Task 38639462

Name BACE_A16_A31_r0_3-QUICO_ATM_OpenFF23_NAGL_BACE-3-6-RND3260_1
Workunit 31586983
Created 30 Apr 2026, 19:58:01 UTC
Sent 30 Apr 2026, 19:58:22 UTC
Report deadline 5 May 2026, 19:58:22 UTC
Received 2 May 2026, 1:48:53 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 563109
Run time 9 hours 2 min 1 sec
CPU time 7 hours 54 min 26 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,157.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 591.55 MB
Peak swap size 2.14 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
10:48:40 (8396): wrapper (7.9.26016): starting
10:48:40 (8396): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A31_0.pdb
QB_A16_A31_0.xml
QB_A16_A31.inpcrd
QB_A16_A31_input.yaml
QB_A16_A31.pdb
QB_A16_A31.prmtop
QB_A16_A31_sys.xml
run.bat
run.sh
10:48:42 (8396): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:48:42 (8396): 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\4\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\4\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
19:48:01 (8396): C:/Windows/system32/cmd.exe exited; CPU time 28466.328125
19:48:01 (8396): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 327581857 bytes.
Dumping objects ->
{3835252} normal block at 0x0000026E33D93D10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835241} normal block at 0x0000026E33D93BC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835230} normal block at 0x0000026E33D93CA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835219} normal block at 0x0000026E33D94720, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x0000026E33D94330, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835177} normal block at 0x0000026E33D6E470, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835166} normal block at 0x0000026E322B4070, 235 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) : {3835162} normal block at 0x0000026E322A7050, 8 bytes long.
 Data: <   2n   > 00 00 1F 32 6E 02 00 00 
{3834555} normal block at 0x0000026E322B49F0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x0000026E322A6C90, 8 bytes long.
 Data: < &#230;&#194;3n   > 80 E6 C2 33 6E 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000026E322B1AB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000026E3229ADB0, 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 0x0000026E322B2D70, 16 bytes long.
 Data: <&#168;R+2n           > A8 52 2B 32 6E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026E322B34A0, 16 bytes long.
 Data: < R+2n           > 80 52 2B 32 6E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000026E322ACF10, 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 0x0000026E322B2C80, 16 bytes long.
 Data: <XR+2n           > 58 52 2B 32 6E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026E322B3220, 16 bytes long.
 Data: <0R+2n           > 30 52 2B 32 6E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026E322B3090, 16 bytes long.
 Data: < R+2n           > 08 52 2B 32 6E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026E322B3040, 16 bytes long.
 Data: <&#224;Q+2n           > E0 51 2B 32 6E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026E322AB620, 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 0x0000026E322B2C30, 16 bytes long.
 Data: <8&#194;*2n           > 38 C2 2A 32 6E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026E322AC550, 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 0x0000026E322B2FF0, 16 bytes long.
 Data: < &#194;*2n           > 10 C2 2A 32 6E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000026E322B3400, 16 bytes long.
 Data: <&#232;&#193;*2n           > E8 C1 2A 32 6E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026E322B3770, 16 bytes long.
 Data: <&#192;&#193;*2n           > C0 C1 2A 32 6E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000026E322B3130, 16 bytes long.
 Data: < &#193;*2n           > 98 C1 2A 32 6E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026E322B2BE0, 16 bytes long.
 Data: <p&#193;*2n           > 70 C1 2A 32 6E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026E322B2EB0, 16 bytes long.
 Data: <H&#193;*2n           > 48 C1 2A 32 6E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000026E322AC850, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{270} normal block at 0x0000026E322B2F00, 16 bytes long.
 Data: < &#193;*2n           > 20 C1 2A 32 6E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026E322AC120, 320 bytes long.
 Data: < /+2n   P&#200;*2n   > 00 2F 2B 32 6E 02 00 00 50 C8 2A 32 6E 02 00 00 
{268} normal block at 0x0000026E322B2AA0, 16 bytes long.
 Data: <&#192;Q+2n           > C0 51 2B 32 6E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026E322B2A50, 16 bytes long.
 Data: < Q+2n           > 98 51 2B 32 6E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000026E322AC670, 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 0x0000026E322B35E0, 16 bytes long.
 Data: <pQ+2n           > 70 51 2B 32 6E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026E322ACEB0, 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 0x0000026E322B2FA0, 16 bytes long.
 Data: <&#184;P+2n           > B8 50 2B 32 6E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026E322B3270, 16 bytes long.
 Data: < P+2n           > 90 50 2B 32 6E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026E322B2A00, 16 bytes long.
 Data: <hP+2n           > 68 50 2B 32 6E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000026E322B3450, 16 bytes long.
 Data: <@P+2n           > 40 50 2B 32 6E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000026E322B3950, 16 bytes long.
 Data: < P+2n           > 18 50 2B 32 6E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000026E322B2B90, 16 bytes long.
 Data: <&#240;O+2n           > F0 4F 2B 32 6E 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000026E322B3540, 16 bytes long.
 Data: <`&#180;*2n           > 60 B4 2A 32 6E 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000026E322AB460, 40 bytes long.
 Data: <@5+2n   p&#228;&#214;3n   > 40 35 2B 32 6E 02 00 00 70 E4 D6 33 6E 02 00 00 
{254} normal block at 0x0000026E322B3810, 16 bytes long.
 Data: <&#208;O+2n           > D0 4F 2B 32 6E 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000026E322B2F50, 16 bytes long.
 Data: <&#168;O+2n           > A8 4F 2B 32 6E 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000026E322AC430, 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 0x0000026E322B3900, 16 bytes long.
 Data: < O+2n           > 80 4F 2B 32 6E 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000026E322B4F80, 992 bytes long.
 Data: < 9+2n   0&#196;*2n   > 00 39 2B 32 6E 02 00 00 30 C4 2A 32 6E 02 00 00 
{86} normal block at 0x0000026E322ACFD0, 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 0x0000026E322A6A10, 16 bytes long.
 Data: < &#183;*2n           > 00 B7 2A 32 6E 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000026E322AB700, 40 bytes long.
 Data: < j*2n   &#208;&#207;*2n   > 10 6A 2A 32 6E 02 00 00 D0 CF 2A 32 6E 02 00 00 
{63} normal block at 0x0000026E322A6330, 16 bytes long.
 Data: < &#234;&#255;&#135;&#247;           > 80 EA FF 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000026E322A6380, 16 bytes long.
 Data: <@&#233;&#255;&#135;&#247;           > 40 E9 FF 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000026E322A6B00, 16 bytes long.
 Data: <&#248;W&#252;&#135;&#247;           > F8 57 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000026E322A6470, 16 bytes long.
 Data: <&#216;W&#252;&#135;&#247;           > D8 57 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000026E322A62E0, 16 bytes long.
 Data: <P &#252;&#135;&#247;           > 50 04 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000026E322A6650, 16 bytes long.
 Data: <0 &#252;&#135;&#247;           > 30 04 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000026E322A7230, 16 bytes long.
 Data: <&#224; &#252;&#135;&#247;           > E0 02 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000026E322A6600, 16 bytes long.
 Data: <  &#252;&#135;&#247;           > 10 04 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000026E322A6CE0, 16 bytes long.
 Data: <p &#252;&#135;&#247;           > 70 04 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000026E322A65B0, 16 bytes long.
 Data: < &#192;&#250;&#135;&#247;           > 18 C0 FA 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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