Task 38609592

Name hif2a_A39_A30_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a-2-6-RND1721_1
Workunit 31562615
Created 15 Apr 2026, 1:03:53 UTC
Sent 15 Apr 2026, 1:04:07 UTC
Report deadline 20 Apr 2026, 1:04:07 UTC
Received 15 Apr 2026, 4:37:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 541853
Run time 2 hours 44 min 24 sec
CPU time 2 hours 37 min 8 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,934.42 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 454.38 MB
Peak swap size 3.51 GB
Peak disk usage 3.46 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:54:23 (26104): wrapper (7.9.26016): starting
03:54:23 (26104): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A30_0.pdb
QB_A39_A30_0.xml
QB_A39_A30.inpcrd
QB_A39_A30_input.yaml
QB_A39_A30.pdb
QB_A39_A30.prmtop
QB_A39_A30_sys.xml
run.bat
run.sh
03:54:24 (26104): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:54:24 (26104): 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 'D:\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 'D:\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
06:37:32 (26104): C:/Windows/system32/cmd.exe exited; CPU time 9428.593750
06:37:32 (26104): 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: 219731323 bytes.
Dumping objects ->
{3835489} normal block at 0x000001B4ADFA0F40, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835478} normal block at 0x000001B4ADFA0ED0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835467} normal block at 0x000001B4ADFA0E60, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835456} normal block at 0x000001B4ADFA1480, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835445} normal block at 0x000001B4ADFA0FB0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835414} normal block at 0x000001B4AC5D9520, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835401} normal block at 0x000001B4AC5B4AA0, 8 bytes long.
 Data: <  W&#172;&#180;   > 00 00 57 AC B4 01 00 00 
{3833967} normal block at 0x000001B4AC5B4C80, 8 bytes long.
 Data: <P&#228;&#250;&#173;&#180;   > 50 E4 FA AD B4 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001B4AC5AEF70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001B4AC59E580, 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 0x000001B4AC5B5270, 16 bytes long.
 Data: <H\[&#172;&#180;           > 48 5C 5B AC B4 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001B4AC5B51D0, 16 bytes long.
 Data: < \[&#172;&#180;           > 20 5C 5B AC B4 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001B4AC5ACC60, 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 0x000001B4AC5B5180, 16 bytes long.
 Data: <&#248;[[&#172;&#180;           > F8 5B 5B AC B4 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B4AC5B4960, 16 bytes long.
 Data: <&#208;[[&#172;&#180;           > D0 5B 5B AC B4 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B4AC5B5040, 16 bytes long.
 Data: <&#168;[[&#172;&#180;           > A8 5B 5B AC B4 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B4AC5B4D70, 16 bytes long.
 Data: < [[&#172;&#180;           > 80 5B 5B AC B4 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B4AC5ADEC0, 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 0x000001B4AC5B5860, 16 bytes long.
 Data: <&#168;&#188;Y&#172;&#180;           > A8 BC 59 AC B4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B4AC5AD740, 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 0x000001B4AC5B56D0, 16 bytes long.
 Data: < &#188;Y&#172;&#180;           > 80 BC 59 AC B4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B4AC5B4FF0, 16 bytes long.
 Data: <X&#188;Y&#172;&#180;           > 58 BC 59 AC B4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B4AC5B5310, 16 bytes long.
 Data: <0&#188;Y&#172;&#180;           > 30 BC 59 AC B4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B4AC5B5810, 16 bytes long.
 Data: < &#188;Y&#172;&#180;           > 08 BC 59 AC B4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B4AC5B4FA0, 16 bytes long.
 Data: <&#224;&#187;Y&#172;&#180;           > E0 BB 59 AC B4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B4AC5B5130, 16 bytes long.
 Data: <&#184;&#187;Y&#172;&#180;           > B8 BB 59 AC B4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B4AC5AD080, 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 0x000001B4AC5B5680, 16 bytes long.
 Data: < &#187;Y&#172;&#180;           > 90 BB 59 AC B4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B4AC59BB90, 320 bytes long.
 Data: < V[&#172;&#180;    &#208;Z&#172;&#180;   > 80 56 5B AC B4 01 00 00 80 D0 5A AC B4 01 00 00 
{279} normal block at 0x000001B4AC5B4D20, 16 bytes long.
 Data: <`[[&#172;&#180;           > 60 5B 5B AC B4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B4AC5B50E0, 16 bytes long.
 Data: <8[[&#172;&#180;           > 38 5B 5B AC B4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B4AC5ACD80, 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 0x000001B4AC5B5540, 16 bytes long.
 Data: < [[&#172;&#180;           > 10 5B 5B AC B4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B4AC5AD680, 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 0x000001B4AC5B4C30, 16 bytes long.
 Data: <XZ[&#172;&#180;           > 58 5A 5B AC B4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B4AC5B52C0, 16 bytes long.
 Data: <0Z[&#172;&#180;           > 30 5A 5B AC B4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B4AC5B4A00, 16 bytes long.
 Data: < Z[&#172;&#180;           > 08 5A 5B AC B4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B4AC5B5770, 16 bytes long.
 Data: <&#224;Y[&#172;&#180;           > E0 59 5B AC B4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B4AC5B58B0, 16 bytes long.
 Data: <&#184;Y[&#172;&#180;           > B8 59 5B AC B4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B4AC5B5630, 16 bytes long.
 Data: < Y[&#172;&#180;           > 90 59 5B AC B4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B4AC5B4EB0, 16 bytes long.
 Data: <p&#221;Z&#172;&#180;           > 70 DD 5A AC B4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B4AC5ADD70, 40 bytes long.
 Data: <&#176;N[&#172;&#180;    &#149;]&#172;&#180;   > B0 4E 5B AC B4 01 00 00 20 95 5D AC B4 01 00 00 
{265} normal block at 0x000001B4AC5B4E10, 16 bytes long.
 Data: <pY[&#172;&#180;           > 70 59 5B AC B4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B4AC5B55E0, 16 bytes long.
 Data: <HY[&#172;&#180;           > 48 59 5B AC B4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B4AC5ACB40, 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 0x000001B4AC5B57C0, 16 bytes long.
 Data: < Y[&#172;&#180;           > 20 59 5B AC B4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B4AC5B5920, 992 bytes long.
 Data: <&#192;W[&#172;&#180;   @&#203;Z&#172;&#180;   > C0 57 5B AC B4 01 00 00 40 CB 5A AC B4 01 00 00 
{97} normal block at 0x000001B4AC5AD2C0, 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 0x000001B4AC5A8920, 16 bytes long.
 Data: < &#217;Z&#172;&#180;           > 10 D9 5A AC B4 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001B4AC5AD910, 40 bytes long.
 Data: < &#137;Z&#172;&#180;   &#192;&#210;Z&#172;&#180;   > 20 89 5A AC B4 01 00 00 C0 D2 5A AC B4 01 00 00 
{74} normal block at 0x000001B4AC5A7F20, 16 bytes long.
 Data: < &#234;@&#150;&#246;           > 80 EA 40 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001B4AC5A7CA0, 16 bytes long.
 Data: <@&#233;@&#150;&#246;           > 40 E9 40 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001B4AC5A8A60, 16 bytes long.
 Data: <&#248;W=&#150;&#246;           > F8 57 3D 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001B4AC5A7CF0, 16 bytes long.
 Data: <&#216;W=&#150;&#246;           > D8 57 3D 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001B4AC5A8290, 16 bytes long.
 Data: <P =&#150;&#246;           > 50 04 3D 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B4AC5A8330, 16 bytes long.
 Data: <0 =&#150;&#246;           > 30 04 3D 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B4AC5A8560, 16 bytes long.
 Data: <&#224; =&#150;&#246;           > E0 02 3D 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B4AC5A7ED0, 16 bytes long.
 Data: <  =&#150;&#246;           > 10 04 3D 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B4AC5A7D90, 16 bytes long.
 Data: <p =&#150;&#246;           > 70 04 3D 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B4AC5A8100, 16 bytes long.
 Data: < &#192;;&#150;&#246;           > 18 C0 3B 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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