Task 38615818

Name p38_2_A27_A22_r0_5-QUICO_ATM_OpenFF_NAGL_p38_2-0-6-RND2491_1
Workunit 31567895
Created 17 Apr 2026, 17:29:23 UTC
Sent 17 Apr 2026, 17:40:25 UTC
Report deadline 22 Apr 2026, 17:40:25 UTC
Received 17 Apr 2026, 22:27:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613873
Run time 4 hours 37 min
CPU time 4 hours 37 min
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,776.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 639.31 MB
Peak swap size 6.97 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:00:59 (16908): wrapper (7.9.26016): starting
20:00:59 (16908): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A22_0.pdb
QB_A27_A22_0.xml
QB_A27_A22.inpcrd
QB_A27_A22_input.yaml
QB_A27_A22.pdb
QB_A27_A22.prmtop
QB_A27_A22_sys.xml
run.bat
run.sh
20:01:00 (16908): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:01:00 (16908): 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
00:26:36 (16908): C:/Windows/system32/cmd.exe exited; CPU time 16620.046875
00:26:36 (16908): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 207868383 bytes.
Dumping objects ->
{3835214} normal block at 0x0000022C06E50990, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x0000022C06E50E60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x0000022C06E50CA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835181} normal block at 0x0000022C06E50920, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835170} normal block at 0x0000022C06E516B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835139} normal block at 0x0000022C06EFB900, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835128} normal block at 0x0000022C07014430, 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) : {3835125} normal block at 0x0000022C05367DD0, 8 bytes long.
 Data: <  4 ,   > 00 00 34 05 2C 02 00 00 
{3834527} normal block at 0x0000022C07013C10, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x0000022C05368050, 8 bytes long.
 Data: < W  ,   > 00 57 01 07 2C 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000022C05370D00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022C0535ADC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000022C053722E0, 16 bytes long.
 Data: <&#232;47 ,           > E8 34 37 05 2C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022C053726A0, 16 bytes long.
 Data: <&#192;47 ,           > C0 34 37 05 2C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022C0536D530, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000022C05372740, 16 bytes long.
 Data: < 47 ,           > 98 34 37 05 2C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022C05372380, 16 bytes long.
 Data: <p47 ,           > 70 34 37 05 2C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022C05372240, 16 bytes long.
 Data: <H47 ,           > 48 34 37 05 2C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022C05372010, 16 bytes long.
 Data: < 47 ,           > 20 34 37 05 2C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022C0536C400, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000022C05371FC0, 16 bytes long.
 Data: <&#248;&#208;6 ,           > F8 D0 36 05 2C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022C0536DB30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000022C053727E0, 16 bytes long.
 Data: <&#208;&#208;6 ,           > D0 D0 36 05 2C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022C05372920, 16 bytes long.
 Data: <&#168;&#208;6 ,           > A8 D0 36 05 2C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022C05371CF0, 16 bytes long.
 Data: < &#208;6 ,           > 80 D0 36 05 2C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022C05372650, 16 bytes long.
 Data: <X&#208;6 ,           > 58 D0 36 05 2C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022C05371E80, 16 bytes long.
 Data: <0&#208;6 ,           > 30 D0 36 05 2C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022C05372600, 16 bytes long.
 Data: < &#208;6 ,           > 08 D0 36 05 2C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022C0536D6B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x0000022C05372A10, 16 bytes long.
 Data: <&#224;&#207;6 ,           > E0 CF 36 05 2C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022C0536CFE0, 320 bytes long.
 Data: < *7 ,   &#176;&#214;6 ,   > 10 2A 37 05 2C 02 00 00 B0 D6 36 05 2C 02 00 00 
{268} normal block at 0x0000022C05371F70, 16 bytes long.
 Data: < 47 ,           > 00 34 37 05 2C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022C05371ED0, 16 bytes long.
 Data: <&#216;37 ,           > D8 33 37 05 2C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022C0536D1D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000022C05372B50, 16 bytes long.
 Data: <&#176;37 ,           > B0 33 37 05 2C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022C0536DBF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000022C05372B00, 16 bytes long.
 Data: <&#248;27 ,           > F8 32 37 05 2C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022C05372AB0, 16 bytes long.
 Data: <&#208;27 ,           > D0 32 37 05 2C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022C053721F0, 16 bytes long.
 Data: <&#168;27 ,           > A8 32 37 05 2C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022C05372790, 16 bytes long.
 Data: < 27 ,           > 80 32 37 05 2C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022C05372290, 16 bytes long.
 Data: <X27 ,           > 58 32 37 05 2C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022C05371E30, 16 bytes long.
 Data: <027 ,           > 30 32 37 05 2C 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000022C05372470, 16 bytes long.
 Data: < &#195;6 ,           > 90 C3 36 05 2C 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000022C0536C390, 40 bytes long.
 Data: <p$7 ,    &#185;&#239; ,   > 70 24 37 05 2C 02 00 00 00 B9 EF 06 2C 02 00 00 
{254} normal block at 0x0000022C05371DE0, 16 bytes long.
 Data: < 27 ,           > 10 32 37 05 2C 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000022C053721A0, 16 bytes long.
 Data: <&#232;17 ,           > E8 31 37 05 2C 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000022C0536E0D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000022C05371CA0, 16 bytes long.
 Data: <&#192;17 ,           > C0 31 37 05 2C 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000022C053731C0, 992 bytes long.
 Data: <&#160; 7 ,   &#208;&#224;6 ,   > A0 1C 37 05 2C 02 00 00 D0 E0 36 05 2C 02 00 00 
{86} normal block at 0x0000022C0536D410, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000022C05367CE0, 16 bytes long.
 Data: < &#192;6 ,           > 80 C0 36 05 2C 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000022C0536C080, 40 bytes long.
 Data: <&#224;|6 ,    &#212;6 ,   > E0 7C 36 05 2C 02 00 00 10 D4 36 05 2C 02 00 00 
{63} normal block at 0x0000022C05367EC0, 16 bytes long.
 Data: < &#234; &#179;&#246;           > 80 EA 80 B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022C05367BA0, 16 bytes long.
 Data: <@&#233; &#179;&#246;           > 40 E9 80 B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022C053680A0, 16 bytes long.
 Data: <&#248;W}&#179;&#246;           > F8 57 7D B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022C05367830, 16 bytes long.
 Data: <&#216;W}&#179;&#246;           > D8 57 7D B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000022C05367790, 16 bytes long.
 Data: <P }&#179;&#246;           > 50 04 7D B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000022C05367B50, 16 bytes long.
 Data: <0 }&#179;&#246;           > 30 04 7D B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000022C05367B00, 16 bytes long.
 Data: <&#224; }&#179;&#246;           > E0 02 7D B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000022C053677E0, 16 bytes long.
 Data: <  }&#179;&#246;           > 10 04 7D B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000022C05367880, 16 bytes long.
 Data: <p }&#179;&#246;           > 70 04 7D B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000022C05367FB0, 16 bytes long.
 Data: < &#192;{&#179;&#246;           > 18 C0 7B B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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