Task 38611911

Name hif2a_A27_A05_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a-3-6-RND5977_0
Workunit 31564578
Created 16 Apr 2026, 0:51:12 UTC
Sent 16 Apr 2026, 0:51:13 UTC
Report deadline 21 Apr 2026, 0:51:13 UTC
Received 16 Apr 2026, 9:41:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651346
Run time 4 hours 35 min 3 sec
CPU time 3 hours 46 min 41 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,331.45 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 440.85 MB
Peak swap size 12.53 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:56:52 (2992): wrapper (7.9.26016): starting
23:56:52 (2992): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A05_0.pdb
QB_A27_A05_0.xml
QB_A27_A05.inpcrd
QB_A27_A05_input.yaml
QB_A27_A05.pdb
QB_A27_A05.prmtop
QB_A27_A05_sys.xml
run.bat
run.sh
23:56:54 (2992): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:56:54 (2992): 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
04:31:17 (2992): C:/Windows/system32/cmd.exe exited; CPU time 13601.921875
04:31:17 (2992): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 195946715 bytes.
Dumping objects ->
{3835568} normal block at 0x000001AAD2693280, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835557} normal block at 0x000001AAD2692E90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835546} normal block at 0x000001AAD2693210, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835535} normal block at 0x000001AAD26930C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835524} normal block at 0x000001AAD2692F70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835493} normal block at 0x000001AAD4485040, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835482} normal block at 0x000001AAD26BA950, 235 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) : {3835479} normal block at 0x000001AAD268DAF0, 8 bytes long.
 Data: <  &#180;&#210;&#170;   > 00 00 B4 D2 AA 01 00 00 
{3834703} normal block at 0x000001AAD267B7B0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001AAD268D000, 8 bytes long.
 Data: < &#213;g&#210;&#170;   > 00 D5 67 D2 AA 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001AAD26808F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001AAD2681C20, 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 0x000001AAD2694200, 16 bytes long.
 Data: <&#216;Oi&#210;&#170;           > D8 4F 69 D2 AA 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001AAD26947F0, 16 bytes long.
 Data: <&#176;Oi&#210;&#170;           > B0 4F 69 D2 AA 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001AAD2690BC0, 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 0x000001AAD26941B0, 16 bytes long.
 Data: < Oi&#210;&#170;           > 88 4F 69 D2 AA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001AAD2694160, 16 bytes long.
 Data: <`Oi&#210;&#170;           > 60 4F 69 D2 AA 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001AAD2694110, 16 bytes long.
 Data: <8Oi&#210;&#170;           > 38 4F 69 D2 AA 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001AAD26939E0, 16 bytes long.
 Data: < Oi&#210;&#170;           > 10 4F 69 D2 AA 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001AAD267C470, 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 0x000001AAD2694570, 16 bytes long.
 Data: <X&#240;g&#210;&#170;           > 58 F0 67 D2 AA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001AAD2690A40, 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 0x000001AAD2694520, 16 bytes long.
 Data: <0&#240;g&#210;&#170;           > 30 F0 67 D2 AA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001AAD2694340, 16 bytes long.
 Data: < &#240;g&#210;&#170;           > 08 F0 67 D2 AA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001AAD2693CB0, 16 bytes long.
 Data: <&#224;&#239;g&#210;&#170;           > E0 EF 67 D2 AA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001AAD2693C60, 16 bytes long.
 Data: <&#184;&#239;g&#210;&#170;           > B8 EF 67 D2 AA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001AAD2693EE0, 16 bytes long.
 Data: < &#239;g&#210;&#170;           > 90 EF 67 D2 AA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001AAD2693BC0, 16 bytes long.
 Data: <h&#239;g&#210;&#170;           > 68 EF 67 D2 AA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001AAD26909E0, 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 0x000001AAD2693D00, 16 bytes long.
 Data: <@&#239;g&#210;&#170;           > 40 EF 67 D2 AA 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001AAD267EF40, 320 bytes long.
 Data: < =i&#210;&#170;   &#224;	i&#210;&#170;   > 00 3D 69 D2 AA 01 00 00 E0 09 69 D2 AA 01 00 00 
{273} normal block at 0x000001AAD2693DA0, 16 bytes long.
 Data: <&#240;Ni&#210;&#170;           > F0 4E 69 D2 AA 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001AAD2694070, 16 bytes long.
 Data: <&#200;Ni&#210;&#170;           > C8 4E 69 D2 AA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001AAD2691280, 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 0x000001AAD26944D0, 16 bytes long.
 Data: <&#160;Ni&#210;&#170;           > A0 4E 69 D2 AA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001AAD2690F20, 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 0x000001AAD26946B0, 16 bytes long.
 Data: <&#232;Mi&#210;&#170;           > E8 4D 69 D2 AA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001AAD2694750, 16 bytes long.
 Data: <&#192;Mi&#210;&#170;           > C0 4D 69 D2 AA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001AAD2694840, 16 bytes long.
 Data: < Mi&#210;&#170;           > 98 4D 69 D2 AA 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001AAD2693990, 16 bytes long.
 Data: <pMi&#210;&#170;           > 70 4D 69 D2 AA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001AAD2693FD0, 16 bytes long.
 Data: <HMi&#210;&#170;           > 48 4D 69 D2 AA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001AAD2693F80, 16 bytes long.
 Data: < Mi&#210;&#170;           > 20 4D 69 D2 AA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001AAD26940C0, 16 bytes long.
 Data: < &#225;g&#210;&#170;           > 20 E1 67 D2 AA 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001AAD267E120, 40 bytes long.
 Data: <&#192;@i&#210;&#170;   @PH&#212;&#170;   > C0 40 69 D2 AA 01 00 00 40 50 48 D4 AA 01 00 00 
{259} normal block at 0x000001AAD2694020, 16 bytes long.
 Data: < Mi&#210;&#170;           > 00 4D 69 D2 AA 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001AAD2693F30, 16 bytes long.
 Data: <&#216;Li&#210;&#170;           > D8 4C 69 D2 AA 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001AAD2691040, 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 0x000001AAD2694430, 16 bytes long.
 Data: <&#176;Li&#210;&#170;           > B0 4C 69 D2 AA 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001AAD2694CB0, 992 bytes long.
 Data: <0Di&#210;&#170;   @ i&#210;&#170;   > 30 44 69 D2 AA 01 00 00 40 10 69 D2 AA 01 00 00 
{91} normal block at 0x000001AAD26905C0, 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 0x000001AAD268DD70, 16 bytes long.
 Data: < &#174;g&#210;&#170;           > 80 AE 67 D2 AA 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001AAD267AE80, 40 bytes long.
 Data: <p&#221;h&#210;&#170;   &#192; i&#210;&#170;   > 70 DD 68 D2 AA 01 00 00 C0 05 69 D2 AA 01 00 00 
{68} normal block at 0x000001AAD268D190, 16 bytes long.
 Data: < &#234;&#147;&#217;&#247;           > 80 EA 93 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001AAD268D7D0, 16 bytes long.
 Data: <@&#233;&#147;&#217;&#247;           > 40 E9 93 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001AAD268D640, 16 bytes long.
 Data: <&#248;W &#217;&#247;           > F8 57 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001AAD268CFB0, 16 bytes long.
 Data: <&#216;W &#217;&#247;           > D8 57 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001AAD268D870, 16 bytes long.
 Data: <P  &#217;&#247;           > 50 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001AAD268D910, 16 bytes long.
 Data: <0  &#217;&#247;           > 30 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001AAD268D0F0, 16 bytes long.
 Data: <&#224;  &#217;&#247;           > E0 02 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001AAD268CF10, 16 bytes long.
 Data: <   &#217;&#247;           > 10 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001AAD268D780, 16 bytes long.
 Data: <p  &#217;&#247;           > 70 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001AAD268D4B0, 16 bytes long.
 Data: < &#192;&#142;&#217;&#247;           > 18 C0 8E D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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