Task 38614012

Name p38_A27_A06_r0_3-QUICO_ATM_OpenFF_p38-2-6-RND6397_0
Workunit 31566416
Created 17 Apr 2026, 6:34:52 UTC
Sent 17 Apr 2026, 6:34:55 UTC
Report deadline 22 Apr 2026, 6:34:55 UTC
Received 17 Apr 2026, 13:30:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652067
Run time 6 hours 40 min 54 sec
CPU time 5 hours 26 min 49 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 24,818.34 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 714.42 MB
Peak swap size 6.98 GB
Peak disk usage 3.76 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
02:50:08 (1788): wrapper (7.9.26016): starting
02:50:08 (1788): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A06_0.pdb
QB_A27_A06_0.xml
QB_A27_A06.inpcrd
QB_A27_A06_input.yaml
QB_A27_A06.pdb
QB_A27_A06.prmtop
QB_A27_A06_sys.xml
run.bat
run.sh
02:50:09 (1788): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:50:09 (1788): 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
09:30:18 (1788): C:/Windows/system32/cmd.exe exited; CPU time 19609.906250
09:30:18 (1788): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 309582143 bytes.
Dumping objects ->
{3835268} normal block at 0x0000017F58003EF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835257} normal block at 0x0000017F58003E80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x0000017F58004040, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835235} normal block at 0x0000017F58003E10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x0000017F58003C50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835193} normal block at 0x0000017F59CF9F60, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835182} normal block at 0x0000017F57FF1330, 255 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) : {3835179} normal block at 0x0000017F57FFD130, 8 bytes long.
 Data: <  KX    > 00 00 4B 58 7F 01 00 00 
{3834570} normal block at 0x0000017F57FF10B0, 255 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x0000017F57FFD0E0, 8 bytes long.
 Data: <@&#213;&#254;W    > 40 D5 FE 57 7F 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000017F57FF11F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000017F57FF1AB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x0000017F580048C0, 16 bytes long.
 Data: <8X X            > 38 58 00 58 7F 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000017F580047D0, 16 bytes long.
 Data: < X X            > 10 58 00 58 7F 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000017F58000E50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x0000017F58004C30, 16 bytes long.
 Data: <&#232;W X            > E8 57 00 58 7F 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000017F580054A0, 16 bytes long.
 Data: <&#192;W X            > C0 57 00 58 7F 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000017F58005450, 16 bytes long.
 Data: < W X            > 98 57 00 58 7F 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000017F58004780, 16 bytes long.
 Data: <pW X            > 70 57 00 58 7F 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000017F58003D30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x0000017F58004CD0, 16 bytes long.
 Data: <X&#252;&#254;W            > 58 FC FE 57 7F 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000017F58001090, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x0000017F58005400, 16 bytes long.
 Data: <0&#252;&#254;W            > 30 FC FE 57 7F 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000017F58004730, 16 bytes long.
 Data: < &#252;&#254;W            > 08 FC FE 57 7F 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000017F58004550, 16 bytes long.
 Data: <&#224;&#251;&#254;W            > E0 FB FE 57 7F 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000017F58004F00, 16 bytes long.
 Data: <&#184;&#251;&#254;W            > B8 FB FE 57 7F 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000017F58004640, 16 bytes long.
 Data: < &#251;&#254;W            > 90 FB FE 57 7F 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000017F58005360, 16 bytes long.
 Data: <h&#251;&#254;W            > 68 FB FE 57 7F 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000017F58000C10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x0000017F58004870, 16 bytes long.
 Data: <@&#251;&#254;W            > 40 FB FE 57 7F 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000017F57FEFB40, 320 bytes long.
 Data: <pH X       X    > 70 48 00 58 7F 01 00 00 10 0C 00 58 7F 01 00 00 
{271} normal block at 0x0000017F580052C0, 16 bytes long.
 Data: <PW X            > 50 57 00 58 7F 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000017F58004820, 16 bytes long.
 Data: <(W X            > 28 57 00 58 7F 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000017F58000AF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x0000017F58005220, 16 bytes long.
 Data: < W X            > 00 57 00 58 7F 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000017F58000730, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x0000017F58005090, 16 bytes long.
 Data: <HV X            > 48 56 00 58 7F 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000017F58004DC0, 16 bytes long.
 Data: < V X            > 20 56 00 58 7F 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000017F580046E0, 16 bytes long.
 Data: <&#248;U X            > F8 55 00 58 7F 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000017F58005310, 16 bytes long.
 Data: <&#208;U X            > D0 55 00 58 7F 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000017F58005180, 16 bytes long.
 Data: <&#168;U X            > A8 55 00 58 7F 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000017F580045A0, 16 bytes long.
 Data: < U X            > 80 55 00 58 7F 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000017F580053B0, 16 bytes long.
 Data: <&#176;9 X            > B0 39 00 58 7F 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000017F580039B0, 40 bytes long.
 Data: <&#176;S X    `&#159;&#207;Y    > B0 53 00 58 7F 01 00 00 60 9F CF 59 7F 01 00 00 
{257} normal block at 0x0000017F58004AA0, 16 bytes long.
 Data: <`U X            > 60 55 00 58 7F 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000017F580045F0, 16 bytes long.
 Data: <8U X            > 38 55 00 58 7F 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000017F58000910, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x0000017F58004AF0, 16 bytes long.
 Data: < U X            > 10 55 00 58 7F 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000017F58005510, 992 bytes long.
 Data: <&#240;J X     	 X    > F0 4A 00 58 7F 01 00 00 10 09 00 58 7F 01 00 00 
{89} normal block at 0x0000017F580009D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x0000017F57FFD9F0, 16 bytes long.
 Data: <@&#196;&#254;W            > 40 C4 FE 57 7F 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000017F57FEC440, 40 bytes long.
 Data: <&#240;&#217;&#255;W    &#208;	 X    > F0 D9 FF 57 7F 01 00 00 D0 09 00 58 7F 01 00 00 
{66} normal block at 0x0000017F57FFD770, 16 bytes long.
 Data: < &#234; &#163;&#247;           > 80 EA 13 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000017F57FFD680, 16 bytes long.
 Data: <@&#233; &#163;&#247;           > 40 E9 13 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000017F57FFD040, 16 bytes long.
 Data: <&#248;W &#163;&#247;           > F8 57 10 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000017F57FFCFF0, 16 bytes long.
 Data: <&#216;W &#163;&#247;           > D8 57 10 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000017F57FFD220, 16 bytes long.
 Data: <P  &#163;&#247;           > 50 04 10 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000017F57FFD8B0, 16 bytes long.
 Data: <0  &#163;&#247;           > 30 04 10 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000017F57FFDAE0, 16 bytes long.
 Data: <&#224;  &#163;&#247;           > E0 02 10 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000017F57FFD090, 16 bytes long.
 Data: <   &#163;&#247;           > 10 04 10 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000017F57FFD860, 16 bytes long.
 Data: <p  &#163;&#247;           > 70 04 10 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000017F57FFD5E0, 16 bytes long.
 Data: < &#192; &#163;&#247;           > 18 C0 0E A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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