Task 38623098

Name p38_2_A08_A20_r0_5-QUICO_ATM_OpenFF_NAGL_p38_2-5-6-RND3819_0
Workunit 31573765
Created 21 Apr 2026, 5:28:58 UTC
Sent 21 Apr 2026, 5:29:02 UTC
Report deadline 26 Apr 2026, 5:29:02 UTC
Received 21 Apr 2026, 11:25:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629577
Run time 2 hours 45 min 33 sec
CPU time 2 hours 41 min 4 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,463.85 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 722.67 MB
Peak swap size 9.98 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
04:40:33 (19048): wrapper (7.9.26016): starting
04:40:33 (19048): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A20_0.pdb
QB_A08_A20_0.xml
QB_A08_A20.inpcrd
QB_A08_A20_input.yaml
QB_A08_A20.pdb
QB_A08_A20.prmtop
QB_A08_A20_sys.xml
run.bat
run.sh
04:40:34 (19048): Library/usr/bin/tar.exe exited; CPU time 0.015625
04:40:34 (19048): 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\1\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\1\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
07:25:28 (19048): C:/Windows/system32/cmd.exe exited; CPU time 9664.640625
07:25:28 (19048): 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: 210590887 bytes.
Dumping objects ->
{3835547} normal block at 0x000002782AC1D500, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835536} normal block at 0x0000027828FA5530, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835525} normal block at 0x0000027828FA5450, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835514} normal block at 0x0000027828FA5840, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835503} normal block at 0x0000027828FA5AE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835472} normal block at 0x000002782AC68C40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835461} normal block at 0x000002782AC7F920, 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) : {3835458} normal block at 0x0000027828F9DFC0, 8 bytes long.
 Data: <  D)x   > 00 00 44 29 78 02 00 00 
{3834685} normal block at 0x000002782AC7F710, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000027828F9E1A0, 8 bytes long.
 Data: < F&#207;*x   > 20 46 CF 2A 78 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000027828F90DF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000027828F92190, 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 0x0000027828FA60B0, 16 bytes long.
 Data: <Hs&#250;(x           > 48 73 FA 28 78 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000027828FA6830, 16 bytes long.
 Data: < s&#250;(x           > 20 73 FA 28 78 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000027828F9FB90, 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 0x0000027828FA6D80, 16 bytes long.
 Data: <&#248;r&#250;(x           > F8 72 FA 28 78 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000027828FA6EC0, 16 bytes long.
 Data: <&#208;r&#250;(x           > D0 72 FA 28 78 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000027828FA6D30, 16 bytes long.
 Data: <&#168;r&#250;(x           > A8 72 FA 28 78 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000027828FA6740, 16 bytes long.
 Data: < r&#250;(x           > 80 72 FA 28 78 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000027828FA5B50, 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 0x0000027828FA6FB0, 16 bytes long.
 Data: <x &#249;(x           > 78 02 F9 28 78 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000027828F9FF50, 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 0x0000027828FA6470, 16 bytes long.
 Data: <P &#249;(x           > 50 02 F9 28 78 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000027828FA63D0, 16 bytes long.
 Data: <( &#249;(x           > 28 02 F9 28 78 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000027828FA6C90, 16 bytes long.
 Data: <  &#249;(x           > 00 02 F9 28 78 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000027828FA6C40, 16 bytes long.
 Data: <&#216; &#249;(x           > D8 01 F9 28 78 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000027828FA6290, 16 bytes long.
 Data: <&#176; &#249;(x           > B0 01 F9 28 78 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000027828FA6060, 16 bytes long.
 Data: <  &#249;(x           > 88 01 F9 28 78 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000027828FA0010, 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 0x0000027828FA6BF0, 16 bytes long.
 Data: <` &#249;(x           > 60 01 F9 28 78 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000027828F90160, 320 bytes long.
 Data: <&#240;k&#250;(x     &#250;(x   > F0 6B FA 28 78 02 00 00 10 00 FA 28 78 02 00 00 
{277} normal block at 0x0000027828FA6510, 16 bytes long.
 Data: <`r&#250;(x           > 60 72 FA 28 78 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000027828FA6970, 16 bytes long.
 Data: <8r&#250;(x           > 38 72 FA 28 78 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000027828FA05B0, 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 0x0000027828FA6F60, 16 bytes long.
 Data: < r&#250;(x           > 10 72 FA 28 78 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000027828F9FC50, 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 0x0000027828FA65B0, 16 bytes long.
 Data: <Xq&#250;(x           > 58 71 FA 28 78 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000027828FA62E0, 16 bytes long.
 Data: <0q&#250;(x           > 30 71 FA 28 78 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000027828FA6BA0, 16 bytes long.
 Data: < q&#250;(x           > 08 71 FA 28 78 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000027828FA6B50, 16 bytes long.
 Data: <&#224;p&#250;(x           > E0 70 FA 28 78 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000027828FA6380, 16 bytes long.
 Data: <&#184;p&#250;(x           > B8 70 FA 28 78 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000027828FA67E0, 16 bytes long.
 Data: < p&#250;(x           > 90 70 FA 28 78 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000027828FA6AB0, 16 bytes long.
 Data: < V&#250;(x           > 80 56 FA 28 78 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000027828FA5680, 40 bytes long.
 Data: <&#176;j&#250;(x   @&#140;&#198;*x   > B0 6A FA 28 78 02 00 00 40 8C C6 2A 78 02 00 00 
{263} normal block at 0x0000027828FA6F10, 16 bytes long.
 Data: <pp&#250;(x           > 70 70 FA 28 78 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000027828FA6100, 16 bytes long.
 Data: <Hp&#250;(x           > 48 70 FA 28 78 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000027828FA0490, 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 0x0000027828FA6A60, 16 bytes long.
 Data: < p&#250;(x           > 20 70 FA 28 78 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000027828FA7020, 992 bytes long.
 Data: <`j&#250;(x     &#250;(x   > 60 6A FA 28 78 02 00 00 90 04 FA 28 78 02 00 00 
{95} normal block at 0x0000027828FA0370, 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 0x0000027828F9E5B0, 16 bytes long.
 Data: <&#176;X&#250;(x           > B0 58 FA 28 78 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000027828FA58B0, 40 bytes long.
 Data: <&#176;&#229;&#249;(x   p &#250;(x   > B0 E5 F9 28 78 02 00 00 70 03 FA 28 78 02 00 00 
{72} normal block at 0x0000027828F9DC00, 16 bytes long.
 Data: < &#234;2y&#246;           > 80 EA 32 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000027828F9E600, 16 bytes long.
 Data: <@&#233;2y&#246;           > 40 E9 32 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000027828F9DCA0, 16 bytes long.
 Data: <&#248;W/y&#246;           > F8 57 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000027828F9E560, 16 bytes long.
 Data: <&#216;W/y&#246;           > D8 57 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000027828F9D930, 16 bytes long.
 Data: <P /y&#246;           > 50 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000027828F9DBB0, 16 bytes long.
 Data: <0 /y&#246;           > 30 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000027828F9DF70, 16 bytes long.
 Data: <&#224; /y&#246;           > E0 02 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000027828F9E290, 16 bytes long.
 Data: <  /y&#246;           > 10 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000027828F9E740, 16 bytes long.
 Data: <p /y&#246;           > 70 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000027828F9E650, 16 bytes long.
 Data: < &#192;-y&#246;           > 18 C0 2D 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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