Task 38644606

Name p38_3_A24_A31_r0_4-QUICO_ATM_OpenFF_NAGL_p38_3-3-6-RND0908_0
Workunit 31590061
Created 9 May 2026, 0:42:34 UTC
Sent 9 May 2026, 0:42:39 UTC
Report deadline 14 May 2026, 0:42:39 UTC
Received 9 May 2026, 3:18:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 604231
Run time 2 hours 31 min 2 sec
CPU time 2 hours 31 min 2 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 82,585.56 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 702.09 MB
Peak swap size 13.12 GB
Peak disk usage 3.05 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
19:45:58 (30904): wrapper (7.9.26016): starting
19:45:58 (30904): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A31_0.pdb
QB_A24_A31_0.xml
QB_A24_A31.inpcrd
QB_A24_A31_input.yaml
QB_A24_A31.pdb
QB_A24_A31.prmtop
QB_A24_A31_sys.xml
run.bat
run.sh
19:45:59 (30904): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:45:59 (30904): 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 'M:\BOINC\slots\26\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 'M:\BOINC\slots\26\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
22:15:40 (30904): C:/Windows/system32/cmd.exe exited; CPU time 9061.984375
22:15:40 (30904): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 163897833 bytes.
Dumping objects ->
{3835618} normal block at 0x0000016D0C0D51F0, 48 bytes long.
 Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835607} normal block at 0x0000016D0DDD00C0, 32 bytes long.
 Data: <HOME=M:\BOINC\sl> 48 4F 4D 45 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835596} normal block at 0x0000016D0DDD07E0, 32 bytes long.
 Data: <TMP=M:\BOINC\slo> 54 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835585} normal block at 0x0000016D0DDD0900, 32 bytes long.
 Data: <TEMP=M:\BOINC\sl> 54 45 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835574} normal block at 0x0000016D0DDD03C0, 32 bytes long.
 Data: <TMPDIR=M:\BOINC\> 54 4D 50 44 49 52 3D 4D 3A 5C 42 4F 49 4E 43 5C 
{3835543} normal block at 0x0000016D0C0D5110, 48 bytes long.
 Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835532} normal block at 0x0000016D0C139BC0, 140 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) : {3835529} normal block at 0x0000016D0C0CD8F0, 8 bytes long.
 Data: <  W m   > 00 00 57 0C 6D 01 00 00 
{3834729} normal block at 0x0000016D0C139C90, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x0000016D0C0CD7B0, 8 bytes long.
 Data: <&#240;&#216;  m   > F0 D8 0B 0C 6D 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000016D0C0C0A40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000016D0C0C1F60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x0000016D0C0D6580, 16 bytes long.
 Data: <Xj  m           > 58 6A 0D 0C 6D 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000016D0C0D5DB0, 16 bytes long.
 Data: <0j  m           > 30 6A 0D 0C 6D 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000016D0C0D0210, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x0000016D0C0D5E50, 16 bytes long.
 Data: < j  m           > 08 6A 0D 0C 6D 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000016D0C0D5D60, 16 bytes long.
 Data: <&#224;i  m           > E0 69 0D 0C 6D 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000016D0C0D65D0, 16 bytes long.
 Data: <&#184;i  m           > B8 69 0D 0C 6D 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000016D0C0D64E0, 16 bytes long.
 Data: < i  m           > 90 69 0D 0C 6D 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000016D0C0D4F50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x0000016D0C0D59F0, 16 bytes long.
 Data: <(&#244;  m           > 28 F4 0B 0C 6D 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000016D0C0CF970, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x0000016D0C0D5D10, 16 bytes long.
 Data: < &#244;  m           > 00 F4 0B 0C 6D 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000016D0C0D5BD0, 16 bytes long.
 Data: <&#216;&#243;  m           > D8 F3 0B 0C 6D 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000016D0C0D63F0, 16 bytes long.
 Data: <&#176;&#243;  m           > B0 F3 0B 0C 6D 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000016D0C0D5A40, 16 bytes long.
 Data: < &#243;  m           > 88 F3 0B 0C 6D 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000016D0C0D6490, 16 bytes long.
 Data: <`&#243;  m           > 60 F3 0B 0C 6D 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000016D0C0D6080, 16 bytes long.
 Data: <8&#243;  m           > 38 F3 0B 0C 6D 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000016D0C0CF9D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x0000016D0C0D6120, 16 bytes long.
 Data: < &#243;  m           > 10 F3 0B 0C 6D 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000016D0C0BF310, 320 bytes long.
 Data: < a  m   &#208;&#249;  m   > 20 61 0D 0C 6D 01 00 00 D0 F9 0C 0C 6D 01 00 00 
{278} normal block at 0x0000016D0C0D63A0, 16 bytes long.
 Data: <pi  m           > 70 69 0D 0C 6D 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000016D0C0D6530, 16 bytes long.
 Data: <Hi  m           > 48 69 0D 0C 6D 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000016D0C0CF610, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x0000016D0C0D5B80, 16 bytes long.
 Data: < i  m           > 20 69 0D 0C 6D 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000016D0C0D0150, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x0000016D0C0D6350, 16 bytes long.
 Data: <hh  m           > 68 68 0D 0C 6D 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000016D0C0D5B30, 16 bytes long.
 Data: <@h  m           > 40 68 0D 0C 6D 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000016D0C0D59A0, 16 bytes long.
 Data: < h  m           > 18 68 0D 0C 6D 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000016D0C0D6030, 16 bytes long.
 Data: <&#240;g  m           > F0 67 0D 0C 6D 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000016D0C0D5810, 16 bytes long.
 Data: <&#200;g  m           > C8 67 0D 0C 6D 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000016D0C0D6300, 16 bytes long.
 Data: <&#160;g  m           > A0 67 0D 0C 6D 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000016D0C0D5AE0, 16 bytes long.
 Data: <&#160;P  m           > A0 50 0D 0C 6D 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000016D0C0D50A0, 40 bytes long.
 Data: <&#224;Z  m    Q  m   > E0 5A 0D 0C 6D 01 00 00 10 51 0D 0C 6D 01 00 00 
{264} normal block at 0x0000016D0C0D6440, 16 bytes long.
 Data: < g  m           > 80 67 0D 0C 6D 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000016D0C0D6170, 16 bytes long.
 Data: <Xg  m           > 58 67 0D 0C 6D 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000016D0C0CFB50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x0000016D0C0D6260, 16 bytes long.
 Data: <0g  m           > 30 67 0D 0C 6D 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000016D0C0D6730, 992 bytes long.
 Data: <`b  m   P&#251;  m   > 60 62 0D 0C 6D 01 00 00 50 FB 0C 0C 6D 01 00 00 
{96} normal block at 0x0000016D0C0D00F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x0000016D0C0CDCB0, 16 bytes long.
 Data: < &#194;  m           > 90 C2 0B 0C 6D 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000016D0C0BC290, 40 bytes long.
 Data: <&#176;&#220;  m   &#240;   m   > B0 DC 0C 0C 6D 01 00 00 F0 00 0D 0C 6D 01 00 00 
{73} normal block at 0x0000016D0C0CD4E0, 16 bytes long.
 Data: < &#234;2`&#246;           > 80 EA 32 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000016D0C0CD580, 16 bytes long.
 Data: <@&#233;2`&#246;           > 40 E9 32 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000016D0C0CD800, 16 bytes long.
 Data: <&#248;W/`&#246;           > F8 57 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000016D0C0CD760, 16 bytes long.
 Data: <&#216;W/`&#246;           > D8 57 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000016D0C0CD710, 16 bytes long.
 Data: <P /`&#246;           > 50 04 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000016D0C0CDE90, 16 bytes long.
 Data: <0 /`&#246;           > 30 04 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000016D0C0CD530, 16 bytes long.
 Data: <&#224; /`&#246;           > E0 02 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000016D0C0CDF30, 16 bytes long.
 Data: <  /`&#246;           > 10 04 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000016D0C0CDB70, 16 bytes long.
 Data: <p /`&#246;           > 70 04 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000016D0C0CD6C0, 16 bytes long.
 Data: < &#192;-`&#246;           > 18 C0 2D 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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