Task 38640263

Name BACE_A02_A07_r0_1-QUICO_ATM_OpenFF23_NAGL_BACE-4-6-RND7362_0
Workunit 31587664
Created 1 May 2026, 10:50:14 UTC
Sent 1 May 2026, 10:50:20 UTC
Report deadline 6 May 2026, 10:50:20 UTC
Received 2 May 2026, 0:27:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638645
Run time 3 hours 44 min 8 sec
CPU time 3 hours 43 min 26 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,927.91 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 663.99 MB
Peak swap size 12.80 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
13:01:07 (15772): wrapper (7.9.26016): starting
13:01:07 (15772): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A07_0.pdb
QB_A02_A07_0.xml
QB_A02_A07.inpcrd
QB_A02_A07_input.yaml
QB_A02_A07.pdb
QB_A02_A07.prmtop
QB_A02_A07_sys.xml
run.bat
run.sh
13:01:09 (15772): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:01:09 (15772): 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\22\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\22\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835564} normal block at 0x0000024F8F0067F0, 8 bytes long.
 Data: <    O   > 00 00 F4 8E 4F 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833944} normal block at 0x0000024F90C403F0, 1080 bytes long.
 Data: < >      4       > 8C 3E 00 00 CD CD CD CD 34 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000024F8F0122D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
22:45:04 (14616): wrapper (7.9.26016): starting
22:45:04 (14616): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\22\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
02:24:35 (14616): C:/Windows/system32/cmd.exe exited; CPU time 13406.375000
02:24:35 (14616): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 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: 181432767 bytes.
Dumping objects ->
{3850336} normal block at 0x000001DF40A06230, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850325} normal block at 0x000001DF40A06000, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850314} normal block at 0x000001DF40A06460, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850303} normal block at 0x000001DF40A06310, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850292} normal block at 0x000001DF40A06070, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3850261} normal block at 0x000001DF425BA940, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850250} normal block at 0x000001DF409D9560, 200 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) : {3850247} normal block at 0x000001DF409D67F0, 8 bytes long.
 Data: <  &#145;@&#223;   > 00 00 91 40 DF 01 00 00 
{3849418} normal block at 0x000001DF409D9340, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848628} normal block at 0x000001DF409D5D00, 8 bytes long.
 Data: <&#192;VeB&#223;   > C0 56 65 42 DF 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001DF409E12C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DF409C5B30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000001DF409E2120, 16 bytes long.
 Data: <&#184;3&#158;@&#223;           > B8 33 9E 40 DF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DF409E2800, 16 bytes long.
 Data: < 3&#158;@&#223;           > 90 33 9E 40 DF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001DF409DCF20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000001DF409E2530, 16 bytes long.
 Data: <h3&#158;@&#223;           > 68 33 9E 40 DF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DF409E2D50, 16 bytes long.
 Data: <@3&#158;@&#223;           > 40 33 9E 40 DF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DF409E2620, 16 bytes long.
 Data: < 3&#158;@&#223;           > 18 33 9E 40 DF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DF409E27B0, 16 bytes long.
 Data: <&#240;2&#158;@&#223;           > F0 32 9E 40 DF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DF409DA890, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000001DF409E2210, 16 bytes long.
 Data: <&#200;Z&#156;@&#223;           > C8 5A 9C 40 DF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DF409DD700, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000001DF409E2580, 16 bytes long.
 Data: <&#160;Z&#156;@&#223;           > A0 5A 9C 40 DF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DF409E2D00, 16 bytes long.
 Data: <xZ&#156;@&#223;           > 78 5A 9C 40 DF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DF409E2CB0, 16 bytes long.
 Data: <PZ&#156;@&#223;           > 50 5A 9C 40 DF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DF409E2E40, 16 bytes long.
 Data: <(Z&#156;@&#223;           > 28 5A 9C 40 DF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DF409E3020, 16 bytes long.
 Data: < Z&#156;@&#223;           > 00 5A 9C 40 DF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DF409E2760, 16 bytes long.
 Data: <&#216;Y&#156;@&#223;           > D8 59 9C 40 DF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DF409DCE00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000001DF409E25D0, 16 bytes long.
 Data: <&#176;Y&#156;@&#223;           > B0 59 9C 40 DF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DF409C59B0, 320 bytes long.
 Data: <&#208;%&#158;@&#223;    &#206;&#157;@&#223;   > D0 25 9E 40 DF 01 00 00 00 CE 9D 40 DF 01 00 00 
{268} normal block at 0x000001DF409E2300, 16 bytes long.
 Data: <&#208;2&#158;@&#223;           > D0 32 9E 40 DF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DF409E2C60, 16 bytes long.
 Data: <&#168;2&#158;@&#223;           > A8 32 9E 40 DF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DF409DCAA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000001DF409E2DF0, 16 bytes long.
 Data: < 2&#158;@&#223;           > 80 32 9E 40 DF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DF409DD940, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000001DF409E2710, 16 bytes long.
 Data: <&#200;1&#158;@&#223;           > C8 31 9E 40 DF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DF409E24E0, 16 bytes long.
 Data: <&#160;1&#158;@&#223;           > A0 31 9E 40 DF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DF409E2490, 16 bytes long.
 Data: <x1&#158;@&#223;           > 78 31 9E 40 DF 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DF409E2440, 16 bytes long.
 Data: <P1&#158;@&#223;           > 50 31 9E 40 DF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DF409E2A30, 16 bytes long.
 Data: <(1&#158;@&#223;           > 28 31 9E 40 DF 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001DF409E2F80, 16 bytes long.
 Data: < 1&#158;@&#223;           > 00 31 9E 40 DF 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001DF409E23F0, 16 bytes long.
 Data: < &#168;&#157;@&#223;           > 20 A8 9D 40 DF 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001DF409DA820, 40 bytes long.
 Data: <&#240;#&#158;@&#223;   @&#169;[B&#223;   > F0 23 9E 40 DF 01 00 00 40 A9 5B 42 DF 01 00 00 
{254} normal block at 0x000001DF409E2C10, 16 bytes long.
 Data: <&#224;0&#158;@&#223;           > E0 30 9E 40 DF 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001DF409E2940, 16 bytes long.
 Data: <&#184;0&#158;@&#223;           > B8 30 9E 40 DF 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001DF409DCFE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000001DF409E23A0, 16 bytes long.
 Data: < 0&#158;@&#223;           > 90 30 9E 40 DF 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001DF409E3090, 992 bytes long.
 Data: <&#160;#&#158;@&#223;   &#224;&#207;&#157;@&#223;   > A0 23 9E 40 DF 01 00 00 E0 CF 9D 40 DF 01 00 00 
{86} normal block at 0x000001DF409DCBC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000001DF409D5B70, 16 bytes long.
 Data: <&#208;&#173;&#157;@&#223;           > D0 AD 9D 40 DF 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001DF409DADD0, 40 bytes long.
 Data: <p[&#157;@&#223;   &#192;&#203;&#157;@&#223;   > 70 5B 9D 40 DF 01 00 00 C0 CB 9D 40 DF 01 00 00 
{63} normal block at 0x000001DF409D6480, 16 bytes long.
 Data: < &#234;,&#167;&#246;           > 80 EA 2C A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DF409D5CB0, 16 bytes long.
 Data: <@&#233;,&#167;&#246;           > 40 E9 2C A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DF409D66B0, 16 bytes long.
 Data: <&#248;W)&#167;&#246;           > F8 57 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001DF409D5940, 16 bytes long.
 Data: <&#216;W)&#167;&#246;           > D8 57 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001DF409D6430, 16 bytes long.
 Data: <P )&#167;&#246;           > 50 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001DF409D61B0, 16 bytes long.
 Data: <0 )&#167;&#246;           > 30 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001DF409D6660, 16 bytes long.
 Data: <&#224; )&#167;&#246;           > E0 02 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001DF409D60C0, 16 bytes long.
 Data: <  )&#167;&#246;           > 10 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001DF409D63E0, 16 bytes long.
 Data: <p )&#167;&#246;           > 70 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001DF409D5F30, 16 bytes long.
 Data: < &#192;'&#167;&#246;           > 18 C0 27 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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