Task 38615968

Name hif2a_2_A39_A27_r0_3-QUICO_ATM_OpenFF_NAGL_hif2a_2-0-6-RND4512_2
Workunit 31567768
Created 17 Apr 2026, 17:58:13 UTC
Sent 17 Apr 2026, 17:58:14 UTC
Report deadline 22 Apr 2026, 17:58:14 UTC
Received 17 Apr 2026, 23:50:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630657
Run time 3 hours 28 min 27 sec
CPU time 3 hours 28 min 27 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 52,230.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 487.37 MB
Peak swap size 12.66 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
16:27:02 (2424): wrapper (7.9.26016): starting
16:27:02 (2424): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A27_0.pdb
QB_A39_A27_0.xml
QB_A39_A27.inpcrd
QB_A39_A27_input.yaml
QB_A39_A27.pdb
QB_A39_A27.prmtop
QB_A39_A27_sys.xml
run.bat
run.sh
16:27:03 (2424): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:27:03 (2424): 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\0\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\0\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
19:50:09 (2424): C:/Windows/system32/cmd.exe exited; CPU time 12507.234375
19:50:09 (2424): 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: 212653511 bytes.
Dumping objects ->
{3835646} normal block at 0x000001F8AE884A90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835635} normal block at 0x000001F8AE884390, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835624} normal block at 0x000001F8AE884470, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835613} normal block at 0x000001F8AE8841D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835602} normal block at 0x000001F8AE883FA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835571} normal block at 0x000001F8AE7DE710, 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) : {3835558} normal block at 0x000001F8ACA9DEE0, 8 bytes long.
 Data: <  &#167;&#172;&#248;   > 00 00 A7 AC F8 01 00 00 
{3833967} normal block at 0x000001F8ACA9DE40, 8 bytes long.
 Data: <&#160;&#222;&#168;&#172;&#248;   > A0 DE A8 AC F8 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001F8ACA91C90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001F8ACA92E30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001F8ACAA68C0, 16 bytes long.
 Data: < v&#170;&#172;&#248;           > 08 76 AA AC F8 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001F8ACAA6870, 16 bytes long.
 Data: <&#224;u&#170;&#172;&#248;           > E0 75 AA AC F8 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001F8ACAA0E10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001F8ACAA6730, 16 bytes long.
 Data: <&#184;u&#170;&#172;&#248;           > B8 75 AA AC F8 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F8ACAA7090, 16 bytes long.
 Data: < u&#170;&#172;&#248;           > 90 75 AA AC F8 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F8ACAA6780, 16 bytes long.
 Data: <hu&#170;&#172;&#248;           > 68 75 AA AC F8 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F8ACAA7130, 16 bytes long.
 Data: <@u&#170;&#172;&#248;           > 40 75 AA AC F8 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F8ACAA4740, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001F8ACAA7040, 16 bytes long.
 Data: <&#248;&#249;&#168;&#172;&#248;           > F8 F9 A8 AC F8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F8ACAA0FF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001F8ACAA6FF0, 16 bytes long.
 Data: <&#208;&#249;&#168;&#172;&#248;           > D0 F9 A8 AC F8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F8ACAA6D70, 16 bytes long.
 Data: <&#168;&#249;&#168;&#172;&#248;           > A8 F9 A8 AC F8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F8ACAA66E0, 16 bytes long.
 Data: < &#249;&#168;&#172;&#248;           > 80 F9 A8 AC F8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F8ACAA6C80, 16 bytes long.
 Data: <X&#249;&#168;&#172;&#248;           > 58 F9 A8 AC F8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F8ACAA6CD0, 16 bytes long.
 Data: <0&#249;&#168;&#172;&#248;           > 30 F9 A8 AC F8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F8ACAA67D0, 16 bytes long.
 Data: < &#249;&#168;&#172;&#248;           > 08 F9 A8 AC F8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F8ACAA0C90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000001F8ACAA6A00, 16 bytes long.
 Data: <&#224;&#248;&#168;&#172;&#248;           > E0 F8 A8 AC F8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F8ACA8F8E0, 320 bytes long.
 Data: < j&#170;&#172;&#248;     &#170;&#172;&#248;   > 00 6A AA AC F8 01 00 00 90 0C AA AC F8 01 00 00 
{279} normal block at 0x000001F8ACAA6370, 16 bytes long.
 Data: < u&#170;&#172;&#248;           > 20 75 AA AC F8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F8ACAA6C30, 16 bytes long.
 Data: <&#248;t&#170;&#172;&#248;           > F8 74 AA AC F8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F8ACAA0ED0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001F8ACAA6F50, 16 bytes long.
 Data: <&#208;t&#170;&#172;&#248;           > D0 74 AA AC F8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F8ACAA1050, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001F8ACAA6B40, 16 bytes long.
 Data: < t&#170;&#172;&#248;           > 18 74 AA AC F8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F8ACAA6D20, 16 bytes long.
 Data: <&#240;s&#170;&#172;&#248;           > F0 73 AA AC F8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F8ACAA6F00, 16 bytes long.
 Data: <&#200;s&#170;&#172;&#248;           > C8 73 AA AC F8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F8ACAA6690, 16 bytes long.
 Data: <&#160;s&#170;&#172;&#248;           > A0 73 AA AC F8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F8ACAA7180, 16 bytes long.
 Data: <xs&#170;&#172;&#248;           > 78 73 AA AC F8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F8ACAA6EB0, 16 bytes long.
 Data: <Ps&#170;&#172;&#248;           > 50 73 AA AC F8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F8ACAA64B0, 16 bytes long.
 Data: <&#208;M&#170;&#172;&#248;           > D0 4D AA AC F8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F8ACAA4DD0, 40 bytes long.
 Data: <&#176;d&#170;&#172;&#248;    &#231;}&#174;&#248;   > B0 64 AA AC F8 01 00 00 10 E7 7D AE F8 01 00 00 
{265} normal block at 0x000001F8ACAA6BE0, 16 bytes long.
 Data: <0s&#170;&#172;&#248;           > 30 73 AA AC F8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F8ACAA65F0, 16 bytes long.
 Data: < s&#170;&#172;&#248;           > 08 73 AA AC F8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F8ACAA09F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001F8ACAA6FA0, 16 bytes long.
 Data: <&#224;r&#170;&#172;&#248;           > E0 72 AA AC F8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F8ACAA72E0, 992 bytes long.
 Data: <&#160;o&#170;&#172;&#248;   &#240;	&#170;&#172;&#248;   > A0 6F AA AC F8 01 00 00 F0 09 AA AC F8 01 00 00 
{97} normal block at 0x000001F8ACAA0F30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001F8ACA9E4D0, 16 bytes long.
 Data: <&#160;K&#170;&#172;&#248;           > A0 4B AA AC F8 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001F8ACAA4BA0, 40 bytes long.
 Data: <&#208;&#228;&#169;&#172;&#248;   0 &#170;&#172;&#248;   > D0 E4 A9 AC F8 01 00 00 30 0F AA AC F8 01 00 00 
{74} normal block at 0x000001F8ACA9E980, 16 bytes long.
 Data: < &#234;&#170;&#232;&#247;           > 80 EA AA E8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001F8ACA9E700, 16 bytes long.
 Data: <@&#233;&#170;&#232;&#247;           > 40 E9 AA E8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001F8ACA9E930, 16 bytes long.
 Data: <&#248;W&#167;&#232;&#247;           > F8 57 A7 E8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001F8ACA9E1B0, 16 bytes long.
 Data: <&#216;W&#167;&#232;&#247;           > D8 57 A7 E8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F8ACA9E8E0, 16 bytes long.
 Data: <P &#167;&#232;&#247;           > 50 04 A7 E8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F8ACA9DDA0, 16 bytes long.
 Data: <0 &#167;&#232;&#247;           > 30 04 A7 E8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F8ACA9E070, 16 bytes long.
 Data: <&#224; &#167;&#232;&#247;           > E0 02 A7 E8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F8ACA9E7F0, 16 bytes long.
 Data: <  &#167;&#232;&#247;           > 10 04 A7 E8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F8ACA9E020, 16 bytes long.
 Data: <p &#167;&#232;&#247;           > 70 04 A7 E8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F8ACA9DFD0, 16 bytes long.
 Data: < &#192;&#165;&#232;&#247;           > 18 C0 A5 E8 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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