Task 38624532

Name p38_A19_A31_r0_5-QUICO_ATM_OpenFF_p38-5-6-RND5613_1
Workunit 31574776
Created 23 Apr 2026, 3:53:42 UTC
Sent 23 Apr 2026, 3:53:44 UTC
Report deadline 28 Apr 2026, 3:53:44 UTC
Received 23 Apr 2026, 8:27:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618582
Run time 4 hours 29 min 16 sec
CPU time 4 hours 29 min 16 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,073.52 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 317.07 MB
Peak swap size 13.11 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
20:59:34 (19520): wrapper (7.9.26016): starting
20:59:34 (19520): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A31_0.pdb
QB_A19_A31_0.xml
QB_A19_A31.inpcrd
QB_A19_A31_input.yaml
QB_A19_A31.pdb
QB_A19_A31.prmtop
QB_A19_A31_sys.xml
run.bat
run.sh
20:59:36 (19520): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:59:36 (19520): 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\3\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\3\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
01:24:06 (19520): C:/Windows/system32/cmd.exe exited; CPU time 16156.875000
01:24:06 (19520): 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: 211575375 bytes.
Dumping objects ->
{3835322} normal block at 0x000002614080CDC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835311} normal block at 0x000002614080C960, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835300} normal block at 0x000002614080D140, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835289} normal block at 0x000002613EAB47E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835278} normal block at 0x000002613EAB4D90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835247} normal block at 0x00000261408541C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x00000261408B5B70, 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) : {3835233} normal block at 0x000002613EAAD4F0, 8 bytes long.
 Data: <  &#166;>a   > 00 00 A6 3E 61 02 00 00 
{3834585} normal block at 0x00000261408B5710, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000002613EAAD4A0, 8 bytes long.
 Data: <&#160;*&#142;@a   > A0 2A 8E 40 61 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002613EAA12B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002613EAA2210, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000002613EAB5400, 16 bytes long.
 Data: <&#248;e&#171;>a           > F8 65 AB 3E 61 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002613EAB5F40, 16 bytes long.
 Data: <&#208;e&#171;>a           > D0 65 AB 3E 61 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002613EAB1380, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000002613EAB5900, 16 bytes long.
 Data: <&#168;e&#171;>a           > A8 65 AB 3E 61 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002613EAB5720, 16 bytes long.
 Data: < e&#171;>a           > 80 65 AB 3E 61 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002613EAB5680, 16 bytes long.
 Data: <Xe&#171;>a           > 58 65 AB 3E 61 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002613EAB5CC0, 16 bytes long.
 Data: <0e&#171;>a           > 30 65 AB 3E 61 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002613EAB48C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000002613EAB58B0, 16 bytes long.
 Data: <(&#248;&#169;>a           > 28 F8 A9 3E 61 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002613EAB0A80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000002613EAB5EF0, 16 bytes long.
 Data: < &#248;&#169;>a           > 00 F8 A9 3E 61 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002613EAB59A0, 16 bytes long.
 Data: <&#216;&#247;&#169;>a           > D8 F7 A9 3E 61 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002613EAB56D0, 16 bytes long.
 Data: <&#176;&#247;&#169;>a           > B0 F7 A9 3E 61 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002613EAB5A90, 16 bytes long.
 Data: < &#247;&#169;>a           > 88 F7 A9 3E 61 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002613EAB53B0, 16 bytes long.
 Data: <`&#247;&#169;>a           > 60 F7 A9 3E 61 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002613EAB5360, 16 bytes long.
 Data: <8&#247;&#169;>a           > 38 F7 A9 3E 61 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002613EAB0C60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000002613EAB60D0, 16 bytes long.
 Data: < &#247;&#169;>a           > 10 F7 A9 3E 61 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002613EA9F710, 320 bytes long.
 Data: <&#208;`&#171;>a   ` &#171;>a   > D0 60 AB 3E 61 02 00 00 60 0C AB 3E 61 02 00 00 
{276} normal block at 0x000002613EAB5630, 16 bytes long.
 Data: < e&#171;>a           > 10 65 AB 3E 61 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002613EAB5310, 16 bytes long.
 Data: <&#232;d&#171;>a           > E8 64 AB 3E 61 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002613EAB0F60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000002613EAB5A40, 16 bytes long.
 Data: <&#192;d&#171;>a           > C0 64 AB 3E 61 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002613EAB0900, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000002613EAB5DB0, 16 bytes long.
 Data: < d&#171;>a           > 08 64 AB 3E 61 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002613EAB6260, 16 bytes long.
 Data: <&#224;c&#171;>a           > E0 63 AB 3E 61 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002613EAB61C0, 16 bytes long.
 Data: <&#184;c&#171;>a           > B8 63 AB 3E 61 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002613EAB5E00, 16 bytes long.
 Data: < c&#171;>a           > 90 63 AB 3E 61 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002613EAB57C0, 16 bytes long.
 Data: <hc&#171;>a           > 68 63 AB 3E 61 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002613EAB5C70, 16 bytes long.
 Data: <@c&#171;>a           > 40 63 AB 3E 61 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002613EAB59F0, 16 bytes long.
 Data: < N&#171;>a           > 00 4E AB 3E 61 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002613EAB4E00, 40 bytes long.
 Data: <&#240;Y&#171;>a   &#192;A&#133;@a   > F0 59 AB 3E 61 02 00 00 C0 41 85 40 61 02 00 00 
{262} normal block at 0x000002613EAB55E0, 16 bytes long.
 Data: < c&#171;>a           > 20 63 AB 3E 61 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002613EAB5950, 16 bytes long.
 Data: <&#248;b&#171;>a           > F8 62 AB 3E 61 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002613EAB0CC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000002613EAB6210, 16 bytes long.
 Data: <&#208;b&#171;>a           > D0 62 AB 3E 61 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002613EAB62D0, 992 bytes long.
 Data: < b&#171;>a   &#192; &#171;>a   > 10 62 AB 3E 61 02 00 00 C0 0C AB 3E 61 02 00 00 
{94} normal block at 0x000002613EAB0BA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000002613EAAD130, 16 bytes long.
 Data: < J&#171;>a           > 10 4A AB 3E 61 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002613EAB4A10, 40 bytes long.
 Data: <0&#209;&#170;>a   &#160; &#171;>a   > 30 D1 AA 3E 61 02 00 00 A0 0B AB 3E 61 02 00 00 
{71} normal block at 0x000002613EAADB80, 16 bytes long.
 Data: < &#234;&#226;y&#247;           > 80 EA E2 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002613EAADB30, 16 bytes long.
 Data: <@&#233;&#226;y&#247;           > 40 E9 E2 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002613EAADC20, 16 bytes long.
 Data: <&#248;W&#223;y&#247;           > F8 57 DF 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002613EAAD040, 16 bytes long.
 Data: <&#216;W&#223;y&#247;           > D8 57 DF 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002613EAAD7C0, 16 bytes long.
 Data: <P &#223;y&#247;           > 50 04 DF 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002613EAAD950, 16 bytes long.
 Data: <0 &#223;y&#247;           > 30 04 DF 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002613EAACFF0, 16 bytes long.
 Data: <&#224; &#223;y&#247;           > E0 02 DF 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002613EAACF00, 16 bytes long.
 Data: <  &#223;y&#247;           > 10 04 DF 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002613EAAD400, 16 bytes long.
 Data: <p &#223;y&#247;           > 70 04 DF 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002613EAACEB0, 16 bytes long.
 Data: < &#192;&#221;y&#247;           > 18 C0 DD 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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