Task 38611326

Name hif2a_A04_A06_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a-4-6-RND9992_1
Workunit 31563956
Created 15 Apr 2026, 18:29:15 UTC
Sent 15 Apr 2026, 18:29:18 UTC
Report deadline 20 Apr 2026, 18:29:18 UTC
Received 15 Apr 2026, 20:40:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649326
Run time 1 hours 32 min 34 sec
CPU time 1 hours 22 min 18 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 109,986.21 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 476.82 MB
Peak swap size 3.81 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:08:33 (11092): wrapper (7.9.26016): starting
20:08:33 (11092): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A06_0.pdb
QB_A04_A06_0.xml
QB_A04_A06.inpcrd
QB_A04_A06_input.yaml
QB_A04_A06.pdb
QB_A04_A06.prmtop
QB_A04_A06_sys.xml
run.bat
run.sh
20:08:34 (11092): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:08:34 (11092): 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
21:40:10 (11092): C:/Windows/system32/cmd.exe exited; CPU time 4938.906250
21:40:10 (11092): 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: 105411541 bytes.
Dumping objects ->
{3835526} normal block at 0x0000022EE47F9B60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835515} normal block at 0x0000022EE47F93F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835504} normal block at 0x0000022EE47F9310, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835493} normal block at 0x0000022EE47F97E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835482} normal block at 0x0000022EE47F9850, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835451} normal block at 0x0000022EE64EADE0, 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) : {3835438} normal block at 0x0000022EE47CE1C0, 8 bytes long.
 Data: <  x&#228;.   > 00 00 78 E4 2E 02 00 00 
{3833963} normal block at 0x0000022EE47CDCC0, 8 bytes long.
 Data: < &#218;{&#228;.   > 20 DA 7B E4 2E 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000022EE47C1450, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000022EE47C1CC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000022EE47D6D60, 16 bytes long.
 Data: <Hq}&#228;.           > 48 71 7D E4 2E 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000022EE47D64F0, 16 bytes long.
 Data: < q}&#228;.           > 20 71 7D E4 2E 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022EE47CFB30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000022EE47D6450, 16 bytes long.
 Data: <&#248;p}&#228;.           > F8 70 7D E4 2E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022EE47D6400, 16 bytes long.
 Data: <&#208;p}&#228;.           > D0 70 7D E4 2E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022EE47D6810, 16 bytes long.
 Data: <&#168;p}&#228;.           > A8 70 7D E4 2E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022EE47D68B0, 16 bytes long.
 Data: < p}&#228;.           > 80 70 7D E4 2E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022EE47D18C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000022EE47D67C0, 16 bytes long.
 Data: <X |&#228;.           > 58 0A 7C E4 2E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022EE47CF9B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000022EE47D6BD0, 16 bytes long.
 Data: <0 |&#228;.           > 30 0A 7C E4 2E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022EE47D5FA0, 16 bytes long.
 Data: <  |&#228;.           > 08 0A 7C E4 2E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022EE47D63B0, 16 bytes long.
 Data: <&#224;	|&#228;.           > E0 09 7C E4 2E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022EE47D6D10, 16 bytes long.
 Data: <&#184;	|&#228;.           > B8 09 7C E4 2E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022EE47D6C20, 16 bytes long.
 Data: < 	|&#228;.           > 90 09 7C E4 2E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022EE47D6770, 16 bytes long.
 Data: <h	|&#228;.           > 68 09 7C E4 2E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022EE47CFEF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000022EE47D5E60, 16 bytes long.
 Data: <@	|&#228;.           > 40 09 7C E4 2E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022EE47C0940, 320 bytes long.
 Data: <`^}&#228;.   &#240;&#254;|&#228;.   > 60 5E 7D E4 2E 02 00 00 F0 FE 7C E4 2E 02 00 00 
{277} normal block at 0x0000022EE47D6040, 16 bytes long.
 Data: <`p}&#228;.           > 60 70 7D E4 2E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022EE47D6AE0, 16 bytes long.
 Data: <8p}&#228;.           > 38 70 7D E4 2E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022EE47CFCB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000022EE47D6A90, 16 bytes long.
 Data: < p}&#228;.           > 10 70 7D E4 2E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022EE47D02B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000022EE47D6720, 16 bytes long.
 Data: <Xo}&#228;.           > 58 6F 7D E4 2E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022EE47D6180, 16 bytes long.
 Data: <0o}&#228;.           > 30 6F 7D E4 2E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022EE47D66D0, 16 bytes long.
 Data: < o}&#228;.           > 08 6F 7D E4 2E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022EE47D6090, 16 bytes long.
 Data: <&#224;n}&#228;.           > E0 6E 7D E4 2E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022EE47D6860, 16 bytes long.
 Data: <&#184;n}&#228;.           > B8 6E 7D E4 2E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022EE47D5EB0, 16 bytes long.
 Data: < n}&#228;.           > 90 6E 7D E4 2E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022EE47D6680, 16 bytes long.
 Data: <&#208; }&#228;.           > D0 1B 7D E4 2E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022EE47D1BD0, 40 bytes long.
 Data: < f}&#228;.   &#224;&#173;N&#230;.   > 80 66 7D E4 2E 02 00 00 E0 AD 4E E6 2E 02 00 00 
{263} normal block at 0x0000022EE47D6130, 16 bytes long.
 Data: <pn}&#228;.           > 70 6E 7D E4 2E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022EE47D65E0, 16 bytes long.
 Data: <Hn}&#228;.           > 48 6E 7D E4 2E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022EE47D0010, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000022EE47D6360, 16 bytes long.
 Data: < n}&#228;.           > 20 6E 7D E4 2E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022EE47D6E20, 992 bytes long.
 Data: <`c}&#228;.     }&#228;.   > 60 63 7D E4 2E 02 00 00 10 00 7D E4 2E 02 00 00 
{95} normal block at 0x0000022EE47CFA70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000022EE47CDF40, 16 bytes long.
 Data: <  }&#228;.           > 90 1D 7D E4 2E 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000022EE47D1D90, 40 bytes long.
 Data: <@&#223;|&#228;.   p&#250;|&#228;.   > 40 DF 7C E4 2E 02 00 00 70 FA 7C E4 2E 02 00 00 
{72} normal block at 0x0000022EE47CD8B0, 16 bytes long.
 Data: < &#234;T&#231;&#246;           > 80 EA 54 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000022EE47CD540, 16 bytes long.
 Data: <@&#233;T&#231;&#246;           > 40 E9 54 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000022EE47CD680, 16 bytes long.
 Data: <&#248;WQ&#231;&#246;           > F8 57 51 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022EE47CE440, 16 bytes long.
 Data: <&#216;WQ&#231;&#246;           > D8 57 51 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022EE47CE030, 16 bytes long.
 Data: <P Q&#231;&#246;           > 50 04 51 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022EE47CDD10, 16 bytes long.
 Data: <0 Q&#231;&#246;           > 30 04 51 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022EE47CDF90, 16 bytes long.
 Data: <&#224; Q&#231;&#246;           > E0 02 51 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022EE47CE170, 16 bytes long.
 Data: <  Q&#231;&#246;           > 10 04 51 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022EE47CE120, 16 bytes long.
 Data: <p Q&#231;&#246;           > 70 04 51 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022EE47CDC20, 16 bytes long.
 Data: < &#192;O&#231;&#246;           > 18 C0 4F E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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