Task 38620927

Name p38_2_A07_A08_r0_5-QUICO_ATM_GAFF2_NAGL_p38_2-4-6-RND6117_0
Workunit 31572021
Created 19 Apr 2026, 13:45:11 UTC
Sent 19 Apr 2026, 13:45:16 UTC
Report deadline 24 Apr 2026, 13:45:16 UTC
Received 20 Apr 2026, 17:19:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 636922
Run time 4 hours 28 min 9 sec
CPU time 4 hours 28 min 9 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,984.33 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 708.63 MB
Peak swap size 12.83 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:45:58 (42524): wrapper (7.9.26016): starting
09:45:58 (42524): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A08_0.pdb
QB_A07_A08_0.xml
QB_A07_A08.inpcrd
QB_A07_A08_input.yaml
QB_A07_A08.pdb
QB_A07_A08.prmtop
QB_A07_A08_sys.xml
run.bat
run.sh
09:45:59 (42524): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:45:59 (42524): 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
14:09:50 (42524): C:/Windows/system32/cmd.exe exited; CPU time 16089.578125
14:09:50 (42524): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 278546773 bytes.
Dumping objects ->
{3835594} normal block at 0x0000019EE72116B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835583} normal block at 0x0000019EE7210F40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835572} normal block at 0x0000019EE7210D10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835561} normal block at 0x0000019EE7210990, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835550} normal block at 0x0000019EE7210920, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835519} normal block at 0x0000019EE7312D40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835508} normal block at 0x0000019EE7326EC0, 102 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) : {3835505} normal block at 0x0000019EE555E5E0, 8 bytes long.
 Data: <  &#149;&#229;&#158;   > 00 00 95 E5 9E 01 00 00 
{3834715} normal block at 0x0000019EE7327180, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833969} normal block at 0x0000019EE555E400, 8 bytes long.
 Data: < 1X&#229;&#158;   > 00 31 58 E5 9E 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000019EE554D900, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000019EE5548EE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x0000019EE555E7C0, 16 bytes long.
 Data: < &#246;U&#229;&#158;           > 98 F6 55 E5 9E 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000019EE555E680, 16 bytes long.
 Data: <p&#246;U&#229;&#158;           > 70 F6 55 E5 9E 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000019EE5558FF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x0000019EE555E770, 16 bytes long.
 Data: <H&#246;U&#229;&#158;           > 48 F6 55 E5 9E 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000019EE555E9F0, 16 bytes long.
 Data: < &#246;U&#229;&#158;           > 20 F6 55 E5 9E 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000019EE555E950, 16 bytes long.
 Data: <&#248;&#245;U&#229;&#158;           > F8 F5 55 E5 9E 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000019EE555F300, 16 bytes long.
 Data: <&#208;&#245;U&#229;&#158;           > D0 F5 55 E5 9E 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000019EE555A690, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x0000019EE555F2B0, 16 bytes long.
 Data: <&#248;&#167;T&#229;&#158;           > F8 A7 54 E5 9E 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019EE5559530, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x0000019EE555E590, 16 bytes long.
 Data: <&#208;&#167;T&#229;&#158;           > D0 A7 54 E5 9E 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019EE555E450, 16 bytes long.
 Data: <&#168;&#167;T&#229;&#158;           > A8 A7 54 E5 9E 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019EE555E8B0, 16 bytes long.
 Data: < &#167;T&#229;&#158;           > 80 A7 54 E5 9E 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000019EE555ECC0, 16 bytes long.
 Data: <X&#167;T&#229;&#158;           > 58 A7 54 E5 9E 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019EE555F260, 16 bytes long.
 Data: <0&#167;T&#229;&#158;           > 30 A7 54 E5 9E 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019EE555EAE0, 16 bytes long.
 Data: < &#167;T&#229;&#158;           > 08 A7 54 E5 9E 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019EE5559230, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x0000019EE555E720, 16 bytes long.
 Data: <&#224;&#166;T&#229;&#158;           > E0 A6 54 E5 9E 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019EE554A6E0, 320 bytes long.
 Data: < &#231;U&#229;&#158;   0&#146;U&#229;&#158;   > 20 E7 55 E5 9E 01 00 00 30 92 55 E5 9E 01 00 00 
{280} normal block at 0x0000019EE555F0D0, 16 bytes long.
 Data: <&#176;&#245;U&#229;&#158;           > B0 F5 55 E5 9E 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019EE555F120, 16 bytes long.
 Data: < &#245;U&#229;&#158;           > 88 F5 55 E5 9E 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019EE5558F90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x0000019EE555EC20, 16 bytes long.
 Data: <`&#245;U&#229;&#158;           > 60 F5 55 E5 9E 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019EE55594D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x0000019EE555EFE0, 16 bytes long.
 Data: <&#168;&#244;U&#229;&#158;           > A8 F4 55 E5 9E 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019EE555E6D0, 16 bytes long.
 Data: < &#244;U&#229;&#158;           > 80 F4 55 E5 9E 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019EE555EC70, 16 bytes long.
 Data: <X&#244;U&#229;&#158;           > 58 F4 55 E5 9E 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019EE555E630, 16 bytes long.
 Data: <0&#244;U&#229;&#158;           > 30 F4 55 E5 9E 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000019EE555F030, 16 bytes long.
 Data: < &#244;U&#229;&#158;           > 08 F4 55 E5 9E 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019EE555E3B0, 16 bytes long.
 Data: <&#224;&#243;U&#229;&#158;           > E0 F3 55 E5 9E 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019EE555F080, 16 bytes long.
 Data: < &#166;U&#229;&#158;           > 20 A6 55 E5 9E 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019EE555A620, 40 bytes long.
 Data: < &#240;U&#229;&#158;   @-1&#231;&#158;   > 80 F0 55 E5 9E 01 00 00 40 2D 31 E7 9E 01 00 00 
{266} normal block at 0x0000019EE555EB30, 16 bytes long.
 Data: <&#192;&#243;U&#229;&#158;           > C0 F3 55 E5 9E 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019EE555E540, 16 bytes long.
 Data: < &#243;U&#229;&#158;           > 98 F3 55 E5 9E 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019EE5558ED0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x0000019EE555EEF0, 16 bytes long.
 Data: <p&#243;U&#229;&#158;           > 70 F3 55 E5 9E 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019EE555F370, 992 bytes long.
 Data: <&#240;&#238;U&#229;&#158;   &#208;&#142;U&#229;&#158;   > F0 EE 55 E5 9E 01 00 00 D0 8E 55 E5 9E 01 00 00 
{98} normal block at 0x0000019EE5558C30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x0000019EE554C240, 16 bytes long.
 Data: <P&#168;U&#229;&#158;           > 50 A8 55 E5 9E 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x0000019EE555A850, 40 bytes long.
 Data: <@&#194;T&#229;&#158;   0&#140;U&#229;&#158;   > 40 C2 54 E5 9E 01 00 00 30 8C 55 E5 9E 01 00 00 
{75} normal block at 0x0000019EE554C1F0, 16 bytes long.
 Data: < &#234;0 &#247;           > 80 EA 30 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000019EE554C1A0, 16 bytes long.
 Data: <@&#233;0 &#247;           > 40 E9 30 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000019EE554BAC0, 16 bytes long.
 Data: <&#248;W- &#247;           > F8 57 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000019EE554C420, 16 bytes long.
 Data: <&#216;W- &#247;           > D8 57 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000019EE554C150, 16 bytes long.
 Data: <P - &#247;           > 50 04 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000019EE554C060, 16 bytes long.
 Data: <0 - &#247;           > 30 04 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000019EE554C010, 16 bytes long.
 Data: <&#224; - &#247;           > E0 02 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000019EE554BFC0, 16 bytes long.
 Data: <  - &#247;           > 10 04 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019EE554BC00, 16 bytes long.
 Data: <p - &#247;           > 70 04 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019EE554BB60, 16 bytes long.
 Data: < &#192;+ &#247;           > 18 C0 2B 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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