Task 38622263

Name hif2a_2_A26_A16_r0_3-QUICO_ATM_OpenFF_NAGL_hif2a_2-4-6-RND5139_0
Workunit 31573057
Created 20 Apr 2026, 15:50:04 UTC
Sent 20 Apr 2026, 15:50:11 UTC
Report deadline 25 Apr 2026, 15:50:11 UTC
Received 20 Apr 2026, 22:55:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 464557
Run time 2 hours 32 min 38 sec
CPU time 2 hours 32 min 38 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 10,075.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 410.72 MB
Peak swap size 3.43 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
22:23:35 (4256): wrapper (7.9.26016): starting
22:23:35 (4256): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A16_0.pdb
QB_A26_A16_0.xml
QB_A26_A16.inpcrd
QB_A26_A16_input.yaml
QB_A26_A16.pdb
QB_A26_A16.prmtop
QB_A26_A16_sys.xml
run.bat
run.sh
22:23:36 (4256): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:23:36 (4256): 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:\BOINC\ProgramData\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:\BOINC\ProgramData\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
00:55:05 (4256): C:/Windows/system32/cmd.exe exited; CPU time 9158.812500
00:55:05 (4256): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 109127599 bytes.
Dumping objects ->
{3835241} normal block at 0x0000017563DD0E10, 48 bytes long.
 Data: <PATH=C:\BOINC\Pr> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835230} normal block at 0x0000017563DD1120, 48 bytes long.
 Data: <HOME=C:\BOINC\Pr> 48 4F 4D 45 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835219} normal block at 0x0000017563DD17B0, 48 bytes long.
 Data: <TMP=C:\BOINC\Pro> 54 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 6F 
{3835208} normal block at 0x0000017563DD1040, 48 bytes long.
 Data: <TEMP=C:\BOINC\Pr> 54 45 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835197} normal block at 0x0000017563DD1890, 48 bytes long.
 Data: <TMPDIR=C:\BOINC\> 54 4D 50 44 49 52 3D 43 3A 5C 42 4F 49 4E 43 5C 
{3835166} normal block at 0x0000017563E7BDA0, 64 bytes long.
 Data: <PATH=C:\BOINC\Pr> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835155} normal block at 0x0000017563DD4B60, 160 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) : {3835152} normal block at 0x00000175623D6DF0, 8 bytes long.
 Data: <  :bu   > 00 00 3A 62 75 01 00 00 
{3834548} normal block at 0x0000017563DD4A80, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x00000175623D72F0, 8 bytes long.
 Data: <&#224;N&#221;cu   > E0 4E DD 63 75 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x00000175623E1C40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000175623C6300, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x00000175623E2E60, 16 bytes long.
 Data: <8A>bu           > 38 41 3E 62 75 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000175623E37C0, 16 bytes long.
 Data: < A>bu           > 10 41 3E 62 75 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000175623DC590, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x00000175623E3770, 16 bytes long.
 Data: <&#232;@>bu           > E8 40 3E 62 75 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000175623E2C80, 16 bytes long.
 Data: <&#192;@>bu           > C0 40 3E 62 75 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000175623E3720, 16 bytes long.
 Data: < @>bu           > 98 40 3E 62 75 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000175623E34A0, 16 bytes long.
 Data: <p@>bu           > 70 40 3E 62 75 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000175623DDD20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x00000175623E2C30, 16 bytes long.
 Data: < b<bu           > 98 62 3C 62 75 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000175623DC230, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x00000175623E2AF0, 16 bytes long.
 Data: <pb<bu           > 70 62 3C 62 75 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000175623E3400, 16 bytes long.
 Data: <Hb<bu           > 48 62 3C 62 75 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000175623E39A0, 16 bytes long.
 Data: < b<bu           > 20 62 3C 62 75 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000175623E36D0, 16 bytes long.
 Data: <&#248;a<bu           > F8 61 3C 62 75 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000175623E3310, 16 bytes long.
 Data: <&#208;a<bu           > D0 61 3C 62 75 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000175623E3090, 16 bytes long.
 Data: <&#168;a<bu           > A8 61 3C 62 75 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000175623DBAB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x00000175623E3680, 16 bytes long.
 Data: < a<bu           > 80 61 3C 62 75 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000175623C6180, 320 bytes long.
 Data: < 6>bu   &#176;&#186;=bu   > 80 36 3E 62 75 01 00 00 B0 BA 3D 62 75 01 00 00 
{271} normal block at 0x00000175623E2BE0, 16 bytes long.
 Data: <P@>bu           > 50 40 3E 62 75 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000175623E3630, 16 bytes long.
 Data: <(@>bu           > 28 40 3E 62 75 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000175623DC110, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x00000175623E3040, 16 bytes long.
 Data: < @>bu           > 00 40 3E 62 75 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000175623DBB70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x00000175623E2D20, 16 bytes long.
 Data: <H?>bu           > 48 3F 3E 62 75 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000175623E2FF0, 16 bytes long.
 Data: < ?>bu           > 20 3F 3E 62 75 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000175623E2B90, 16 bytes long.
 Data: <&#248;>>bu           > F8 3E 3E 62 75 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000175623E32C0, 16 bytes long.
 Data: <&#208;>>bu           > D0 3E 3E 62 75 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000175623E2FA0, 16 bytes long.
 Data: <&#168;>>bu           > A8 3E 3E 62 75 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000175623E2CD0, 16 bytes long.
 Data: < >>bu           > 80 3E 3E 62 75 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000175623E3540, 16 bytes long.
 Data: <&#176;&#220;=bu           > B0 DC 3D 62 75 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000175623DDCB0, 40 bytes long.
 Data: <@5>bu   &#160;&#189;&#231;cu   > 40 35 3E 62 75 01 00 00 A0 BD E7 63 75 01 00 00 
{257} normal block at 0x00000175623E2F50, 16 bytes long.
 Data: <`>>bu           > 60 3E 3E 62 75 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000175623E3270, 16 bytes long.
 Data: <8>>bu           > 38 3E 3E 62 75 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000175623DC3B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x00000175623E2E10, 16 bytes long.
 Data: < >>bu           > 10 3E 3E 62 75 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000175623E3E10, 992 bytes long.
 Data: < .>bu   &#176;&#195;=bu   > 10 2E 3E 62 75 01 00 00 B0 C3 3D 62 75 01 00 00 
{89} normal block at 0x00000175623DC0B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x00000175623D7200, 16 bytes long.
 Data: <`&#219;=bu           > 60 DB 3D 62 75 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x00000175623DDB60, 40 bytes long.
 Data: < r=bu   &#176;&#192;=bu   > 00 72 3D 62 75 01 00 00 B0 C0 3D 62 75 01 00 00 
{66} normal block at 0x00000175623D6D00, 16 bytes long.
 Data: < &#234;&#180;&#158;&#247;           > 80 EA B4 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000175623D77F0, 16 bytes long.
 Data: <@&#233;&#180;&#158;&#247;           > 40 E9 B4 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000175623D7570, 16 bytes long.
 Data: <&#248;W&#177;&#158;&#247;           > F8 57 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000175623D7A20, 16 bytes long.
 Data: <&#216;W&#177;&#158;&#247;           > D8 57 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000175623D6C60, 16 bytes long.
 Data: <P &#177;&#158;&#247;           > 50 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000175623D72A0, 16 bytes long.
 Data: <0 &#177;&#158;&#247;           > 30 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000175623D6D50, 16 bytes long.
 Data: <&#224; &#177;&#158;&#247;           > E0 02 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000175623D70C0, 16 bytes long.
 Data: <  &#177;&#158;&#247;           > 10 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000175623D7B10, 16 bytes long.
 Data: <p &#177;&#158;&#247;           > 70 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000175623D71B0, 16 bytes long.
 Data: < &#192;&#175;&#158;&#247;           > 18 C0 AF 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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