Task 38608858

Name p38_A27_A14_r0_4-QUICO_ATM_OpenFF_p38-0-6-RND0464_2
Workunit 31561593
Created 14 Apr 2026, 19:01:57 UTC
Sent 14 Apr 2026, 19:02:12 UTC
Report deadline 19 Apr 2026, 19:02:12 UTC
Received 15 Apr 2026, 4:09:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 644675
Run time 3 hours 2 min 54 sec
CPU time 3 hours 2 min 54 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 56,780.30 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 713.68 MB
Peak swap size 10.05 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
21:11:35 (60404): wrapper (7.9.26016): starting
21:11:35 (60404): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A14_0.pdb
QB_A27_A14_0.xml
QB_A27_A14.inpcrd
QB_A27_A14_input.yaml
QB_A27_A14.pdb
QB_A27_A14.prmtop
QB_A27_A14_sys.xml
run.bat
run.sh
21:11:36 (60404): Library/usr/bin/tar.exe exited; CPU time 0.031250
21:11:36 (60404): 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
00:08:00 (60404): C:/Windows/system32/cmd.exe exited; CPU time 10974.750000
00:08:00 (60404): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 181893439 bytes.
Dumping objects ->
{3835593} normal block at 0x00000202A0300DD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835582} normal block at 0x00000202A0300900, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835571} normal block at 0x00000202A0300740, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835560} normal block at 0x00000202A0301310, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835549} normal block at 0x00000202A0301230, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835518} normal block at 0x00000202A032D600, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835505} normal block at 0x000002029E62D640, 8 bytes long.
 Data: <  &#186;&#158;    > 00 00 BA 9E 02 02 00 00 
{3833965} normal block at 0x000002029E62DC80, 8 bytes long.
 Data: <&#208;T@&#160;    > D0 54 40 A0 02 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000002029E620EE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002029E622450, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000002029E6362D0, 16 bytes long.
 Data: < mc&#158;            > 98 6D 63 9E 02 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002029E636820, 16 bytes long.
 Data: <pmc&#158;            > 70 6D 63 9E 02 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002029E62F5C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000002029E635BA0, 16 bytes long.
 Data: <Hmc&#158;            > 48 6D 63 9E 02 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002029E636690, 16 bytes long.
 Data: < mc&#158;            > 20 6D 63 9E 02 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002029E6360F0, 16 bytes long.
 Data: <&#248;lc&#158;            > F8 6C 63 9E 02 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002029E635F60, 16 bytes long.
 Data: <&#208;lc&#158;            > D0 6C 63 9E 02 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002029E633FB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000002029E636640, 16 bytes long.
 Data: <H-b&#158;            > 48 2D 62 9E 02 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002029E62FC20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000002029E636050, 16 bytes long.
 Data: < -b&#158;            > 20 2D 62 9E 02 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002029E6365F0, 16 bytes long.
 Data: <&#248;,b&#158;            > F8 2C 62 9E 02 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002029E6365A0, 16 bytes long.
 Data: <&#208;,b&#158;            > D0 2C 62 9E 02 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002029E635B50, 16 bytes long.
 Data: <&#168;,b&#158;            > A8 2C 62 9E 02 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002029E635E70, 16 bytes long.
 Data: < ,b&#158;            > 80 2C 62 9E 02 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002029E635B00, 16 bytes long.
 Data: <X,b&#158;            > 58 2C 62 9E 02 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002029E62FE00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000002029E635C40, 16 bytes long.
 Data: <0,b&#158;            > 30 2C 62 9E 02 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002029E622C30, 320 bytes long.
 Data: <@\c&#158;     &#254;b&#158;    > 40 5C 63 9E 02 02 00 00 00 FE 62 9E 02 02 00 00 
{278} normal block at 0x000002029E635F10, 16 bytes long.
 Data: <&#176;lc&#158;            > B0 6C 63 9E 02 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002029E635FB0, 16 bytes long.
 Data: < lc&#158;            > 88 6C 63 9E 02 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002029E6304C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000002029E6360A0, 16 bytes long.
 Data: <`lc&#158;            > 60 6C 63 9E 02 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002029E62F620, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000002029E636320, 16 bytes long.
 Data: <&#168;kc&#158;            > A8 6B 63 9E 02 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002029E636910, 16 bytes long.
 Data: < kc&#158;            > 80 6B 63 9E 02 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002029E635E20, 16 bytes long.
 Data: <Xkc&#158;            > 58 6B 63 9E 02 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002029E636370, 16 bytes long.
 Data: <0kc&#158;            > 30 6B 63 9E 02 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002029E635D80, 16 bytes long.
 Data: < kc&#158;            > 08 6B 63 9E 02 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002029E635AB0, 16 bytes long.
 Data: <&#224;jc&#158;            > E0 6A 63 9E 02 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002029E6368C0, 16 bytes long.
 Data: < Ac&#158;            > 00 41 63 9E 02 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002029E634100, 40 bytes long.
 Data: <&#192;hc&#158;     &#214;2&#160;    > C0 68 63 9E 02 02 00 00 00 D6 32 A0 02 02 00 00 
{264} normal block at 0x000002029E6364B0, 16 bytes long.
 Data: <&#192;jc&#158;            > C0 6A 63 9E 02 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002029E636190, 16 bytes long.
 Data: < jc&#158;            > 98 6A 63 9E 02 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002029E62F800, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000002029E636550, 16 bytes long.
 Data: <pjc&#158;            > 70 6A 63 9E 02 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002029E636A70, 992 bytes long.
 Data: <Pec&#158;     &#248;b&#158;    > 50 65 63 9E 02 02 00 00 00 F8 62 9E 02 02 00 00 
{96} normal block at 0x000002029E62FAA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000002029E62D460, 16 bytes long.
 Data: <pAc&#158;            > 70 41 63 9E 02 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000002029E634170, 40 bytes long.
 Data: <`&#212;b&#158;    &#160;&#250;b&#158;    > 60 D4 62 9E 02 02 00 00 A0 FA 62 9E 02 02 00 00 
{73} normal block at 0x000002029E62DAF0, 16 bytes long.
 Data: < &#234; &#223;&#247;           > 80 EA 12 DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002029E62D780, 16 bytes long.
 Data: <@&#233; &#223;&#247;           > 40 E9 12 DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002029E62DAA0, 16 bytes long.
 Data: <&#248;W &#223;&#247;           > F8 57 0F DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002029E62D410, 16 bytes long.
 Data: <&#216;W &#223;&#247;           > D8 57 0F DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002029E62D730, 16 bytes long.
 Data: <P  &#223;&#247;           > 50 04 0F DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002029E62DDC0, 16 bytes long.
 Data: <0  &#223;&#247;           > 30 04 0F DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002029E62D870, 16 bytes long.
 Data: <&#224;  &#223;&#247;           > E0 02 0F DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002029E62D9B0, 16 bytes long.
 Data: <   &#223;&#247;           > 10 04 0F DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002029E62D960, 16 bytes long.
 Data: <p  &#223;&#247;           > 70 04 0F DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002029E62E1D0, 16 bytes long.
 Data: < &#192; &#223;&#247;           > 18 C0 0D DF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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