Task 38621525

Name hif2a_2_A38_A40_r0_3-QUICO_ATM_OpenFF_NAGL_hif2a_2-3-6-RND8796_0
Workunit 31572394
Created 20 Apr 2026, 9:58:40 UTC
Sent 20 Apr 2026, 9:58:47 UTC
Report deadline 25 Apr 2026, 9:58:47 UTC
Received 20 Apr 2026, 22:25:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 592673
Run time 3 hours 36 min 13 sec
CPU time 2 hours 30 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,994.97 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 431.93 MB
Peak swap size 6.51 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
20:50:29 (5904): wrapper (7.9.26016): starting
20:50:29 (5904): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A38_A40_0.pdb
QB_A38_A40_0.xml
QB_A38_A40.inpcrd
QB_A38_A40_input.yaml
QB_A38_A40.pdb
QB_A38_A40.prmtop
QB_A38_A40_sys.xml
run.bat
run.sh
20:50:31 (5904): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:50:31 (5904): 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\24\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\24\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
00:23:13 (5904): C:/Windows/system32/cmd.exe exited; CPU time 9053.875000
00:23:13 (5904): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 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: 163816235 bytes.
Dumping objects ->
{3835326} normal block at 0x0000023A820D44C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835315} normal block at 0x0000023A820D46F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835304} normal block at 0x0000023A820D4290, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835293} normal block at 0x0000023A820D4ED0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835282} normal block at 0x0000023A820D4610, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835251} normal block at 0x0000023A83C7B230, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x0000023A820A9530, 200 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) : {3835237} normal block at 0x0000023A820B01D0, 8 bytes long.
 Data: <   &#130;:   > 00 00 05 82 3A 02 00 00 
{3834587} normal block at 0x0000023A820A8870, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x0000023A820B0180, 8 bytes long.
 Data: < \&#214; :   > 00 5C D6 83 3A 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000023A820B0940, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023A82095CE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000023A820A5F80, 16 bytes long.
 Data: <(  &#130;:           > 28 1E 0B 82 3A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023A820A68E0, 16 bytes long.
 Data: <   &#130;:           > 00 1E 0B 82 3A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023A820AC5F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000023A820A6840, 16 bytes long.
 Data: <&#216;  &#130;:           > D8 1D 0B 82 3A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023A820A5EE0, 16 bytes long.
 Data: <&#176;  &#130;:           > B0 1D 0B 82 3A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023A820A5E90, 16 bytes long.
 Data: <   &#130;:           > 88 1D 0B 82 3A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023A820A5E40, 16 bytes long.
 Data: <`  &#130;:           > 60 1D 0B 82 3A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023A820AB030, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000023A820A5F30, 16 bytes long.
 Data: <x\	&#130;:           > 78 5C 09 82 3A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023A820AC470, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000023A820A6750, 16 bytes long.
 Data: <P\	&#130;:           > 50 5C 09 82 3A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023A820A5DF0, 16 bytes long.
 Data: <(\	&#130;:           > 28 5C 09 82 3A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023A820A6890, 16 bytes long.
 Data: < \	&#130;:           > 00 5C 09 82 3A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023A820A5CB0, 16 bytes long.
 Data: <&#216;[	&#130;:           > D8 5B 09 82 3A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023A820B0270, 16 bytes long.
 Data: <&#176;[	&#130;:           > B0 5B 09 82 3A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023A820B00E0, 16 bytes long.
 Data: < [	&#130;:           > 88 5B 09 82 3A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023A820ACA70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000023A820B0540, 16 bytes long.
 Data: <`[	&#130;:           > 60 5B 09 82 3A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023A82095B60, 320 bytes long.
 Data: <@  &#130;:   p&#202; &#130;:   > 40 05 0B 82 3A 02 00 00 70 CA 0A 82 3A 02 00 00 
{269} normal block at 0x0000023A820B0360, 16 bytes long.
 Data: <@  &#130;:           > 40 1D 0B 82 3A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023A820AFFA0, 16 bytes long.
 Data: <   &#130;:           > 18 1D 0B 82 3A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023A820AC890, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000023A820AFF00, 16 bytes long.
 Data: <&#240;  &#130;:           > F0 1C 0B 82 3A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023A820ACE90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000023A820B0630, 16 bytes long.
 Data: <8  &#130;:           > 38 1C 0B 82 3A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023A820B0040, 16 bytes long.
 Data: <   &#130;:           > 10 1C 0B 82 3A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023A820AFF50, 16 bytes long.
 Data: <&#232;  &#130;:           > E8 1B 0B 82 3A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023A820B0220, 16 bytes long.
 Data: <&#192;  &#130;:           > C0 1B 0B 82 3A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023A820B04F0, 16 bytes long.
 Data: <   &#130;:           > 98 1B 0B 82 3A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023A820B04A0, 16 bytes long.
 Data: <p  &#130;:           > 70 1B 0B 82 3A 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000023A820B0590, 16 bytes long.
 Data: < &#174; &#130;:           > 00 AE 0A 82 3A 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000023A820AAE00, 40 bytes long.
 Data: <   &#130;:   0 &#199; :   > 90 05 0B 82 3A 02 00 00 30 B2 C7 83 3A 02 00 00 
{255} normal block at 0x0000023A820B0130, 16 bytes long.
 Data: <P  &#130;:           > 50 1B 0B 82 3A 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000023A820B0450, 16 bytes long.
 Data: <(  &#130;:           > 28 1B 0B 82 3A 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000023A820ACD70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000023A820B0090, 16 bytes long.
 Data: <   &#130;:           > 00 1B 0B 82 3A 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000023A820B1B00, 992 bytes long.
 Data: <   &#130;:   p&#205; &#130;:   > 90 00 0B 82 3A 02 00 00 70 CD 0A 82 3A 02 00 00 
{87} normal block at 0x0000023A820ACE30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000023A820A5C10, 16 bytes long.
 Data: <&#192;&#175; &#130;:           > C0 AF 0A 82 3A 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000023A820AAFC0, 40 bytes long.
 Data: < \ &#130;:   0&#206; &#130;:   > 10 5C 0A 82 3A 02 00 00 30 CE 0A 82 3A 02 00 00 
{64} normal block at 0x0000023A820A67A0, 16 bytes long.
 Data: < &#234;>%&#246;           > 80 EA 3E 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023A820A61B0, 16 bytes long.
 Data: <@&#233;>%&#246;           > 40 E9 3E 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023A820A5D50, 16 bytes long.
 Data: <&#248;W;%&#246;           > F8 57 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023A820A6110, 16 bytes long.
 Data: <&#216;W;%&#246;           > D8 57 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023A820A6660, 16 bytes long.
 Data: <P ;%&#246;           > 50 04 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000023A820A65C0, 16 bytes long.
 Data: <0 ;%&#246;           > 30 04 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000023A820A5FD0, 16 bytes long.
 Data: <&#224; ;%&#246;           > E0 02 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000023A820A69D0, 16 bytes long.
 Data: <  ;%&#246;           > 10 04 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000023A820A6B60, 16 bytes long.
 Data: <p ;%&#246;           > 70 04 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000023A820A6430, 16 bytes long.
 Data: < &#192;9%&#246;           > 18 C0 39 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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