Task 38621662

Name p38_A24_A11_r0_1-QUICO_ATM_GAFF2_NAGL_p38-4-6-RND8392_0
Workunit 31572525
Created 20 Apr 2026, 10:43:18 UTC
Sent 20 Apr 2026, 10:43:20 UTC
Report deadline 25 Apr 2026, 10:43:20 UTC
Received 21 Apr 2026, 5:23:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 631001
Run time 9 hours 28 min 31 sec
CPU time 9 hours 9 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 13,077.80 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 688.63 MB
Peak swap size 8.41 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:52:36 (5600): wrapper (7.9.26016): starting
15:52:36 (5600): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A11_0.pdb
QB_A24_A11_0.xml
QB_A24_A11.inpcrd
QB_A24_A11_input.yaml
QB_A24_A11.pdb
QB_A24_A11.prmtop
QB_A24_A11_sys.xml
run.bat
run.sh
15:52:38 (5600): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:52:38 (5600): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
01:18:36 (5600): C:/Windows/system32/cmd.exe exited; CPU time 32988.500000
01:18:36 (5600): 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: 534261833 bytes.
Dumping objects ->
{3835430} normal block at 0x000001EE39B6E740, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835419} normal block at 0x000001EE37DE5AA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835408} normal block at 0x000001EE37DE5720, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835397} normal block at 0x000001EE37DE56B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835386} normal block at 0x000001EE37DE5950, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835355} normal block at 0x000001EE39BB9410, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835342} normal block at 0x000001EE37DDDB80, 8 bytes long.
 Data: <   8&#238;   > 00 00 1C 38 EE 01 00 00 
{3833959} normal block at 0x000001EE37DDDFE0, 8 bytes long.
 Data: <PW&#193;9&#238;   > 50 57 C1 39 EE 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001EE37DD16B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001EE37DD2C20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001EE37DE6FF0, 16 bytes long.
 Data: < u&#222;7&#238;           > 88 75 DE 37 EE 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001EE37DE61E0, 16 bytes long.
 Data: <`u&#222;7&#238;           > 60 75 DE 37 EE 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001EE37DE1790, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001EE37DE6FA0, 16 bytes long.
 Data: <8u&#222;7&#238;           > 38 75 DE 37 EE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001EE37DE69B0, 16 bytes long.
 Data: < u&#222;7&#238;           > 10 75 DE 37 EE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EE37DE6780, 16 bytes long.
 Data: <&#232;t&#222;7&#238;           > E8 74 DE 37 EE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EE37DE60F0, 16 bytes long.
 Data: <&#192;t&#222;7&#238;           > C0 74 DE 37 EE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EE37DE5C60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001EE37DE6DC0, 16 bytes long.
 Data: < _&#222;7&#238;           > 88 5F DE 37 EE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001EE37DE1670, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001EE37DE6640, 16 bytes long.
 Data: <`_&#222;7&#238;           > 60 5F DE 37 EE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001EE37DE6C80, 16 bytes long.
 Data: <8_&#222;7&#238;           > 38 5F DE 37 EE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EE37DE6F50, 16 bytes long.
 Data: < _&#222;7&#238;           > 10 5F DE 37 EE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EE37DE6CD0, 16 bytes long.
 Data: <&#232;^&#222;7&#238;           > E8 5E DE 37 EE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EE37DE6280, 16 bytes long.
 Data: <&#192;^&#222;7&#238;           > C0 5E DE 37 EE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EE37DE6AF0, 16 bytes long.
 Data: < ^&#222;7&#238;           > 98 5E DE 37 EE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EE37DE1B50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001EE37DE6690, 16 bytes long.
 Data: <p^&#222;7&#238;           > 70 5E DE 37 EE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EE37DE5E70, 320 bytes long.
 Data: < f&#222;7&#238;   P &#222;7&#238;   > 90 66 DE 37 EE 01 00 00 50 1B DE 37 EE 01 00 00 
{275} normal block at 0x000001EE37DE62D0, 16 bytes long.
 Data: <&#160;t&#222;7&#238;           > A0 74 DE 37 EE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001EE37DE6960, 16 bytes long.
 Data: <xt&#222;7&#238;           > 78 74 DE 37 EE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EE37DE1D90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001EE37DE63C0, 16 bytes long.
 Data: <Pt&#222;7&#238;           > 50 74 DE 37 EE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001EE37DE1F10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001EE37DE7040, 16 bytes long.
 Data: < s&#222;7&#238;           > 98 73 DE 37 EE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EE37DE6910, 16 bytes long.
 Data: <ps&#222;7&#238;           > 70 73 DE 37 EE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EE37DE6550, 16 bytes long.
 Data: <Hs&#222;7&#238;           > 48 73 DE 37 EE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EE37DE6460, 16 bytes long.
 Data: < s&#222;7&#238;           > 20 73 DE 37 EE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EE37DE6F00, 16 bytes long.
 Data: <&#248;r&#222;7&#238;           > F8 72 DE 37 EE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EE37DE6D70, 16 bytes long.
 Data: <&#208;r&#222;7&#238;           > D0 72 DE 37 EE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001EE37DE6EB0, 16 bytes long.
 Data: <&#224;X&#222;7&#238;           > E0 58 DE 37 EE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EE37DE58E0, 40 bytes long.
 Data: <&#176;n&#222;7&#238;    &#148;&#187;9&#238;   > B0 6E DE 37 EE 01 00 00 10 94 BB 39 EE 01 00 00 
{261} normal block at 0x000001EE37DE66E0, 16 bytes long.
 Data: <&#176;r&#222;7&#238;           > B0 72 DE 37 EE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001EE37DE6A50, 16 bytes long.
 Data: < r&#222;7&#238;           > 88 72 DE 37 EE 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001EE37DE1DF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001EE37DE6730, 16 bytes long.
 Data: <`r&#222;7&#238;           > 60 72 DE 37 EE 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001EE37DE7260, 992 bytes long.
 Data: <0g&#222;7&#238;   &#240; &#222;7&#238;   > 30 67 DE 37 EE 01 00 00 F0 1D DE 37 EE 01 00 00 
{93} normal block at 0x000001EE37DE1EB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001EE37DDE260, 16 bytes long.
 Data: <  &#222;7&#238;           > 10 12 DE 37 EE 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001EE37DE1210, 40 bytes long.
 Data: <`&#226;&#221;7&#238;   &#176; &#222;7&#238;   > 60 E2 DD 37 EE 01 00 00 B0 1E DE 37 EE 01 00 00 
{70} normal block at 0x000001EE37DDE530, 16 bytes long.
 Data: < &#234;+e&#247;           > 80 EA 2B 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001EE37DDE990, 16 bytes long.
 Data: <@&#233;+e&#247;           > 40 E9 2B 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001EE37DDE760, 16 bytes long.
 Data: <&#248;W(e&#247;           > F8 57 28 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001EE37DDEA30, 16 bytes long.
 Data: <&#216;W(e&#247;           > D8 57 28 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EE37DDE3F0, 16 bytes long.
 Data: <P (e&#247;           > 50 04 28 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EE37DDDCC0, 16 bytes long.
 Data: <0 (e&#247;           > 30 04 28 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EE37DDE940, 16 bytes long.
 Data: <&#224; (e&#247;           > E0 02 28 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EE37DDE300, 16 bytes long.
 Data: <  (e&#247;           > 10 04 28 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EE37DDDBD0, 16 bytes long.
 Data: <p (e&#247;           > 70 04 28 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EE37DDE3A0, 16 bytes long.
 Data: < &#192;&e&#247;           > 18 C0 26 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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