Task 38612629

Name p38_A18_A08_r0_4-QUICO_ATM_OpenFF_p38-2-6-RND8762_0
Workunit 31565215
Created 16 Apr 2026, 9:41:38 UTC
Sent 16 Apr 2026, 9:41:47 UTC
Report deadline 21 Apr 2026, 9:41:47 UTC
Received 17 Apr 2026, 1:12:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651346
Run time 8 hours 53 min 54 sec
CPU time 8 hours 53 min 54 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,331.45 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 692.57 MB
Peak swap size 12.95 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
11:20:58 (12124): wrapper (7.9.26016): starting
11:20:58 (12124): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A08_0.pdb
QB_A18_A08_0.xml
QB_A18_A08.inpcrd
QB_A18_A08_input.yaml
QB_A18_A08.pdb
QB_A18_A08.prmtop
QB_A18_A08_sys.xml
run.bat
run.sh
11:20:59 (12124): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:20:59 (12124): 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
20:10:01 (12124): C:/Windows/system32/cmd.exe exited; CPU time 32034.937500
20:10:01 (12124): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 377468635 bytes.
Dumping objects ->
{3835568} normal block at 0x00000198BA3D2C60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835557} normal block at 0x00000198BA3D3050, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835546} normal block at 0x00000198BA3D3210, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835535} normal block at 0x00000198BA3D31A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835524} normal block at 0x00000198BA3D2BF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835493} normal block at 0x00000198BC219AC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835482} normal block at 0x00000198BA3FA820, 235 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) : {3835479} normal block at 0x00000198BA3CD870, 8 bytes long.
 Data: <   &#186;    > 00 00 90 BA 98 01 00 00 
{3834703} normal block at 0x00000198BA3BB7B0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x00000198BA3CD820, 8 bytes long.
 Data: < &#213;;&#186;    > 00 D5 3B BA 98 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000198BA3C0DF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000198BA3C2490, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x00000198BA3D3E40, 16 bytes long.
 Data: <&#216;O=&#186;            > D8 4F 3D BA 98 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000198BA3D41B0, 16 bytes long.
 Data: <&#176;O=&#186;            > B0 4F 3D BA 98 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000198BA3D0DA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x00000198BA3D4610, 16 bytes long.
 Data: < O=&#186;            > 88 4F 3D BA 98 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000198BA3D3B20, 16 bytes long.
 Data: <`O=&#186;            > 60 4F 3D BA 98 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000198BA3D3E90, 16 bytes long.
 Data: <8O=&#186;            > 38 4F 3D BA 98 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000198BA3D3DF0, 16 bytes long.
 Data: < O=&#186;            > 10 4F 3D BA 98 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000198BA3BC470, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x00000198BA3D3F80, 16 bytes long.
 Data: <X&#240;;&#186;            > 58 F0 3B BA 98 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000198BA3D07A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x00000198BA3D4480, 16 bytes long.
 Data: <0&#240;;&#186;            > 30 F0 3B BA 98 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000198BA3D38F0, 16 bytes long.
 Data: < &#240;;&#186;            > 08 F0 3B BA 98 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000198BA3D4430, 16 bytes long.
 Data: <&#224;&#239;;&#186;            > E0 EF 3B BA 98 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000198BA3D3D50, 16 bytes long.
 Data: <&#184;&#239;;&#186;            > B8 EF 3B BA 98 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000198BA3D4020, 16 bytes long.
 Data: < &#239;;&#186;            > 90 EF 3B BA 98 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000198BA3D3EE0, 16 bytes long.
 Data: <h&#239;;&#186;            > 68 EF 3B BA 98 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000198BA3D0D40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x00000198BA3D3A80, 16 bytes long.
 Data: <@&#239;;&#186;            > 40 EF 3B BA 98 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000198BA3BEF40, 320 bytes long.
 Data: < :=&#186;    @ =&#186;    > 80 3A 3D BA 98 01 00 00 40 0D 3D BA 98 01 00 00 
{273} normal block at 0x00000198BA3D3D00, 16 bytes long.
 Data: <&#240;N=&#186;            > F0 4E 3D BA 98 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000198BA3D45C0, 16 bytes long.
 Data: <&#200;N=&#186;            > C8 4E 3D BA 98 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000198BA3D09E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x00000198BA3D4160, 16 bytes long.
 Data: <&#160;N=&#186;            > A0 4E 3D BA 98 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000198BA3D0B00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x00000198BA3D4250, 16 bytes long.
 Data: <&#232;M=&#186;            > E8 4D 3D BA 98 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000198BA3D4570, 16 bytes long.
 Data: <&#192;M=&#186;            > C0 4D 3D BA 98 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000198BA3D4110, 16 bytes long.
 Data: < M=&#186;            > 98 4D 3D BA 98 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000198BA3D40C0, 16 bytes long.
 Data: <pM=&#186;            > 70 4D 3D BA 98 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000198BA3D3B70, 16 bytes long.
 Data: <HM=&#186;            > 48 4D 3D BA 98 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000198BA3D4750, 16 bytes long.
 Data: < M=&#186;            > 20 4D 3D BA 98 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000198BA3D3F30, 16 bytes long.
 Data: < &#225;;&#186;            > 20 E1 3B BA 98 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000198BA3BE120, 40 bytes long.
 Data: <0?=&#186;    &#192;&#154;!&#188;    > 30 3F 3D BA 98 01 00 00 C0 9A 21 BC 98 01 00 00 
{259} normal block at 0x00000198BA3D39E0, 16 bytes long.
 Data: < M=&#186;            > 00 4D 3D BA 98 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000198BA3D3AD0, 16 bytes long.
 Data: <&#216;L=&#186;            > D8 4C 3D BA 98 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000198BA3D0920, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x00000198BA3D3DA0, 16 bytes long.
 Data: <&#176;L=&#186;            > B0 4C 3D BA 98 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000198BA3D4CB0, 992 bytes long.
 Data: <&#160;==&#186;     	=&#186;    > A0 3D 3D BA 98 01 00 00 20 09 3D BA 98 01 00 00 
{91} normal block at 0x00000198BA3D0CE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x00000198BA3CCFB0, 16 bytes long.
 Data: < &#174;;&#186;            > 80 AE 3B BA 98 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000198BA3BAE80, 40 bytes long.
 Data: <&#176;&#207;<&#186;    &#224; =&#186;    > B0 CF 3C BA 98 01 00 00 E0 0C 3D BA 98 01 00 00 
{68} normal block at 0x00000198BA3CD910, 16 bytes long.
 Data: < &#234;&#147;&#217;&#247;           > 80 EA 93 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000198BA3CD7D0, 16 bytes long.
 Data: <@&#233;&#147;&#217;&#247;           > 40 E9 93 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000198BA3CDAA0, 16 bytes long.
 Data: <&#248;W &#217;&#247;           > F8 57 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000198BA3CDD20, 16 bytes long.
 Data: <&#216;W &#217;&#247;           > D8 57 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000198BA3CDC80, 16 bytes long.
 Data: <P  &#217;&#247;           > 50 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000198BA3CD0A0, 16 bytes long.
 Data: <0  &#217;&#247;           > 30 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000198BA3CD000, 16 bytes long.
 Data: <&#224;  &#217;&#247;           > E0 02 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000198BA3CD0F0, 16 bytes long.
 Data: <   &#217;&#247;           > 10 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000198BA3CD500, 16 bytes long.
 Data: <p  &#217;&#247;           > 70 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000198BA3CCF60, 16 bytes long.
 Data: < &#192;&#142;&#217;&#247;           > 18 C0 8E D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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