Task 38621945

Name hif2a_2_A36_A24_r0_1-QUICO_ATM_OpenFF_NAGL_hif2a_2-3-6-RND2158_0
Workunit 31572779
Created 20 Apr 2026, 12:24:59 UTC
Sent 20 Apr 2026, 12:25:08 UTC
Report deadline 25 Apr 2026, 12:25:08 UTC
Received 21 Apr 2026, 7:03:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610949
Run time 8 hours 48 min 33 sec
CPU time 3 hours 31 min
Validate state Valid
Credit 750,000.00
Device peak FLOPS 20,322.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 464.80 MB
Peak swap size 9.54 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:14:00 (18520): wrapper (7.9.26016): starting
07:14:00 (18520): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A36_A24_0.pdb
QB_A36_A24_0.xml
QB_A36_A24.inpcrd
QB_A36_A24_input.yaml
QB_A36_A24.pdb
QB_A36_A24.prmtop
QB_A36_A24_sys.xml
run.bat
run.sh
07:14:01 (18520): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:14:01 (18520): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: Retrying (Retry(total=4, connect=None, read=None, redirect=None, status=None)) after connection broken by 'NewConnectionError('<pip._vendor.urllib3.connection.HTTPSConnection object at 0x0000014711CCF750>: Failed to establish a new connection: [Errno 11002] getaddrinfo failed')': /simple/pyaml/
WARNING: Retrying (Retry(total=3, connect=None, read=None, redirect=None, status=None)) after connection broken by 'NewConnectionError('<pip._vendor.urllib3.connection.HTTPSConnection object at 0x0000014711CD51D0>: Failed to establish a new connection: [Errno 11002] getaddrinfo failed')': /simple/pyaml/
WARNING: Retrying (Retry(total=2, connect=None, read=None, redirect=None, status=None)) after connection broken by 'NewConnectionError('<pip._vendor.urllib3.connection.HTTPSConnection object at 0x0000014711CD5850>: Failed to establish a new connection: [Errno 11002] getaddrinfo failed')': /simple/pyaml/
WARNING: Retrying (Retry(total=1, connect=None, read=None, redirect=None, status=None)) after connection broken by 'NewConnectionError('<pip._vendor.urllib3.connection.HTTPSConnection object at 0x0000014711CD6210>: Failed to establish a new connection: [Errno 11002] getaddrinfo failed')': /simple/pyaml/
WARNING: Retrying (Retry(total=0, connect=None, read=None, redirect=None, status=None)) after connection broken by 'NewConnectionError('<pip._vendor.urllib3.connection.HTTPSConnection object at 0x0000014711CD6B50>: Failed to establish a new connection: [Errno 11002] getaddrinfo failed')': /simple/pyaml/
  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
16:01:37 (18520): C:/Windows/system32/cmd.exe exited; CPU time 12660.390625
16:01:37 (18520): 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: 630796697 bytes.
Dumping objects ->
{3835367} normal block at 0x00000251CC78EB80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835356} normal block at 0x00000251CC78EA30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835345} normal block at 0x00000251CC78EFE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835334} normal block at 0x00000251CC78EF70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835323} normal block at 0x00000251CC78E9C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835292} normal block at 0x00000251D0238200, 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) : {3835279} normal block at 0x00000251CC786B30, 8 bytes long.
 Data: <  &#208;&#204;Q   > 00 00 D0 CC 51 02 00 00 
{3834065} normal block at 0x00000251CC786CC0, 8 bytes long.
 Data: <P  &#204;Q   > 50 EB 85 CC 51 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x00000251CC771770, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000251CC772EA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x00000251CC78C6C0, 16 bytes long.
 Data: <&#184;&#183;x&#204;Q           > B8 B7 78 CC 51 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000251CC78C1C0, 16 bytes long.
 Data: < &#183;x&#204;Q           > 90 B7 78 CC 51 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000251CC784870, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x00000251CC78BE50, 16 bytes long.
 Data: <h&#183;x&#204;Q           > 68 B7 78 CC 51 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000251CC78BB80, 16 bytes long.
 Data: <@&#183;x&#204;Q           > 40 B7 78 CC 51 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000251CC78C170, 16 bytes long.
 Data: < &#183;x&#204;Q           > 18 B7 78 CC 51 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000251CC78C760, 16 bytes long.
 Data: < &#182;x&#204;Q           > F0 B6 78 CC 51 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000251CC786120, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x00000251CC78BD10, 16 bytes long.
 Data: <&#200;&#177;x&#204;Q           > C8 B1 78 CC 51 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000251CC7842D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x00000251CC78BCC0, 16 bytes long.
 Data: < &#177;x&#204;Q           > A0 B1 78 CC 51 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000251CC78C4E0, 16 bytes long.
 Data: <x&#177;x&#204;Q           > 78 B1 78 CC 51 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000251CC78BC20, 16 bytes long.
 Data: <P&#177;x&#204;Q           > 50 B1 78 CC 51 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000251CC78C440, 16 bytes long.
 Data: <(&#177;x&#204;Q           > 28 B1 78 CC 51 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000251CC78BD60, 16 bytes long.
 Data: < &#177;x&#204;Q           > 00 B1 78 CC 51 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000251CC78BE00, 16 bytes long.
 Data: <&#216;&#176;x&#204;Q           > D8 B0 78 CC 51 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000251CC784510, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x00000251CC78BDB0, 16 bytes long.
 Data: <&#176;&#176;x&#204;Q           > B0 B0 78 CC 51 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000251CC78B0B0, 320 bytes long.
 Data: <&#176;&#189;x&#204;Q    Ex&#204;Q   > B0 BD 78 CC 51 02 00 00 10 45 78 CC 51 02 00 00 
{278} normal block at 0x00000251CC78B9A0, 16 bytes long.
 Data: <&#208;&#182;x&#204;Q           > D0 B6 78 CC 51 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000251CC78C120, 16 bytes long.
 Data: <&#168;&#182;x&#204;Q           > A8 B6 78 CC 51 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000251CC783F70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x00000251CC78B950, 16 bytes long.
 Data: < &#182;x&#204;Q           > 80 B6 78 CC 51 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000251CC784210, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x00000251CC78C530, 16 bytes long.
 Data: <&#200;&#181;x&#204;Q           > C8 B5 78 CC 51 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000251CC78BEA0, 16 bytes long.
 Data: < &#181;x&#204;Q           > A0 B5 78 CC 51 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000251CC78C7B0, 16 bytes long.
 Data: <x&#181;x&#204;Q           > 78 B5 78 CC 51 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000251CC786720, 16 bytes long.
 Data: <P&#181;x&#204;Q           > 50 B5 78 CC 51 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000251CC786630, 16 bytes long.
 Data: <(&#181;x&#204;Q           > 28 B5 78 CC 51 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000251CC786540, 16 bytes long.
 Data: < &#181;x&#204;Q           > 00 B5 78 CC 51 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000251CC787490, 16 bytes long.
 Data: < ]x&#204;Q           > A0 5D 78 CC 51 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000251CC785DA0, 40 bytes long.
 Data: < tx&#204;Q     #&#208;Q   > 90 74 78 CC 51 02 00 00 00 82 23 D0 51 02 00 00 
{264} normal block at 0x00000251CC7866D0, 16 bytes long.
 Data: < &#180;x&#204;Q           > E0 B4 78 CC 51 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000251CC786EA0, 16 bytes long.
 Data: <&#184;&#180;x&#204;Q           > B8 B4 78 CC 51 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000251CC7849F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x00000251CC787440, 16 bytes long.
 Data: < &#180;x&#204;Q           > 90 B4 78 CC 51 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000251CC78B490, 992 bytes long.
 Data: <@tx&#204;Q    Ix&#204;Q   > 40 74 78 CC 51 02 00 00 F0 49 78 CC 51 02 00 00 
{96} normal block at 0x00000251CC783F10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x00000251CC786770, 16 bytes long.
 Data: <&#176;`x&#204;Q           > B0 60 78 CC 51 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x00000251CC7860B0, 40 bytes long.
 Data: <pgx&#204;Q    ?x&#204;Q   > 70 67 78 CC 51 02 00 00 10 3F 78 CC 51 02 00 00 
{71} normal block at 0x00000251CC786DB0, 16 bytes long.
 Data: <  K`            > 80 EA 4B 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000251CC786A90, 16 bytes long.
 Data: <@ K`            > 40 E9 4B 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000251CC786A40, 16 bytes long.
 Data: < WH`            > F8 57 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000251CC786810, 16 bytes long.
 Data: <&#216;WH`            > D8 57 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000251CC7873F0, 16 bytes long.
 Data: <P H`            > 50 04 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000251CC786D10, 16 bytes long.
 Data: <0 H`            > 30 04 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000251CC7869F0, 16 bytes long.
 Data: <  H`            > E0 02 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000251CC786680, 16 bytes long.
 Data: <  H`            > 10 04 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000251CC786EF0, 16 bytes long.
 Data: <p H`            > 70 04 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000251CC7870D0, 16 bytes long.
 Data: < &#192;F`            > 18 C0 46 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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