Task 38644930

Name BACE_A12_A35_r0_2-QUICO_ATM_OpenFF23_NAGL_BACE-5-6-RND1854_0
Workunit 31590141
Created 10 May 2026, 17:10:57 UTC
Sent 10 May 2026, 17:10:59 UTC
Report deadline 15 May 2026, 17:10:59 UTC
Received 11 May 2026, 8:54:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 573760
Run time 15 hours 41 min 57 sec
CPU time 15 hours 31 min 4 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,493.90 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 581.54 MB
Peak swap size 3.61 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:13:18 (10612): wrapper (7.9.26016): starting
20:13:18 (10612): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A35_0.pdb
QB_A12_A35_0.xml
QB_A12_A35.inpcrd
QB_A12_A35_input.yaml
QB_A12_A35.pdb
QB_A12_A35.prmtop
QB_A12_A35_sys.xml
run.bat
run.sh
20:13:21 (10612): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:13:21 (10612): 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 'D:\BoincData\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 'D:\BoincData\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
11:53:27 (10612): C:/Windows/system32/cmd.exe exited; CPU time 55864.859375
11:53:27 (10612): called boinc_finish(0)
0 bytes in 0 Free Blocks.
458 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: 799986633 bytes.
Dumping objects ->
{3835452} normal block at 0x0000022B1C6792A0, 48 bytes long.
 Data: <PATH=D:\BoincDat> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 44 61 74 
{3835441} normal block at 0x0000022B1C678430, 32 bytes long.
 Data: <HOME=D:\BoincDat> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 44 61 74 
{3835430} normal block at 0x0000022B1C6774D0, 32 bytes long.
 Data: <TMP=D:\BoincData> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 44 61 74 61 
{3835419} normal block at 0x0000022B1C677950, 32 bytes long.
 Data: <TEMP=D:\BoincDat> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 44 61 74 
{3835408} normal block at 0x0000022B1C678010, 32 bytes long.
 Data: <TMPDIR=D:\BoincD> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 44 
{3835377} normal block at 0x0000022B1C679150, 48 bytes long.
 Data: <PATH=D:\BoincDat> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 44 61 74 
{3835366} normal block at 0x0000022B1C569D60, 141 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) : {3835363} normal block at 0x0000022B1AA790F0, 8 bytes long.
 Data: <  Q +   > 00 00 51 1C 2B 02 00 00 
{3834642} normal block at 0x0000022B1C569BC0, 141 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 0x0000022B1AA79410, 8 bytes long.
 Data: <&#240;&#151;l +   > F0 97 6C 1C 2B 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000022B1AA83970, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022B1AA65FB0, 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 0x0000022B1AA84EB0, 16 bytes long.
 Data: <&#248;p&#168; +           > F8 70 A8 1A 2B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022B1AA84AF0, 16 bytes long.
 Data: <&#208;p&#168; +           > D0 70 A8 1A 2B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022B1AA7DEB0, 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 0x0000022B1AA84DC0, 16 bytes long.
 Data: <&#168;p&#168; +           > A8 70 A8 1A 2B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022B1AA856D0, 16 bytes long.
 Data: < p&#168; +           > 80 70 A8 1A 2B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022B1AA84A50, 16 bytes long.
 Data: <Xp&#168; +           > 58 70 A8 1A 2B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022B1AA855E0, 16 bytes long.
 Data: <0p&#168; +           > 30 70 A8 1A 2B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022B1AA7F700, 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 0x0000022B1AA84E10, 16 bytes long.
 Data: <H_&#166; +           > 48 5F A6 1A 2B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022B1AA7DF10, 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 0x0000022B1AA84FA0, 16 bytes long.
 Data: < _&#166; +           > 20 5F A6 1A 2B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022B1AA85590, 16 bytes long.
 Data: <&#248;^&#166; +           > F8 5E A6 1A 2B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022B1AA84D70, 16 bytes long.
 Data: <&#208;^&#166; +           > D0 5E A6 1A 2B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022B1AA85040, 16 bytes long.
 Data: <&#168;^&#166; +           > A8 5E A6 1A 2B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022B1AA85540, 16 bytes long.
 Data: < ^&#166; +           > 80 5E A6 1A 2B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022B1AA84D20, 16 bytes long.
 Data: <X^&#166; +           > 58 5E A6 1A 2B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022B1AA7E2D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000022B1AA85400, 16 bytes long.
 Data: <0^&#166; +           > 30 5E A6 1A 2B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022B1AA65E30, 320 bytes long.
 Data: < T&#168; +   &#208;&#226;&#167; +   > 00 54 A8 1A 2B 02 00 00 D0 E2 A7 1A 2B 02 00 00 
{272} normal block at 0x0000022B1AA84B90, 16 bytes long.
 Data: < p&#168; +           > 10 70 A8 1A 2B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022B1AA84C80, 16 bytes long.
 Data: <&#232;o&#168; +           > E8 6F A8 1A 2B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022B1AA7D730, 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 0x0000022B1AA852C0, 16 bytes long.
 Data: <&#192;o&#168; +           > C0 6F A8 1A 2B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022B1AA7DCD0, 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 0x0000022B1AA85680, 16 bytes long.
 Data: < o&#168; +           > 08 6F A8 1A 2B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022B1AA854F0, 16 bytes long.
 Data: <&#224;n&#168; +           > E0 6E A8 1A 2B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022B1AA85770, 16 bytes long.
 Data: <&#184;n&#168; +           > B8 6E A8 1A 2B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022B1AA84F50, 16 bytes long.
 Data: < n&#168; +           > 90 6E A8 1A 2B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022B1AA85180, 16 bytes long.
 Data: <hn&#168; +           > 68 6E A8 1A 2B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022B1AA84B40, 16 bytes long.
 Data: <@n&#168; +           > 40 6E A8 1A 2B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022B1AA85270, 16 bytes long.
 Data: <&#208;&#251;&#167; +           > D0 FB A7 1A 2B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022B1AA7FBD0, 40 bytes long.
 Data: <pR&#168; +   P&#145;g +   > 70 52 A8 1A 2B 02 00 00 50 91 67 1C 2B 02 00 00 
{258} normal block at 0x0000022B1AA84BE0, 16 bytes long.
 Data: < n&#168; +           > 20 6E A8 1A 2B 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000022B1AA85310, 16 bytes long.
 Data: <&#248;m&#168; +           > F8 6D A8 1A 2B 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000022B1AA7DE50, 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 0x0000022B1AA85630, 16 bytes long.
 Data: <&#208;m&#168; +           > D0 6D A8 1A 2B 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000022B1AA86DD0, 992 bytes long.
 Data: <0V&#168; +   P&#222;&#167; +   > 30 56 A8 1A 2B 02 00 00 50 DE A7 1A 2B 02 00 00 
{90} normal block at 0x0000022B1AA7DAF0, 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 0x0000022B1AA78BA0, 16 bytes long.
 Data: <`&#251;&#167; +           > 60 FB A7 1A 2B 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000022B1AA7FB60, 40 bytes long.
 Data: <&#160;&#139;&#167; +   &#240;&#218;&#167; +   > A0 8B A7 1A 2B 02 00 00 F0 DA A7 1A 2B 02 00 00 
{67} normal block at 0x0000022B1AA78A10, 16 bytes long.
 Data: < &#234;&#213; &#247;           > 80 EA D5 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022B1AA795A0, 16 bytes long.
 Data: <@&#233;&#213; &#247;           > 40 E9 D5 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022B1AA789C0, 16 bytes long.
 Data: <&#248;W&#210; &#247;           > F8 57 D2 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022B1AA78D30, 16 bytes long.
 Data: <&#216;W&#210; &#247;           > D8 57 D2 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022B1AA79280, 16 bytes long.
 Data: <P &#210; &#247;           > 50 04 D2 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022B1AA797D0, 16 bytes long.
 Data: <0 &#210; &#247;           > 30 04 D2 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022B1AA78C90, 16 bytes long.
 Data: <&#224; &#210; &#247;           > E0 02 D2 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022B1AA79230, 16 bytes long.
 Data: <  &#210; &#247;           > 10 04 D2 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000022B1AA796E0, 16 bytes long.
 Data: <p &#210; &#247;           > 70 04 D2 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000022B1AA78920, 16 bytes long.
 Data: < &#192;&#208; &#247;           > 18 C0 D0 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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