Task 38622554

Name p38_2_A04_A08_r0_3-QUICO_ATM_GAFF2_NAGL_p38_2-5-6-RND7885_0
Workunit 31573294
Created 20 Apr 2026, 19:38:22 UTC
Sent 20 Apr 2026, 19:38:27 UTC
Report deadline 25 Apr 2026, 19:38:27 UTC
Received 21 Apr 2026, 7:08:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650843
Run time 4 hours 46 min 45 sec
CPU time 4 hours 46 min 24 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 19,187.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 719.85 MB
Peak swap size 8.39 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:21:18 (16740): wrapper (7.9.26016): starting
22:21:18 (16740): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A08_0.pdb
QB_A04_A08_0.xml
QB_A04_A08.inpcrd
QB_A04_A08_input.yaml
QB_A04_A08.pdb
QB_A04_A08.prmtop
QB_A04_A08_sys.xml
run.bat
run.sh
22:21:19 (16740): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:21:19 (16740): 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
03:07:30 (16740): C:/Windows/system32/cmd.exe exited; CPU time 17184.515625
03:07:30 (16740): 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: 264925663 bytes.
Dumping objects ->
{3835227} normal block at 0x000001D4D003FE60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x000001D4CFFF3D10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835205} normal block at 0x000001D4CFFF4020, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835194} normal block at 0x000001D4CFFF3BC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835183} normal block at 0x000001D4CFFF3B50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835152} normal block at 0x000001D4D1D87D30, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835141} normal block at 0x000001D4D1D9D370, 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) : {3835138} normal block at 0x000001D4CFFED970, 8 bytes long.
 Data: <  f&#208;&#212;   > 00 00 66 D0 D4 01 00 00 
{3834545} normal block at 0x000001D4D1D9DD10, 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 0x000001D4CFFED150, 8 bytes long.
 Data: <&#224;&#214;&#253;&#207;&#212;   > E0 D6 FD CF D4 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001D4CFFE0880, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001D4CFFE1BF0, 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 0x000001D4CFFF49E0, 16 bytes long.
 Data: < X&#255;&#207;&#212;           > 18 58 FF CF D4 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D4CFFF4EE0, 16 bytes long.
 Data: <&#240;W&#255;&#207;&#212;           > F0 57 FF CF D4 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D4CFFF0F50, 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 0x000001D4CFFF4940, 16 bytes long.
 Data: <&#200;W&#255;&#207;&#212;           > C8 57 FF CF D4 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D4CFFF5390, 16 bytes long.
 Data: <&#160;W&#255;&#207;&#212;           > A0 57 FF CF D4 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D4CFFF48F0, 16 bytes long.
 Data: <xW&#255;&#207;&#212;           > 78 57 FF CF D4 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D4CFFF4620, 16 bytes long.
 Data: <PW&#255;&#207;&#212;           > 50 57 FF CF D4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D4CFFF3990, 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 0x000001D4CFFF5430, 16 bytes long.
 Data: <H &#254;&#207;&#212;           > 48 07 FE CF D4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D4CFFF1610, 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 0x000001D4CFFF4800, 16 bytes long.
 Data: <  &#254;&#207;&#212;           > 20 07 FE CF D4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D4CFFF4760, 16 bytes long.
 Data: <&#248; &#254;&#207;&#212;           > F8 06 FE CF D4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D4CFFF4D50, 16 bytes long.
 Data: <&#208; &#254;&#207;&#212;           > D0 06 FE CF D4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D4CFFF4D00, 16 bytes long.
 Data: <&#168; &#254;&#207;&#212;           > A8 06 FE CF D4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D4CFFF5200, 16 bytes long.
 Data: <  &#254;&#207;&#212;           > 80 06 FE CF D4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D4CFFF5160, 16 bytes long.
 Data: <X &#254;&#207;&#212;           > 58 06 FE CF D4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D4CFFF0B30, 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 0x000001D4CFFF5110, 16 bytes long.
 Data: <0 &#254;&#207;&#212;           > 30 06 FE CF D4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D4CFFE0630, 320 bytes long.
 Data: < Q&#255;&#207;&#212;   0 &#255;&#207;&#212;   > 10 51 FF CF D4 01 00 00 30 0B FF CF D4 01 00 00 
{277} normal block at 0x000001D4CFFF4530, 16 bytes long.
 Data: <0W&#255;&#207;&#212;           > 30 57 FF CF D4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D4CFFF4F30, 16 bytes long.
 Data: < W&#255;&#207;&#212;           > 08 57 FF CF D4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D4CFFF1310, 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 0x000001D4CFFF47B0, 16 bytes long.
 Data: <&#224;V&#255;&#207;&#212;           > E0 56 FF CF D4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D4CFFF1250, 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 0x000001D4CFFF4C60, 16 bytes long.
 Data: <(V&#255;&#207;&#212;           > 28 56 FF CF D4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D4CFFF48A0, 16 bytes long.
 Data: < V&#255;&#207;&#212;           > 00 56 FF CF D4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D4CFFF4DA0, 16 bytes long.
 Data: <&#216;U&#255;&#207;&#212;           > D8 55 FF CF D4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D4CFFF4990, 16 bytes long.
 Data: <&#176;U&#255;&#207;&#212;           > B0 55 FF CF D4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D4CFFF4C10, 16 bytes long.
 Data: < U&#255;&#207;&#212;           > 88 55 FF CF D4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D4CFFF45D0, 16 bytes long.
 Data: <`U&#255;&#207;&#212;           > 60 55 FF CF D4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D4CFFF4BC0, 16 bytes long.
 Data: < 9&#255;&#207;&#212;           > 20 39 FF CF D4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D4CFFF3920, 40 bytes long.
 Data: <&#192;K&#255;&#207;&#212;   0}&#216;&#209;&#212;   > C0 4B FF CF D4 01 00 00 30 7D D8 D1 D4 01 00 00 
{263} normal block at 0x000001D4CFFF4AD0, 16 bytes long.
 Data: <@U&#255;&#207;&#212;           > 40 55 FF CF D4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D4CFFF4710, 16 bytes long.
 Data: < U&#255;&#207;&#212;           > 18 55 FF CF D4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D4CFFF1010, 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 0x000001D4CFFF4CB0, 16 bytes long.
 Data: <&#240;T&#255;&#207;&#212;           > F0 54 FF CF D4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D4CFFF54F0, 992 bytes long.
 Data: <&#176;L&#255;&#207;&#212;     &#255;&#207;&#212;   > B0 4C FF CF D4 01 00 00 10 10 FF CF D4 01 00 00 
{95} normal block at 0x000001D4CFFF1190, 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 0x000001D4CFFED9C0, 16 bytes long.
 Data: <  &#255;&#207;&#212;           > 90 07 FF CF D4 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001D4CFFF0790, 40 bytes long.
 Data: <&#192;&#217;&#254;&#207;&#212;     &#255;&#207;&#212;   > C0 D9 FE CF D4 01 00 00 90 11 FF CF D4 01 00 00 
{72} normal block at 0x000001D4CFFEDB50, 16 bytes long.
 Data: < &#234;F&#248;&#247;           > 80 EA 46 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001D4CFFEDA60, 16 bytes long.
 Data: <@&#233;F&#248;&#247;           > 40 E9 46 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D4CFFED060, 16 bytes long.
 Data: <&#248;WC&#248;&#247;           > F8 57 43 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D4CFFED330, 16 bytes long.
 Data: <&#216;WC&#248;&#247;           > D8 57 43 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D4CFFED100, 16 bytes long.
 Data: <P C&#248;&#247;           > 50 04 43 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D4CFFEDA10, 16 bytes long.
 Data: <0 C&#248;&#247;           > 30 04 43 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D4CFFEDF10, 16 bytes long.
 Data: <&#224; C&#248;&#247;           > E0 02 43 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D4CFFEDE20, 16 bytes long.
 Data: <  C&#248;&#247;           > 10 04 43 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D4CFFEDCE0, 16 bytes long.
 Data: <p C&#248;&#247;           > 70 04 43 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D4CFFEDD30, 16 bytes long.
 Data: < &#192;A&#248;&#247;           > 18 C0 41 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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