Task 38609787

Name hif2a_A02_A35_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-2-6-RND8033_0
Workunit 31562789
Created 15 Apr 2026, 2:56:39 UTC
Sent 15 Apr 2026, 2:56:43 UTC
Report deadline 20 Apr 2026, 2:56:43 UTC
Received 15 Apr 2026, 21:29:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 603954
Run time 4 hours 59 min 31 sec
CPU time 4 hours 27 min 8 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 33,169.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 483.09 MB
Peak swap size 12.61 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>7.24.5</core_client_version>
<![CDATA[
<stderr_txt>
09:30:19 (12604): wrapper (7.9.26016): starting
09:30:19 (12604): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A35_0.pdb
QB_A02_A35_0.xml
QB_A02_A35.inpcrd
QB_A02_A35_input.yaml
QB_A02_A35.pdb
QB_A02_A35.prmtop
QB_A02_A35_sys.xml
run.bat
run.sh
09:30:20 (12604): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:30:20 (12604): 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
14:29:05 (12604): C:/Windows/system32/cmd.exe exited; CPU time 16028.062500
14:29:05 (12604): 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: 250493323 bytes.
Dumping objects ->
{3835273} normal block at 0x0000023160077DD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835262} normal block at 0x00000231600774A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835251} normal block at 0x0000023160077AC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835240} normal block at 0x0000023160077900, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x0000023160077CF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835198} normal block at 0x000002315FF5CA10, 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) : {3835185} normal block at 0x000002315E2ACA20, 8 bytes long.
 Data: <  &#194;_1   > 00 00 C2 5F 31 02 00 00 
{3833951} normal block at 0x000002315E2AC160, 8 bytes long.
 Data: < <+^1   > 90 3C 2B 5E 31 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000002315E2A0D60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002315E2A19D0, 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 0x000002315E2B4610, 16 bytes long.
 Data: <H&#244;*^1           > 48 F4 2A 5E 31 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002315E2B4CF0, 16 bytes long.
 Data: < &#244;*^1           > 20 F4 2A 5E 31 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002315E2AFCC0, 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 0x000002315E2B4BB0, 16 bytes long.
 Data: <&#248;&#243;*^1           > F8 F3 2A 5E 31 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002315E2B4B60, 16 bytes long.
 Data: <&#208;&#243;*^1           > D0 F3 2A 5E 31 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002315E2B47A0, 16 bytes long.
 Data: <&#168;&#243;*^1           > A8 F3 2A 5E 31 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002315E2B46B0, 16 bytes long.
 Data: < &#243;*^1           > 80 F3 2A 5E 31 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002315E2AE0E0, 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 0x000002315E2B4A70, 16 bytes long.
 Data: <&#184;&#242;)^1           > B8 F2 29 5E 31 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002315E2AFD20, 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 0x000002315E2B4F70, 16 bytes long.
 Data: < &#242;)^1           > 90 F2 29 5E 31 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002315E2B4CA0, 16 bytes long.
 Data: <h&#242;)^1           > 68 F2 29 5E 31 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002315E2B4200, 16 bytes long.
 Data: <@&#242;)^1           > 40 F2 29 5E 31 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002315E2B4A20, 16 bytes long.
 Data: < &#242;)^1           > 18 F2 29 5E 31 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002315E2B49D0, 16 bytes long.
 Data: <&#240;&#241;)^1           > F0 F1 29 5E 31 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002315E2B4B10, 16 bytes long.
 Data: <&#200;&#241;)^1           > C8 F1 29 5E 31 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002315E2AFE40, 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 0x000002315E2B4980, 16 bytes long.
 Data: <&#160;&#241;)^1           > A0 F1 29 5E 31 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002315E29F1A0, 320 bytes long.
 Data: < I+^1   @&#254;*^1   > 80 49 2B 5E 31 02 00 00 40 FE 2A 5E 31 02 00 00 
{271} normal block at 0x000002315E2B4840, 16 bytes long.
 Data: <`&#243;*^1           > 60 F3 2A 5E 31 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002315E2B41B0, 16 bytes long.
 Data: <8&#243;*^1           > 38 F3 2A 5E 31 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002315E2B0380, 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 0x000002315E2B44D0, 16 bytes long.
 Data: < &#243;*^1           > 10 F3 2A 5E 31 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002315E2AFC60, 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 0x000002315E2B4C50, 16 bytes long.
 Data: <X&#242;*^1           > 58 F2 2A 5E 31 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002315E2B4C00, 16 bytes long.
 Data: <0&#242;*^1           > 30 F2 2A 5E 31 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002315E2B4ED0, 16 bytes long.
 Data: < &#242;*^1           > 08 F2 2A 5E 31 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002315E2B4160, 16 bytes long.
 Data: <&#224;&#241;*^1           > E0 F1 2A 5E 31 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002315E2B4E30, 16 bytes long.
 Data: <&#184;&#241;*^1           > B8 F1 2A 5E 31 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002315E2B50B0, 16 bytes long.
 Data: < &#241;*^1           > 90 F1 2A 5E 31 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002315E2B4930, 16 bytes long.
 Data: <&#224;&#231;*^1           > E0 E7 2A 5E 31 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002315E2AE7E0, 40 bytes long.
 Data: <0I+^1    &#202;&#245;_1   > 30 49 2B 5E 31 02 00 00 10 CA F5 5F 31 02 00 00 
{257} normal block at 0x000002315E2B45C0, 16 bytes long.
 Data: <p&#241;*^1           > 70 F1 2A 5E 31 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002315E2B4520, 16 bytes long.
 Data: <H&#241;*^1           > 48 F1 2A 5E 31 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002315E2AF7E0, 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 0x000002315E2B47F0, 16 bytes long.
 Data: < &#241;*^1           > 20 F1 2A 5E 31 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002315E2AF120, 992 bytes long.
 Data: <&#240;G+^1   &#224;&#247;*^1   > F0 47 2B 5E 31 02 00 00 E0 F7 2A 5E 31 02 00 00 
{89} normal block at 0x000002315E2AF720, 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 0x000002315E2AC4D0, 16 bytes long.
 Data: <0&#226;*^1           > 30 E2 2A 5E 31 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000002315E2AE230, 40 bytes long.
 Data: <&#208;&#196;*^1    &#247;*^1   > D0 C4 2A 5E 31 02 00 00 20 F7 2A 5E 31 02 00 00 
{66} normal block at 0x000002315E2AC6B0, 16 bytes long.
 Data: < &#234; (&#247;           > 80 EA 17 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002315E2ABE90, 16 bytes long.
 Data: <@&#233; (&#247;           > 40 E9 17 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002315E2AC480, 16 bytes long.
 Data: <&#248;W (&#247;           > F8 57 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002315E2AC570, 16 bytes long.
 Data: <&#216;W (&#247;           > D8 57 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002315E2ABFD0, 16 bytes long.
 Data: <P  (&#247;           > 50 04 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002315E2AC390, 16 bytes long.
 Data: <0  (&#247;           > 30 04 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002315E2ABF80, 16 bytes long.
 Data: <&#224;  (&#247;           > E0 02 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002315E2AC430, 16 bytes long.
 Data: <   (&#247;           > 10 04 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002315E2AC110, 16 bytes long.
 Data: <p  (&#247;           > 70 04 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002315E2AC1B0, 16 bytes long.
 Data: < &#192; (&#247;           > 18 C0 12 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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