Task 38609799

Name p38_A27_A25_r0_1-QUICO_ATM_OpenFF_p38-1-6-RND8322_0
Workunit 31562801
Created 15 Apr 2026, 3:02:44 UTC
Sent 15 Apr 2026, 3:02:57 UTC
Report deadline 20 Apr 2026, 3:02:57 UTC
Received 19 Apr 2026, 1:52:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 611060
Run time 2 hours 37 min 14 sec
CPU time 2 hours 28 min 58 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 82,583.61 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 777.05 MB
Peak swap size 13.22 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:14:58 (124756): wrapper (7.9.26016): starting
16:14:58 (124756): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A25_0.pdb
QB_A27_A25_0.xml
QB_A27_A25.inpcrd
QB_A27_A25_input.yaml
QB_A27_A25.pdb
QB_A27_A25.prmtop
QB_A27_A25_sys.xml
run.bat
run.sh
16:14:59 (124756): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:14:59 (124756): 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
18:51:29 (124756): C:/Windows/system32/cmd.exe exited; CPU time 8938.984375
18:51:29 (124756): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 184762985 bytes.
Dumping objects ->
{3835510} normal block at 0x00000245EFC50600, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835499} normal block at 0x00000245EFC50590, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835488} normal block at 0x00000245EFC50520, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835477} normal block at 0x00000245EFC50360, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835466} normal block at 0x00000245EFC50130, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835435} normal block at 0x00000245F1936700, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835424} normal block at 0x00000245F194ED60, 102 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) : {3835421} normal block at 0x00000245EFC4D530, 8 bytes long.
 Data: <   &#240;E   > 00 00 0E F0 45 02 00 00 
{3834680} normal block at 0x00000245F194EC00, 102 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 0x00000245EFC4DCB0, 8 bytes long.
 Data: < &#216;&#195;&#239;E   > 20 D8 C3 EF 45 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000245EFC41810, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000245EFC3F680, 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 0x00000245EFC55710, 16 bytes long.
 Data: <&#232;e&#197;&#239;E           > E8 65 C5 EF 45 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000245EFC555D0, 16 bytes long.
 Data: <&#192;e&#197;&#239;E           > C0 65 C5 EF 45 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000245EFC51310, 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 0x00000245EFC55530, 16 bytes long.
 Data: < e&#197;&#239;E           > 98 65 C5 EF 45 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000245EFC55FD0, 16 bytes long.
 Data: <pe&#197;&#239;E           > 70 65 C5 EF 45 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000245EFC55E40, 16 bytes long.
 Data: <He&#197;&#239;E           > 48 65 C5 EF 45 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000245EFC559E0, 16 bytes long.
 Data: < e&#197;&#239;E           > 20 65 C5 EF 45 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000245EFC501A0, 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 0x00000245EFC56020, 16 bytes long.
 Data: <&#184;&#181;&#195;&#239;E           > B8 B5 C3 EF 45 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000245EFC511F0, 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 0x00000245EFC55DA0, 16 bytes long.
 Data: < &#181;&#195;&#239;E           > 90 B5 C3 EF 45 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000245EFC553F0, 16 bytes long.
 Data: <h&#181;&#195;&#239;E           > 68 B5 C3 EF 45 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000245EFC55D50, 16 bytes long.
 Data: <@&#181;&#195;&#239;E           > 40 B5 C3 EF 45 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000245EFC55C60, 16 bytes long.
 Data: < &#181;&#195;&#239;E           > 18 B5 C3 EF 45 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000245EFC556C0, 16 bytes long.
 Data: <&#240;&#180;&#195;&#239;E           > F0 B4 C3 EF 45 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000245EFC558F0, 16 bytes long.
 Data: <&#200;&#180;&#195;&#239;E           > C8 B4 C3 EF 45 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000245EFC50F50, 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 0x00000245EFC55DF0, 16 bytes long.
 Data: <&#160;&#180;&#195;&#239;E           > A0 B4 C3 EF 45 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000245EFC3B4A0, 320 bytes long.
 Data: <&#240;]&#197;&#239;E   P &#197;&#239;E   > F0 5D C5 EF 45 02 00 00 50 0F C5 EF 45 02 00 00 
{276} normal block at 0x00000245EFC55BC0, 16 bytes long.
 Data: < e&#197;&#239;E           > 00 65 C5 EF 45 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000245EFC55A30, 16 bytes long.
 Data: <&#216;d&#197;&#239;E           > D8 64 C5 EF 45 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000245EFC51010, 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 0x00000245EFC55490, 16 bytes long.
 Data: <&#176;d&#197;&#239;E           > B0 64 C5 EF 45 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000245EFC50EF0, 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 0x00000245EFC56110, 16 bytes long.
 Data: <&#248;c&#197;&#239;E           > F8 63 C5 EF 45 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000245EFC558A0, 16 bytes long.
 Data: <&#208;c&#197;&#239;E           > D0 63 C5 EF 45 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000245EFC56200, 16 bytes long.
 Data: <&#168;c&#197;&#239;E           > A8 63 C5 EF 45 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000245EFC55B70, 16 bytes long.
 Data: < c&#197;&#239;E           > 80 63 C5 EF 45 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000245EFC55760, 16 bytes long.
 Data: <Xc&#197;&#239;E           > 58 63 C5 EF 45 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000245EFC55F30, 16 bytes long.
 Data: <0c&#197;&#239;E           > 30 63 C5 EF 45 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000245EFC55580, 16 bytes long.
 Data: <&#208; &#197;&#239;E           > D0 03 C5 EF 45 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000245EFC503D0, 40 bytes long.
 Data: < U&#197;&#239;E    g&#147;&#241;E   > 80 55 C5 EF 45 02 00 00 00 67 93 F1 45 02 00 00 
{262} normal block at 0x00000245EFC55620, 16 bytes long.
 Data: < c&#197;&#239;E           > 10 63 C5 EF 45 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000245EFC55440, 16 bytes long.
 Data: <&#232;b&#197;&#239;E           > E8 62 C5 EF 45 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000245EFC50E90, 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 0x00000245EFC561B0, 16 bytes long.
 Data: <&#192;b&#197;&#239;E           > C0 62 C5 EF 45 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000245EFC562C0, 992 bytes long.
 Data: <&#176;a&#197;&#239;E     &#197;&#239;E   > B0 61 C5 EF 45 02 00 00 90 0E C5 EF 45 02 00 00 
{94} normal block at 0x00000245EFC50BF0, 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 0x00000245EFC4D9E0, 16 bytes long.
 Data: < &#199;&#195;&#239;E           > 20 C7 C3 EF 45 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000245EFC3C720, 40 bytes long.
 Data: <&#224;&#217;&#196;&#239;E   &#240; &#197;&#239;E   > E0 D9 C4 EF 45 02 00 00 F0 0B C5 EF 45 02 00 00 
{71} normal block at 0x00000245EFC4DE90, 16 bytes long.
 Data: < &#234;&#212;(&#246;           > 80 EA D4 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000245EFC4D4E0, 16 bytes long.
 Data: <@&#233;&#212;(&#246;           > 40 E9 D4 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000245EFC4D8F0, 16 bytes long.
 Data: <&#248;W&#209;(&#246;           > F8 57 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000245EFC4D120, 16 bytes long.
 Data: <&#216;W&#209;(&#246;           > D8 57 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000245EFC4D760, 16 bytes long.
 Data: <P &#209;(&#246;           > 50 04 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000245EFC4D490, 16 bytes long.
 Data: <0 &#209;(&#246;           > 30 04 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000245EFC4D0D0, 16 bytes long.
 Data: <&#224; &#209;(&#246;           > E0 02 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000245EFC4D080, 16 bytes long.
 Data: <  &#209;(&#246;           > 10 04 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000245EFC4D440, 16 bytes long.
 Data: <p &#209;(&#246;           > 70 04 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000245EFC4D710, 16 bytes long.
 Data: < &#192;&#207;(&#246;           > 18 C0 CF 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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