Task 38615752

Name p38_2_A14_A20_r0_1-QUICO_ATM_GAFF2_NAGL_p38_2-0-6-RND4308_1
Workunit 31567608
Created 17 Apr 2026, 17:09:32 UTC
Sent 17 Apr 2026, 17:38:31 UTC
Report deadline 22 Apr 2026, 17:38:31 UTC
Received 18 Apr 2026, 3:15:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649204
Run time 9 hours 36 min 55 sec
CPU time 9 hours 56 min 35 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,809.14 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 697.25 MB
Peak swap size 12.77 GB
Peak disk usage 3.22 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
12:43:19 (6224): wrapper (7.9.26016): starting
12:43:19 (6224): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A20_0.pdb
QB_A14_A20_0.xml
QB_A14_A20.inpcrd
QB_A14_A20_input.yaml
QB_A14_A20.pdb
QB_A14_A20.prmtop
QB_A14_A20_sys.xml
run.bat
run.sh
12:43:22 (6224): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:43:22 (6224): 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 'F:\ProgramData\BOINC\slots\33\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 'F:\ProgramData\BOINC\slots\33\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
22:13:59 (6224): C:/Windows/system32/cmd.exe exited; CPU time 35795.187500
22:13:59 (6224): 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: 453761425 bytes.
Dumping objects ->
{3835191} normal block at 0x0000015C2DB7CB00, 48 bytes long.
 Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x0000015C2BF155E0, 48 bytes long.
 Data: <HOME=F:\ProgramD> 48 4F 4D 45 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835169} normal block at 0x0000015C2BF15420, 48 bytes long.
 Data: <TMP=F:\ProgramDa> 54 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835158} normal block at 0x0000015C2BF152D0, 48 bytes long.
 Data: <TEMP=F:\ProgramD> 54 45 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835147} normal block at 0x0000015C2BF15570, 48 bytes long.
 Data: <TMPDIR=F:\Progra> 54 4D 50 44 49 52 3D 46 3A 5C 50 72 6F 67 72 61 
{3835116} normal block at 0x0000015C2DBC61D0, 64 bytes long.
 Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835103} normal block at 0x0000015C2BF0D330, 8 bytes long.
 Data: <  &#238;+\   > 00 00 EE 2B 5C 01 00 00 
{3833961} normal block at 0x0000015C2BF0E140, 8 bytes long.
 Data: <&#160;&#216;&#239;+\   > A0 D8 EF 2B 5C 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000015C2BF00A10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000015C2BF025F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000015C2BF16640, 16 bytes long.
 Data: < l&#241;+\           > 08 6C F1 2B 5C 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000015C2BF15A10, 16 bytes long.
 Data: <&#224;k&#241;+\           > E0 6B F1 2B 5C 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000015C2BF11170, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000015C2BF159C0, 16 bytes long.
 Data: <&#184;k&#241;+\           > B8 6B F1 2B 5C 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000015C2BF15E20, 16 bytes long.
 Data: < k&#241;+\           > 90 6B F1 2B 5C 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000015C2BF16370, 16 bytes long.
 Data: <hk&#241;+\           > 68 6B F1 2B 5C 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000015C2BF15CE0, 16 bytes long.
 Data: <@k&#241;+\           > 40 6B F1 2B 5C 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000015C2BF153B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000015C2BF16230, 16 bytes long.
 Data: <&#248;&#243;&#239;+\           > F8 F3 EF 2B 5C 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000015C2BF11D10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000015C2BF15B00, 16 bytes long.
 Data: <&#208;&#243;&#239;+\           > D0 F3 EF 2B 5C 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000015C2BF161E0, 16 bytes long.
 Data: <&#168;&#243;&#239;+\           > A8 F3 EF 2B 5C 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000015C2BF15EC0, 16 bytes long.
 Data: < &#243;&#239;+\           > 80 F3 EF 2B 5C 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000015C2BF165F0, 16 bytes long.
 Data: <X&#243;&#239;+\           > 58 F3 EF 2B 5C 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000015C2BF16410, 16 bytes long.
 Data: <0&#243;&#239;+\           > 30 F3 EF 2B 5C 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000015C2BF16870, 16 bytes long.
 Data: < &#243;&#239;+\           > 08 F3 EF 2B 5C 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000015C2BF112F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000015C2BF16820, 16 bytes long.
 Data: <&#224;&#242;&#239;+\           > E0 F2 EF 2B 5C 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000015C2BEFF2E0, 320 bytes long.
 Data: < h&#241;+\   &#240; &#241;+\   > 20 68 F1 2B 5C 01 00 00 F0 12 F1 2B 5C 01 00 00 
{276} normal block at 0x0000015C2BF16460, 16 bytes long.
 Data: < k&#241;+\           > 20 6B F1 2B 5C 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000015C2BF16280, 16 bytes long.
 Data: <&#248;j&#241;+\           > F8 6A F1 2B 5C 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000015C2BF115F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000015C2BF16050, 16 bytes long.
 Data: <&#208;j&#241;+\           > D0 6A F1 2B 5C 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000015C2BF11530, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000015C2BF15BF0, 16 bytes long.
 Data: < j&#241;+\           > 18 6A F1 2B 5C 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000015C2BF15A60, 16 bytes long.
 Data: <&#240;i&#241;+\           > F0 69 F1 2B 5C 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000015C2BF163C0, 16 bytes long.
 Data: <&#200;i&#241;+\           > C8 69 F1 2B 5C 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000015C2BF16690, 16 bytes long.
 Data: <&#160;i&#241;+\           > A0 69 F1 2B 5C 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000015C2BF160A0, 16 bytes long.
 Data: <xi&#241;+\           > 78 69 F1 2B 5C 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000015C2BF15BA0, 16 bytes long.
 Data: <Pi&#241;+\           > 50 69 F1 2B 5C 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000015C2BF16780, 16 bytes long.
 Data: <@S&#241;+\           > 40 53 F1 2B 5C 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000015C2BF15340, 40 bytes long.
 Data: < g&#241;+\   &#208;a&#188;-\   > 80 67 F1 2B 5C 01 00 00 D0 61 BC 2D 5C 01 00 00 
{262} normal block at 0x0000015C2BF16500, 16 bytes long.
 Data: <0i&#241;+\           > 30 69 F1 2B 5C 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000015C2BF16550, 16 bytes long.
 Data: < i&#241;+\           > 08 69 F1 2B 5C 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000015C2BF11CB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000015C2BF165A0, 16 bytes long.
 Data: <&#224;h&#241;+\           > E0 68 F1 2B 5C 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000015C2BF168E0, 992 bytes long.
 Data: <&#160;e&#241;+\   &#176; &#241;+\   > A0 65 F1 2B 5C 01 00 00 B0 1C F1 2B 5C 01 00 00 
{94} normal block at 0x0000015C2BF11830, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000015C2BF0E000, 16 bytes long.
 Data: < &#230;&#239;+\           > 20 E6 EF 2B 5C 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000015C2BEFE620, 40 bytes long.
 Data: < &#224;&#240;+\   0 &#241;+\   > 00 E0 F0 2B 5C 01 00 00 30 18 F1 2B 5C 01 00 00 
{71} normal block at 0x0000015C2BF0D9C0, 16 bytes long.
 Data: < &#234;z&#191;&#247;           > 80 EA 7A BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000015C2BF0D8D0, 16 bytes long.
 Data: <@&#233;z&#191;&#247;           > 40 E9 7A BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000015C2BF0DAB0, 16 bytes long.
 Data: <&#248;Ww&#191;&#247;           > F8 57 77 BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000015C2BF0D2E0, 16 bytes long.
 Data: <&#216;Ww&#191;&#247;           > D8 57 77 BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000015C2BF0D650, 16 bytes long.
 Data: <P w&#191;&#247;           > 50 04 77 BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000015C2BF0D600, 16 bytes long.
 Data: <0 w&#191;&#247;           > 30 04 77 BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000015C2BF0E190, 16 bytes long.
 Data: <&#224; w&#191;&#247;           > E0 02 77 BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000015C2BF0D880, 16 bytes long.
 Data: <  w&#191;&#247;           > 10 04 77 BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000015C2BF0D830, 16 bytes long.
 Data: <p w&#191;&#247;           > 70 04 77 BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000015C2BF0D5B0, 16 bytes long.
 Data: < &#192;u&#191;&#247;           > 18 C0 75 BF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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