Task 38622696

Name p38_2_A27_A26_r0_2-QUICO_ATM_GAFF2_NAGL_p38_2-5-6-RND1829_0
Workunit 31573414
Created 20 Apr 2026, 21:39:58 UTC
Sent 20 Apr 2026, 21:40:01 UTC
Report deadline 25 Apr 2026, 21:40:01 UTC
Received 21 Apr 2026, 6:19:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632099
Run time 4 hours 40 min 2 sec
CPU time 4 hours 40 min 2 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 30,034.22 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 744.27 MB
Peak swap size 12.99 GB
Peak disk usage 3.12 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
03:58:38 (15924): wrapper (7.9.26016): starting
03:58:38 (15924): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A26_0.pdb
QB_A27_A26_0.xml
QB_A27_A26.inpcrd
QB_A27_A26_input.yaml
QB_A27_A26.pdb
QB_A27_A26.prmtop
QB_A27_A26_sys.xml
run.bat
run.sh
03:58:40 (15924): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:58:40 (15924): 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\6\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\6\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
08:25:21 (15924): C:/Windows/system32/cmd.exe exited; CPU time 16802.593750
08:25:21 (15924): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 194120303 bytes.
Dumping objects ->
{3835332} normal block at 0x000002579EF70D80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835321} normal block at 0x000002579EF70D10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835310} normal block at 0x000002579EF70990, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835299} normal block at 0x000002579EF70DF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835288} normal block at 0x000002579EF708B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835257} normal block at 0x000002579F01E2C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x000002579EF90E30, 160 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) : {3835243} normal block at 0x000002579D3F7650, 8 bytes long.
 Data: <  < W   > 00 00 3C 9D 57 02 00 00 
{3834597} normal block at 0x000002579EF90110, 160 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 0x000002579D3F77E0, 8 bytes long.
 Data: <&#176;$M W   > B0 24 4D 9D 57 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000002579D4035B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002579D3E5EF0, 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 0x000002579D4051D0, 16 bytes long.
 Data: <XX@ W           > 58 58 40 9D 57 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002579D405180, 16 bytes long.
 Data: <0X@ W           > 30 58 40 9D 57 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002579D3FDFF0, 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 0x000002579D404C80, 16 bytes long.
 Data: < X@ W           > 08 58 40 9D 57 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002579D404BE0, 16 bytes long.
 Data: <&#224;W@ W           > E0 57 40 9D 57 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002579D405040, 16 bytes long.
 Data: <&#184;W@ W           > B8 57 40 9D 57 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002579D405130, 16 bytes long.
 Data: < W@ W           > 90 57 40 9D 57 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002579D3FC460, 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 0x000002579D404B90, 16 bytes long.
 Data: < ^> W           > 88 5E 3E 9D 57 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002579D3FDD50, 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 0x000002579D404AF0, 16 bytes long.
 Data: <`^> W           > 60 5E 3E 9D 57 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002579D404910, 16 bytes long.
 Data: <8^> W           > 38 5E 3E 9D 57 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002579D4050E0, 16 bytes long.
 Data: < ^> W           > 10 5E 3E 9D 57 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002579D404690, 16 bytes long.
 Data: <&#232;]> W           > E8 5D 3E 9D 57 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002579D404AA0, 16 bytes long.
 Data: <&#192;]> W           > C0 5D 3E 9D 57 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002579D4045F0, 16 bytes long.
 Data: < ]> W           > 98 5D 3E 9D 57 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002579D3FE290, 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 0x000002579D404F50, 16 bytes long.
 Data: <p]> W           > 70 5D 3E 9D 57 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002579D3E5D70, 320 bytes long.
 Data: <PO@ W    &#226;? W   > 50 4F 40 9D 57 02 00 00 90 E2 3F 9D 57 02 00 00 
{279} normal block at 0x000002579D404F00, 16 bytes long.
 Data: <pW@ W           > 70 57 40 9D 57 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002579D404870, 16 bytes long.
 Data: <HW@ W           > 48 57 40 9D 57 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002579D3FDB70, 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 0x000002579D404640, 16 bytes long.
 Data: < W@ W           > 20 57 40 9D 57 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002579D3FDBD0, 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 0x000002579D404A00, 16 bytes long.
 Data: <hV@ W           > 68 56 40 9D 57 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002579D404E60, 16 bytes long.
 Data: <@V@ W           > 40 56 40 9D 57 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002579D404730, 16 bytes long.
 Data: < V@ W           > 18 56 40 9D 57 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002579D404FF0, 16 bytes long.
 Data: <&#240;U@ W           > F0 55 40 9D 57 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002579D4045A0, 16 bytes long.
 Data: <&#200;U@ W           > C8 55 40 9D 57 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002579D404DC0, 16 bytes long.
 Data: <&#160;U@ W           > A0 55 40 9D 57 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002579D4046E0, 16 bytes long.
 Data: <&#176;&#197;? W           > B0 C5 3F 9D 57 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002579D3FC5B0, 40 bytes long.
 Data: <&#224;F@ W   &#192;&#226; &#159;W   > E0 46 40 9D 57 02 00 00 C0 E2 01 9F 57 02 00 00 
{265} normal block at 0x000002579D4043C0, 16 bytes long.
 Data: < U@ W           > 80 55 40 9D 57 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002579D404A50, 16 bytes long.
 Data: <XU@ W           > 58 55 40 9D 57 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002579D3FDED0, 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 0x000002579D404EB0, 16 bytes long.
 Data: <0U@ W           > 30 55 40 9D 57 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002579D405530, 992 bytes long.
 Data: <&#176;N@ W   &#208;&#222;? W   > B0 4E 40 9D 57 02 00 00 D0 DE 3F 9D 57 02 00 00 
{97} normal block at 0x000002579D3FE7D0, 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 0x000002579D3F7600, 16 bytes long.
 Data: < &#198;? W           > 90 C6 3F 9D 57 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000002579D3FC690, 40 bytes long.
 Data: < v? W   &#208;&#231;? W   > 00 76 3F 9D 57 02 00 00 D0 E7 3F 9D 57 02 00 00 
{74} normal block at 0x000002579D3F7790, 16 bytes long.
 Data: < &#234;&#178;]&#247;           > 80 EA B2 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002579D3F7BF0, 16 bytes long.
 Data: <@&#233;&#178;]&#247;           > 40 E9 B2 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002579D3F7510, 16 bytes long.
 Data: <&#248;W&#175;]&#247;           > F8 57 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002579D3F7740, 16 bytes long.
 Data: <&#216;W&#175;]&#247;           > D8 57 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002579D3F8140, 16 bytes long.
 Data: <P &#175;]&#247;           > 50 04 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002579D3F8190, 16 bytes long.
 Data: <0 &#175;]&#247;           > 30 04 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002579D3F7970, 16 bytes long.
 Data: <&#224; &#175;]&#247;           > E0 02 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002579D3F80F0, 16 bytes long.
 Data: <  &#175;]&#247;           > 10 04 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002579D3F8320, 16 bytes long.
 Data: <p &#175;]&#247;           > 70 04 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002579D3F7C40, 16 bytes long.
 Data: < &#192;&#173;]&#247;           > 18 C0 AD 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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