Task 38644971

Name p38_3_A05_A34_r0_3-QUICO_ATM_OpenFF_NAGL_p38_3-5-6-RND6072_0
Workunit 31590148
Created 11 May 2026, 2:07:08 UTC
Sent 11 May 2026, 2:07:26 UTC
Report deadline 16 May 2026, 2:07:26 UTC
Received 11 May 2026, 7:49:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 506550
Run time 5 hours 9 min 28 sec
CPU time 5 hours 9 min 28 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,073.56 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 726.05 MB
Peak swap size 13.18 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
19:36:53 (27512): wrapper (7.9.26016): starting
19:36:53 (27512): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A34_0.pdb
QB_A05_A34_0.xml
QB_A05_A34.inpcrd
QB_A05_A34_input.yaml
QB_A05_A34.pdb
QB_A05_A34.prmtop
QB_A05_A34_sys.xml
run.bat
run.sh
19:36:56 (27512): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:36:56 (27512): 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
00:49:17 (27512): C:/Windows/system32/cmd.exe exited; CPU time 18568.812500
00:49:17 (27512): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 236151235 bytes.
Dumping objects ->
{3835320} normal block at 0x000001E87C0A8A50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835309} normal block at 0x000001E87C0A8EB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x000001E87C0A84A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835287} normal block at 0x000001E87A3250A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x000001E87A324FC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835245} normal block at 0x000001E87C0B6DB0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x000001E87A349DD0, 155 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) : {3835231} normal block at 0x000001E87A31B1E0, 8 bytes long.
 Data: <  ,z&#232;   > 00 00 2C 7A E8 01 00 00 
{3834583} normal block at 0x000001E87A34A150, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001E87A31AA10, 8 bytes long.
 Data: < D2z&#232;   > 00 44 32 7A E8 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001E87A320F60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E87A316030, 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 0x000001E87A325A30, 16 bytes long.
 Data: <Hj2z&#232;           > 48 6A 32 7A E8 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E87A3263E0, 16 bytes long.
 Data: < j2z&#232;           > 20 6A 32 7A E8 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E87A31E4E0, 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 0x000001E87A326340, 16 bytes long.
 Data: <&#248;i2z&#232;           > F8 69 32 7A E8 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E87A3262F0, 16 bytes long.
 Data: <&#208;i2z&#232;           > D0 69 32 7A E8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E87A3262A0, 16 bytes long.
 Data: <&#168;i2z&#232;           > A8 69 32 7A E8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E87A326660, 16 bytes long.
 Data: < i2z&#232;           > 80 69 32 7A E8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E87A324AF0, 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 0x000001E87A325C10, 16 bytes long.
 Data: <H&#181;0z&#232;           > 48 B5 30 7A E8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E87A31EC00, 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 0x000001E87A326250, 16 bytes long.
 Data: < &#181;0z&#232;           > 20 B5 30 7A E8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E87A326200, 16 bytes long.
 Data: <&#248;&#180;0z&#232;           > F8 B4 30 7A E8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E87A3261B0, 16 bytes long.
 Data: <&#208;&#180;0z&#232;           > D0 B4 30 7A E8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E87A3259E0, 16 bytes long.
 Data: <&#168;&#180;0z&#232;           > A8 B4 30 7A E8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E87A3265C0, 16 bytes long.
 Data: < &#180;0z&#232;           > 80 B4 30 7A E8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E87A325AD0, 16 bytes long.
 Data: <X&#180;0z&#232;           > 58 B4 30 7A E8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E87A31E6C0, 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 0x000001E87A326110, 16 bytes long.
 Data: <0&#180;0z&#232;           > 30 B4 30 7A E8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E87A30B430, 320 bytes long.
 Data: < a2z&#232;   &#192;&#230;1z&#232;   > 10 61 32 7A E8 01 00 00 C0 E6 31 7A E8 01 00 00 
{275} normal block at 0x000001E87A326160, 16 bytes long.
 Data: <`i2z&#232;           > 60 69 32 7A E8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E87A325990, 16 bytes long.
 Data: <8i2z&#232;           > 38 69 32 7A E8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E87A31ED80, 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 0x000001E87A325B70, 16 bytes long.
 Data: < i2z&#232;           > 10 69 32 7A E8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E87A31E540, 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 0x000001E87A3260C0, 16 bytes long.
 Data: <Xh2z&#232;           > 58 68 32 7A E8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E87A325940, 16 bytes long.
 Data: <0h2z&#232;           > 30 68 32 7A E8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E87A326070, 16 bytes long.
 Data: < h2z&#232;           > 08 68 32 7A E8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E87A326020, 16 bytes long.
 Data: <&#224;g2z&#232;           > E0 67 32 7A E8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E87A325FD0, 16 bytes long.
 Data: <&#184;g2z&#232;           > B8 67 32 7A E8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E87A325F30, 16 bytes long.
 Data: < g2z&#232;           > 90 67 32 7A E8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E87A326390, 16 bytes long.
 Data: <PO2z&#232;           > 50 4F 32 7A E8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E87A324F50, 40 bytes long.
 Data: < c2z&#232;   &#176;m |&#232;   > 90 63 32 7A E8 01 00 00 B0 6D 0B 7C E8 01 00 00 
{261} normal block at 0x000001E87A325850, 16 bytes long.
 Data: <pg2z&#232;           > 70 67 32 7A E8 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E87A325A80, 16 bytes long.
 Data: <Hg2z&#232;           > 48 67 32 7A E8 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E87A31EF00, 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 0x000001E87A325BC0, 16 bytes long.
 Data: < g2z&#232;           > 20 67 32 7A E8 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E87A326720, 992 bytes long.
 Data: <&#192;[2z&#232;    &#239;1z&#232;   > C0 5B 32 7A E8 01 00 00 00 EF 31 7A E8 01 00 00 
{93} normal block at 0x000001E87A31E720, 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 0x000001E87A31B230, 16 bytes long.
 Data: <@L2z&#232;           > 40 4C 32 7A E8 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001E87A324C40, 40 bytes long.
 Data: <0&#178;1z&#232;    &#231;1z&#232;   > 30 B2 31 7A E8 01 00 00 20 E7 31 7A E8 01 00 00 
{70} normal block at 0x000001E87A31AB00, 16 bytes long.
 Data: < &#234; 8&#246;           > 80 EA 0C 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E87A31B2D0, 16 bytes long.
 Data: <@&#233; 8&#246;           > 40 E9 0C 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E87A31B190, 16 bytes long.
 Data: <&#248;W	8&#246;           > F8 57 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E87A31B0F0, 16 bytes long.
 Data: <&#216;W	8&#246;           > D8 57 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E87A31B0A0, 16 bytes long.
 Data: <P 	8&#246;           > 50 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E87A31B500, 16 bytes long.
 Data: <0 	8&#246;           > 30 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E87A31A920, 16 bytes long.
 Data: <&#224; 	8&#246;           > E0 02 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E87A31AA60, 16 bytes long.
 Data: <  	8&#246;           > 10 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E87A31B050, 16 bytes long.
 Data: <p 	8&#246;           > 70 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E87A31A970, 16 bytes long.
 Data: < &#192; 8&#246;           > 18 C0 07 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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