 B0 0C 63 F1 3F 02 00 00 
{279} normal block at 0x0000023FF1637FE0, 16 bytes long.
 Data: < &#130;c&#241;?           > 90 82 63 F1 3F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023FF1637D10, 16 bytes long.
 Data: <h&#130;c&#241;?           > 68 82 63 F1 3F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023FF1630E90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000023FF1637CC0, 16 bytes long.
 Data: <@&#130;c&#241;?           > 40 82 63 F1 3F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023FF1631670, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000023FF1637E00, 16 bytes long.
 Data: <  c&#241;?           > 88 81 63 F1 3F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023FF1637A40, 16 bytes long.
 Data: <` c&#241;?           > 60 81 63 F1 3F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023FF1637C20, 16 bytes long.
 Data: <8 c&#241;?           > 38 81 63 F1 3F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023FF1637BD0, 16 bytes long.
 Data: <  c&#241;?           > 10 81 63 F1 3F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023FF1637770, 16 bytes long.
 Data: <&#232; c&#241;?           > E8 80 63 F1 3F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023FF1637B80, 16 bytes long.
 Data: <&#192; c&#241;?           > C0 80 63 F1 3F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023FF1637F90, 16 bytes long.
 Data: <`	c&#241;?           > 60 09 63 F1 3F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023FF1630960, 40 bytes long.
 Data: <  c&#241;?   P[8&#243;?   > 90 7F 63 F1 3F 02 00 00 50 5B 38 F3 3F 02 00 00 
{265} normal block at 0x0000023FF1637E50, 16 bytes long.
 Data: <&#160; c&#241;?           > A0 80 63 F1 3F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023FF16374F0, 16 bytes long.
 Data: <x c&#241;?           > 78 80 63 F1 3F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023FF1631A30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000023FF1637EF0, 16 bytes long.
 Data: <P c&#241;?           > 50 80 63 F1 3F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023FF1638050, 992 bytes long.
 Data: <&#240;~c&#241;?   0 c&#241;?   > F0 7E 63 F1 3F 02 00 00 30 1A 63 F1 3F 02 00 00 
{97} normal block at 0x0000023FF1630D70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000023FF162D820, 16 bytes long.
 Data: <&#208;	c&#241;?           > D0 09 63 F1 3F 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000023FF16309D0, 40 bytes long.
 Data: < &#216;b&#241;?   p c&#241;?   > 20 D8 62 F1 3F 02 00 00 70 0D 63 F1 3F 02 00 00 
{74} normal block at 0x0000023FF162E040, 16 bytes long.
 Data: < &#234;&#203;l&#247;           > 80 EA CB 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000023FF162DF50, 16 bytes long.
 Data: <@&#233;&#203;l&#247;           > 40 E9 CB 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000023FF162DB40, 16 bytes long.
 Data: <&#248;W&#200;l&#247;           > F8 57 C8 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000023FF162DCD0, 16 bytes long.
 Data: <&#216;W&#200;l&#247;           > D8 57 C8 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000023FF162DC80, 16 bytes long.
 Data: <P &#200;l&#247;           > 50 04 C8 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000023FF162DD70, 16 bytes long.
 Data: <0 &#200;l&#247;           > 30 04 C8 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023FF162D500, 16 bytes long.
 Data: <&#224; &#200;l&#247;           > E0 02 C8 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023FF162D8C0, 16 bytes long.
 Data: <  &#200;l&#247;           > 10 04 C8 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023FF162D780, 16 bytes long.
 Data: <p &#200;l&#247;           > 70 04 C8 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023FF162D910, 16 bytes long.
 Data: < &#192;&#198;l&#247;           > 18 C0 C6 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra