Task 38620083

Name hif2a_2_A28_A06_r0_1-QUICO_ATM_OpenFF_NAGL_hif2a_2-4-6-RND6113_0
Workunit 31571353
Created 19 Apr 2026, 5:00:54 UTC
Sent 19 Apr 2026, 5:00:59 UTC
Report deadline 24 Apr 2026, 5:00:59 UTC
Received 19 Apr 2026, 13:48:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625157
Run time 4 hours 1 min 58 sec
CPU time 3 hours 59 min 6 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,338.09 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 476.16 MB
Peak swap size 12.49 GB
Peak disk usage 4.16 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:46:34 (35176): wrapper (7.9.26016): starting
11:46:34 (35176): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A06_0.pdb
QB_A28_A06_0.xml
QB_A28_A06.inpcrd
QB_A28_A06_input.yaml
QB_A28_A06.pdb
QB_A28_A06.prmtop
QB_A28_A06_sys.xml
run.bat
run.sh
11:46:35 (35176): Library/usr/bin/tar.exe exited; CPU time 0.031250
11:46:35 (35176): 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 'L:\BOINCProjects\slots\3\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 'L:\BOINCProjects\slots\3\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
15:47:14 (35176): C:/Windows/system32/cmd.exe exited; CPU time 14346.781250
15:47:14 (35176): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 276723039 bytes.
Dumping objects ->
{3835254} normal block at 0x0000024AA6406370, 48 bytes long.
 Data: <PATH=L:\BOINCPro> 50 41 54 48 3D 4C 3A 5C 42 4F 49 4E 43 50 72 6F 
{3835243} normal block at 0x0000024AA8156610, 32 bytes long.
 Data: <HOME=L:\BOINCPro> 48 4F 4D 45 3D 4C 3A 5C 42 4F 49 4E 43 50 72 6F 
{3835232} normal block at 0x0000024AA81558F0, 32 bytes long.
 Data: <TMP=L:\BOINCProj> 54 4D 50 3D 4C 3A 5C 42 4F 49 4E 43 50 72 6F 6A 
{3835221} normal block at 0x0000024AA81551D0, 32 bytes long.
 Data: <TEMP=L:\BOINCPro> 54 45 4D 50 3D 4C 3A 5C 42 4F 49 4E 43 50 72 6F 
{3835210} normal block at 0x0000024AA8155590, 32 bytes long.
 Data: <TMPDIR=L:\BOINCP> 54 4D 50 44 49 52 3D 4C 3A 5C 42 4F 49 4E 43 50 
{3835179} normal block at 0x0000024AA6406300, 48 bytes long.
 Data: <PATH=L:\BOINCPro> 50 41 54 48 3D 4C 3A 5C 42 4F 49 4E 43 50 72 6F 
..\api\boinc_api.cpp(309) : {3835166} normal block at 0x0000024AA63FF000, 8 bytes long.
 Data: <   &#166;J   > 00 00 80 A6 4A 02 00 00 
{3833955} normal block at 0x0000024AA63FF690, 8 bytes long.
 Data: < &#234;M&#166;J   > 80 EA 4D A6 4A 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000024AA63F2250, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000024AA63F3870, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000024AA6406C30, 16 bytes long.
 Data: < }@&#166;J           > 88 7D 40 A6 4A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024AA6407540, 16 bytes long.
 Data: <`}@&#166;J           > 60 7D 40 A6 4A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024AA64025D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000024AA6406AF0, 16 bytes long.
 Data: <8}@&#166;J           > 38 7D 40 A6 4A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024AA64074F0, 16 bytes long.
 Data: < }@&#166;J           > 10 7D 40 A6 4A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024AA6406F50, 16 bytes long.
 Data: <&#232;|@&#166;J           > E8 7C 40 A6 4A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024AA6407680, 16 bytes long.
 Data: <&#192;|@&#166;J           > C0 7C 40 A6 4A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024AA6406610, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000024AA6406D20, 16 bytes long.
 Data: <&#184; ?&#166;J           > B8 16 3F A6 4A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024AA6402A50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000024AA6407950, 16 bytes long.
 Data: <  ?&#166;J           > 90 16 3F A6 4A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024AA6407810, 16 bytes long.
 Data: <h ?&#166;J           > 68 16 3F A6 4A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024AA64074A0, 16 bytes long.
 Data: <@ ?&#166;J           > 40 16 3F A6 4A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024AA6407400, 16 bytes long.
 Data: <  ?&#166;J           > 18 16 3F A6 4A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024AA64073B0, 16 bytes long.
 Data: <&#240; ?&#166;J           > F0 15 3F A6 4A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024AA64071D0, 16 bytes long.
 Data: <&#200; ?&#166;J           > C8 15 3F A6 4A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024AA6402C30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000024AA64072C0, 16 bytes long.
 Data: <&#160; ?&#166;J           > A0 15 3F A6 4A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024AA63F15A0, 320 bytes long.
 Data: <&#192;r@&#166;J   0,@&#166;J   > C0 72 40 A6 4A 02 00 00 30 2C 40 A6 4A 02 00 00 
{273} normal block at 0x0000024AA64079F0, 16 bytes long.
 Data: <&#160;|@&#166;J           > A0 7C 40 A6 4A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024AA6406F00, 16 bytes long.
 Data: <x|@&#166;J           > 78 7C 40 A6 4A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024AA64022D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000024AA6406C80, 16 bytes long.
 Data: <P|@&#166;J           > 50 7C 40 A6 4A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024AA6402ED0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000024AA6407360, 16 bytes long.
 Data: < {@&#166;J           > 98 7B 40 A6 4A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024AA6407450, 16 bytes long.
 Data: <p{@&#166;J           > 70 7B 40 A6 4A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024AA6407270, 16 bytes long.
 Data: <H{@&#166;J           > 48 7B 40 A6 4A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024AA6407130, 16 bytes long.
 Data: < {@&#166;J           > 20 7B 40 A6 4A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024AA6407040, 16 bytes long.
 Data: <&#248;z@&#166;J           > F8 7A 40 A6 4A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024AA6407180, 16 bytes long.
 Data: <&#208;z@&#166;J           > D0 7A 40 A6 4A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024AA6407220, 16 bytes long.
 Data: < i@&#166;J           > 90 69 40 A6 4A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024AA6406990, 40 bytes long.
 Data: < r@&#166;J    c@&#166;J   > 20 72 40 A6 4A 02 00 00 00 63 40 A6 4A 02 00 00 
{259} normal block at 0x0000024AA6406EB0, 16 bytes long.
 Data: <&#176;z@&#166;J           > B0 7A 40 A6 4A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000024AA64079A0, 16 bytes long.
 Data: < z@&#166;J           > 88 7A 40 A6 4A 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000024AA6402450, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000024AA6407720, 16 bytes long.
 Data: <`z@&#166;J           > 60 7A 40 A6 4A 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000024AA6407A60, 992 bytes long.
 Data: < w@&#166;J   P$@&#166;J   > 20 77 40 A6 4A 02 00 00 50 24 40 A6 4A 02 00 00 
{91} normal block at 0x0000024AA6403170, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000024AA63FF320, 16 bytes long.
 Data: <P&#193;>&#166;J           > 50 C1 3E A6 4A 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000024AA63EC150, 40 bytes long.
 Data: < &#243;?&#166;J   p1@&#166;J   > 20 F3 3F A6 4A 02 00 00 70 31 40 A6 4A 02 00 00 
{68} normal block at 0x0000024AA63FEE70, 16 bytes long.
 Data: < &#234;&#231;&#240;&#247;           > 80 EA E7 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024AA63FF3C0, 16 bytes long.
 Data: <@&#233;&#231;&#240;&#247;           > 40 E9 E7 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024AA63FF140, 16 bytes long.
 Data: <&#248;W&#228;&#240;&#247;           > F8 57 E4 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024AA63FF050, 16 bytes long.
 Data: <&#216;W&#228;&#240;&#247;           > D8 57 E4 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024AA63FEDD0, 16 bytes long.
 Data: <P &#228;&#240;&#247;           > 50 04 E4 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024AA63FF500, 16 bytes long.
 Data: <0 &#228;&#240;&#247;           > 30 04 E4 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024AA63FF410, 16 bytes long.
 Data: <&#224; &#228;&#240;&#247;           > E0 02 E4 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000024AA63FF0A0, 16 bytes long.
 Data: <  &#228;&#240;&#247;           > 10 04 E4 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000024AA63FEF60, 16 bytes long.
 Data: <p &#228;&#240;&#247;           > 70 04 E4 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000024AA63FF2D0, 16 bytes long.
 Data: < &#192;&#226;&#240;&#247;           > 18 C0 E2 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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