Task 38611723

Name p38_A34_A11_r0_4-QUICO_ATM_OpenFF_p38-5-6-RND1029_0
Workunit 31564417
Created 15 Apr 2026, 22:43:50 UTC
Sent 15 Apr 2026, 22:43:59 UTC
Report deadline 20 Apr 2026, 22:43:59 UTC
Received 16 Apr 2026, 2:01:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651810
Run time 3 hours 17 min 11 sec
CPU time 3 hours 21 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,247.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 672.43 MB
Peak swap size 12.94 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
00:44:44 (27280): wrapper (7.9.26016): starting
00:44:44 (27280): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A11_0.pdb
QB_A34_A11_0.xml
QB_A34_A11.inpcrd
QB_A34_A11_input.yaml
QB_A34_A11.pdb
QB_A34_A11.prmtop
QB_A34_A11_sys.xml
run.bat
run.sh
00:44:45 (27280): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:44:45 (27280): 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
04:00:47 (27280): C:/Windows/system32/cmd.exe exited; CPU time 12108.859375
04:00:47 (27280): 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: 183761809 bytes.
Dumping objects ->
{3835232} normal block at 0x000002B2DDD37430, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x000002B2DDD37200, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x000002B2DDD376D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835199} normal block at 0x000002B2DDD37350, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835188} normal block at 0x000002B2DDD372E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835157} normal block at 0x000002B2DFA77E50, 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) : {3835144} normal block at 0x000002B2DDD30040, 8 bytes long.
 Data: <  ,&#222;    > 00 00 2C DE B2 02 00 00 
{3833957} normal block at 0x000002B2DDD30180, 8 bytes long.
 Data: < &#233; &#223;    > 00 E9 98 DF B2 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002B2DDD23250, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002B2DDD24910, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000002B2DDD37EE0, 16 bytes long.
 Data: <H &#211;&#221;            > 48 90 D3 DD B2 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002B2DDD38660, 16 bytes long.
 Data: <  &#211;&#221;            > 20 90 D3 DD B2 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002B2DDD32AD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000002B2DDD38980, 16 bytes long.
 Data: <&#248;&#143;&#211;&#221;            > F8 8F D3 DD B2 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002B2DDD387A0, 16 bytes long.
 Data: <&#208;&#143;&#211;&#221;            > D0 8F D3 DD B2 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002B2DDD38700, 16 bytes long.
 Data: <&#168;&#143;&#211;&#221;            > A8 8F D3 DD B2 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002B2DDD37B20, 16 bytes long.
 Data: < &#143;&#211;&#221;            > 80 8F D3 DD B2 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002B2DDD37820, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000002B2DDD38480, 16 bytes long.
 Data: <&#232;&#182;&#209;&#221;            > E8 B6 D1 DD B2 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002B2DDD32170, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000002B2DDD37C60, 16 bytes long.
 Data: <&#192;&#182;&#209;&#221;            > C0 B6 D1 DD B2 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002B2DDD382F0, 16 bytes long.
 Data: < &#182;&#209;&#221;            > 98 B6 D1 DD B2 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002B2DDD381B0, 16 bytes long.
 Data: <p&#182;&#209;&#221;            > 70 B6 D1 DD B2 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002B2DDD38160, 16 bytes long.
 Data: <H&#182;&#209;&#221;            > 48 B6 D1 DD B2 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002B2DDD38020, 16 bytes long.
 Data: < &#182;&#209;&#221;            > 20 B6 D1 DD B2 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002B2DDD38520, 16 bytes long.
 Data: <&#248;&#181;&#209;&#221;            > F8 B5 D1 DD B2 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002B2DDD31ED0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000002B2DDD388E0, 16 bytes long.
 Data: <&#208;&#181;&#209;&#221;            > D0 B5 D1 DD B2 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002B2DDD1B5D0, 320 bytes long.
 Data: <&#224; &#211;&#221;    &#208; &#211;&#221;    > E0 88 D3 DD B2 02 00 00 D0 1E D3 DD B2 02 00 00 
{274} normal block at 0x000002B2DDD38250, 16 bytes long.
 Data: <`&#143;&#211;&#221;            > 60 8F D3 DD B2 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002B2DDD37FD0, 16 bytes long.
 Data: <8&#143;&#211;&#221;            > 38 8F D3 DD B2 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002B2DDD32110, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000002B2DDD37DF0, 16 bytes long.
 Data: < &#143;&#211;&#221;            > 10 8F D3 DD B2 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002B2DDD320B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000002B2DDD37E40, 16 bytes long.
 Data: <X&#142;&#211;&#221;            > 58 8E D3 DD B2 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002B2DDD37E90, 16 bytes long.
 Data: <0&#142;&#211;&#221;            > 30 8E D3 DD B2 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002B2DDD38750, 16 bytes long.
 Data: < &#142;&#211;&#221;            > 08 8E D3 DD B2 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002B2DDD37BC0, 16 bytes long.
 Data: <&#224;&#141;&#211;&#221;            > E0 8D D3 DD B2 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002B2DDD37AD0, 16 bytes long.
 Data: <&#184;&#141;&#211;&#221;            > B8 8D D3 DD B2 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002B2DDD37C10, 16 bytes long.
 Data: < &#141;&#211;&#221;            > 90 8D D3 DD B2 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002B2DDD37CB0, 16 bytes long.
 Data: < x&#211;&#221;            > 90 78 D3 DD B2 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002B2DDD37890, 40 bytes long.
 Data: <&#176;|&#211;&#221;    P~&#167;&#223;    > B0 7C D3 DD B2 02 00 00 50 7E A7 DF B2 02 00 00 
{260} normal block at 0x000002B2DDD38110, 16 bytes long.
 Data: <p&#141;&#211;&#221;            > 70 8D D3 DD B2 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002B2DDD382A0, 16 bytes long.
 Data: <H&#141;&#211;&#221;            > 48 8D D3 DD B2 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002B2DDD32890, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000002B2DDD37B70, 16 bytes long.
 Data: < &#141;&#211;&#221;            > 20 8D D3 DD B2 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002B2DDD38D20, 992 bytes long.
 Data: <p{&#211;&#221;     (&#211;&#221;    > 70 7B D3 DD B2 02 00 00 90 28 D3 DD B2 02 00 00 
{92} normal block at 0x000002B2DDD31FF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000002B2DDD2FE10, 16 bytes long.
 Data: <&#176;'&#210;&#221;            > B0 27 D2 DD B2 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002B2DDD227B0, 40 bytes long.
 Data: < &#254;&#210;&#221;    &#240; &#211;&#221;    > 10 FE D2 DD B2 02 00 00 F0 1F D3 DD B2 02 00 00 
{69} normal block at 0x000002B2DDD30130, 16 bytes long.
 Data: < &#234; &#180;&#247;           > 80 EA 19 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002B2DDD2FE60, 16 bytes long.
 Data: <@&#233; &#180;&#247;           > 40 E9 19 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002B2DDD2FCD0, 16 bytes long.
 Data: <&#248;W &#180;&#247;           > F8 57 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002B2DDD2FC30, 16 bytes long.
 Data: <&#216;W &#180;&#247;           > D8 57 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002B2DDD2FB90, 16 bytes long.
 Data: <P  &#180;&#247;           > 50 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002B2DDD30090, 16 bytes long.
 Data: <0  &#180;&#247;           > 30 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002B2DDD2F640, 16 bytes long.
 Data: <&#224;  &#180;&#247;           > E0 02 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002B2DDD30450, 16 bytes long.
 Data: <   &#180;&#247;           > 10 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002B2DDD2FDC0, 16 bytes long.
 Data: <p  &#180;&#247;           > 70 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002B2DDD2FAF0, 16 bytes long.
 Data: < &#192; &#180;&#247;           > 18 C0 14 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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