Task 38618169

Name p38_2_A31_A33_r0_2-QUICO_ATM_GAFF2_NAGL_p38_2-2-6-RND9944_0
Workunit 31569710
Created 18 Apr 2026, 10:32:35 UTC
Sent 18 Apr 2026, 10:32:48 UTC
Report deadline 23 Apr 2026, 10:32:48 UTC
Received 20 Apr 2026, 10:08:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618086
Run time 12 hours 3 min 14 sec
CPU time 10 hours 24 min 8 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,340.35 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 737.23 MB
Peak swap size 8.40 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:01:06 (31316): wrapper (7.9.26016): starting
03:01:06 (31316): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A33_0.pdb
QB_A31_A33_0.xml
QB_A31_A33.inpcrd
QB_A31_A33_input.yaml
QB_A31_A33.pdb
QB_A31_A33.prmtop
QB_A31_A33_sys.xml
run.bat
run.sh
03:01:07 (31316): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:01:07 (31316): 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
15:03:57 (31316): C:/Windows/system32/cmd.exe exited; CPU time 37448.796875
15:03:57 (31316): 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: 765531059 bytes.
Dumping objects ->
{3835460} normal block at 0x000001DB3AE6D890, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835449} normal block at 0x000001DB3AE6D970, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835438} normal block at 0x000001DB3AE6D660, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835427} normal block at 0x000001DB39145570, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835416} normal block at 0x000001DB39145500, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835385} normal block at 0x000001DB3AEB8C40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835374} normal block at 0x000001DB3AED0090, 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) : {3835371} normal block at 0x000001DB3913E750, 8 bytes long.
 Data: <   9&#219;   > 00 00 11 39 DB 01 00 00 
{3834656} normal block at 0x000001DB3AECFA60, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x000001DB3913DF80, 8 bytes long.
 Data: < H&#241;:&#219;   > 90 48 F1 3A DB 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001DB39141E60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001DB39136860, 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 0x000001DB39146790, 16 bytes long.
 Data: <8t 9&#219;           > 38 74 14 39 DB 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001DB39146740, 16 bytes long.
 Data: < t 9&#219;           > 10 74 14 39 DB 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001DB3913F9B0, 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 0x000001DB39146380, 16 bytes long.
 Data: <&#232;s 9&#219;           > E8 73 14 39 DB 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001DB39146B50, 16 bytes long.
 Data: <&#192;s 9&#219;           > C0 73 14 39 DB 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001DB39146F10, 16 bytes long.
 Data: < s 9&#219;           > 98 73 14 39 DB 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001DB39146600, 16 bytes long.
 Data: <ps 9&#219;           > 70 73 14 39 DB 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DB391457A0, 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 0x000001DB39146150, 16 bytes long.
 Data: <&#200;&#245; 9&#219;           > C8 F5 13 39 DB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DB3913FEF0, 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 0x000001DB39147050, 16 bytes long.
 Data: <&#160;&#245; 9&#219;           > A0 F5 13 39 DB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DB39146EC0, 16 bytes long.
 Data: <x&#245; 9&#219;           > 78 F5 13 39 DB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001DB39146560, 16 bytes long.
 Data: <P&#245; 9&#219;           > 50 F5 13 39 DB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DB39146A10, 16 bytes long.
 Data: <(&#245; 9&#219;           > 28 F5 13 39 DB 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DB391470A0, 16 bytes long.
 Data: < &#245; 9&#219;           > 00 F5 13 39 DB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DB39146B00, 16 bytes long.
 Data: <&#216;&#244; 9&#219;           > D8 F4 13 39 DB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DB3913F830, 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 0x000001DB391462E0, 16 bytes long.
 Data: <&#176;&#244; 9&#219;           > B0 F4 13 39 DB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DB3913F4B0, 320 bytes long.
 Data: <&#224;b 9&#219;   0&#248; 9&#219;   > E0 62 14 39 DB 01 00 00 30 F8 13 39 DB 01 00 00 
{279} normal block at 0x000001DB39146BA0, 16 bytes long.
 Data: <Ps 9&#219;           > 50 73 14 39 DB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DB39146DD0, 16 bytes long.
 Data: <(s 9&#219;           > 28 73 14 39 DB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DB3913FC50, 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 0x000001DB391465B0, 16 bytes long.
 Data: < s 9&#219;           > 00 73 14 39 DB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DB3913FBF0, 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 0x000001DB391469C0, 16 bytes long.
 Data: <Hr 9&#219;           > 48 72 14 39 DB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DB39146E20, 16 bytes long.
 Data: < r 9&#219;           > 20 72 14 39 DB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DB39146D80, 16 bytes long.
 Data: <&#248;q 9&#219;           > F8 71 14 39 DB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DB391468D0, 16 bytes long.
 Data: <&#208;q 9&#219;           > D0 71 14 39 DB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DB39146290, 16 bytes long.
 Data: <&#168;q 9&#219;           > A8 71 14 39 DB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DB39146970, 16 bytes long.
 Data: < q 9&#219;           > 80 71 14 39 DB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DB39146880, 16 bytes long.
 Data: < X 9&#219;           > 10 58 14 39 DB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DB39145810, 40 bytes long.
 Data: < h 9&#219;   @&#140;&#235;:&#219;   > 80 68 14 39 DB 01 00 00 40 8C EB 3A DB 01 00 00 
{265} normal block at 0x000001DB39146AB0, 16 bytes long.
 Data: <`q 9&#219;           > 60 71 14 39 DB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DB39146330, 16 bytes long.
 Data: <8q 9&#219;           > 38 71 14 39 DB 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DB3913FB30, 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 0x000001DB39146920, 16 bytes long.
 Data: < q 9&#219;           > 10 71 14 39 DB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DB39147110, 992 bytes long.
 Data: < i 9&#219;   0&#251; 9&#219;   > 20 69 14 39 DB 01 00 00 30 FB 13 39 DB 01 00 00 
{97} normal block at 0x000001DB39140130, 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 0x000001DB3913E480, 16 bytes long.
 Data: < T 9&#219;           > 20 54 14 39 DB 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001DB39145420, 40 bytes long.
 Data: < &#228; 9&#219;   0  9&#219;   > 80 E4 13 39 DB 01 00 00 30 01 14 39 DB 01 00 00 
{74} normal block at 0x000001DB3913E2A0, 16 bytes long.
 Data: < &#234;&#234; &#246;           > 80 EA EA 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001DB3913DA80, 16 bytes long.
 Data: <@&#233;&#234; &#246;           > 40 E9 EA 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001DB3913DC60, 16 bytes long.
 Data: <&#248;W&#231; &#246;           > F8 57 E7 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001DB3913E340, 16 bytes long.
 Data: <&#216;W&#231; &#246;           > D8 57 E7 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001DB3913DE90, 16 bytes long.
 Data: <P &#231; &#246;           > 50 04 E7 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001DB3913E3E0, 16 bytes long.
 Data: <0 &#231; &#246;           > 30 04 E7 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001DB3913E7A0, 16 bytes long.
 Data: <&#224; &#231; &#246;           > E0 02 E7 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DB3913E250, 16 bytes long.
 Data: <  &#231; &#246;           > 10 04 E7 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DB3913DA30, 16 bytes long.
 Data: <p &#231; &#246;           > 70 04 E7 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DB3913E200, 16 bytes long.
 Data: < &#192;&#229; &#246;           > 18 C0 E5 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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