Task 38611119

Name p38_A23_A28_r0_5-QUICO_ATM_OpenFF_p38-3-6-RND2804_0
Workunit 31563904
Created 15 Apr 2026, 16:14:23 UTC
Sent 15 Apr 2026, 16:14:25 UTC
Report deadline 20 Apr 2026, 16:14:25 UTC
Received 16 Apr 2026, 12:12:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652062
Run time 7 hours 46 min 19 sec
CPU time 7 hours 46 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,131.68 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 722.79 MB
Peak swap size 18.97 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
06:39:07 (40708): wrapper (7.9.26016): starting
06:39:07 (40708): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A28_0.pdb
QB_A23_A28_0.xml
QB_A23_A28.inpcrd
QB_A23_A28_input.yaml
QB_A23_A28.pdb
QB_A23_A28.prmtop
QB_A23_A28_sys.xml
run.bat
run.sh
06:39:09 (40708): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:39:09 (40708): 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:\Boinc\004\slots\2\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:\Boinc\004\slots\2\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
14:11:55 (40708): C:/Windows/system32/cmd.exe exited; CPU time 27979.046875
14:11:55 (40708): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 828677605 bytes.
Dumping objects ->
{3835279} normal block at 0x000002680E8D88F0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835268} normal block at 0x0000026810724870, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835257} normal block at 0x0000026810723A30, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835246} normal block at 0x0000026810724B70, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835235} normal block at 0x0000026810724810, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835204} normal block at 0x000002680E8D8B20, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835193} normal block at 0x000002680E8FFE90, 140 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) : {3835190} normal block at 0x000002680E8A9400, 8 bytes long.
 Data: <  , h   > 00 00 2C 10 68 02 00 00 
{3834554} normal block at 0x000002680E8FFCF0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000002680E8AA170, 8 bytes long.
 Data: < :v h   > 20 3A 76 10 68 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000002680E8B3CA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002680E89A8A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000002680E8B5500, 16 bytes long.
 Data: <&#216;^&#139; h           > D8 5E 8B 0E 68 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002680E8B5910, 16 bytes long.
 Data: <&#176;^&#139; h           > B0 5E 8B 0E 68 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002680E8B0040, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000002680E8B4D30, 16 bytes long.
 Data: < ^&#139; h           > 88 5E 8B 0E 68 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002680E8B5050, 16 bytes long.
 Data: <`^&#139; h           > 60 5E 8B 0E 68 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002680E8B5370, 16 bytes long.
 Data: <8^&#139; h           > 38 5E 8B 0E 68 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002680E8B50F0, 16 bytes long.
 Data: < ^&#139; h           > 10 5E 8B 0E 68 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002680E8AE030, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000002680E8B4E20, 16 bytes long.
 Data: < &#232;&#137; h           > 88 E8 89 0E 68 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002680E8AFC80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000002680E8B5000, 16 bytes long.
 Data: <`&#232;&#137; h           > 60 E8 89 0E 68 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002680E8B58C0, 16 bytes long.
 Data: <8&#232;&#137; h           > 38 E8 89 0E 68 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002680E8B54B0, 16 bytes long.
 Data: < &#232;&#137; h           > 10 E8 89 0E 68 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002680E8B5320, 16 bytes long.
 Data: <&#232;&#231;&#137; h           > E8 E7 89 0E 68 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002680E8B4DD0, 16 bytes long.
 Data: <&#192;&#231;&#137; h           > C0 E7 89 0E 68 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002680E8B5410, 16 bytes long.
 Data: < &#231;&#137; h           > 98 E7 89 0E 68 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002680E8AFBC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000002680E8B5AF0, 16 bytes long.
 Data: <p&#231;&#137; h           > 70 E7 89 0E 68 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002680E89E770, 320 bytes long.
 Data: <&#240;Z&#139; h   &#192;&#251;&#138; h   > F0 5A 8B 0E 68 02 00 00 C0 FB 8A 0E 68 02 00 00 
{270} normal block at 0x000002680E8B50A0, 16 bytes long.
 Data: <&#240;]&#139; h           > F0 5D 8B 0E 68 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002680E8B4C90, 16 bytes long.
 Data: <&#200;]&#139; h           > C8 5D 8B 0E 68 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002680E8AFB60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000002680E8B55A0, 16 bytes long.
 Data: <&#160;]&#139; h           > A0 5D 8B 0E 68 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002680E8AFA40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000002680E8B5690, 16 bytes long.
 Data: <&#232;\&#139; h           > E8 5C 8B 0E 68 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002680E8B4D80, 16 bytes long.
 Data: <&#192;\&#139; h           > C0 5C 8B 0E 68 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002680E8B5A50, 16 bytes long.
 Data: < \&#139; h           > 98 5C 8B 0E 68 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002680E8B4F60, 16 bytes long.
 Data: <p\&#139; h           > 70 5C 8B 0E 68 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002680E8B5870, 16 bytes long.
 Data: <H\&#139; h           > 48 5C 8B 0E 68 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002680E8B5140, 16 bytes long.
 Data: < \&#139; h           > 20 5C 8B 0E 68 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002680E8B52D0, 16 bytes long.
 Data: <P&#230;&#138; h           > 50 E6 8A 0E 68 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002680E8AE650, 40 bytes long.
 Data: <&#208;R&#139; h    &#139;  h   > D0 52 8B 0E 68 02 00 00 20 8B 8D 0E 68 02 00 00 
{256} normal block at 0x000002680E8B56E0, 16 bytes long.
 Data: < \&#139; h           > 00 5C 8B 0E 68 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002680E8B4F10, 16 bytes long.
 Data: <&#216;[&#139; h           > D8 5B 8B 0E 68 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002680E8AF980, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000002680E8B4C40, 16 bytes long.
 Data: <&#176;[&#139; h           > B0 5B 8B 0E 68 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002680E8B5BB0, 992 bytes long.
 Data: <@L&#139; h    &#249;&#138; h   > 40 4C 8B 0E 68 02 00 00 80 F9 8A 0E 68 02 00 00 
{88} normal block at 0x000002680E8AFAA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000002680E8A9810, 16 bytes long.
 Data: <@&#227;&#138; h           > 40 E3 8A 0E 68 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000002680E8AE340, 40 bytes long.
 Data: <  &#138; h   &#160;&#250;&#138; h   > 10 98 8A 0E 68 02 00 00 A0 FA 8A 0E 68 02 00 00 
{65} normal block at 0x000002680E8A9360, 16 bytes long.
 Data: < &#234;&#194;&#166;&#246;           > 80 EA C2 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002680E8A9310, 16 bytes long.
 Data: <@&#233;&#194;&#166;&#246;           > 40 E9 C2 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002680E8A9770, 16 bytes long.
 Data: <&#248;W&#191;&#166;&#246;           > F8 57 BF A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002680E8A9720, 16 bytes long.
 Data: <&#216;W&#191;&#166;&#246;           > D8 57 BF A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002680E8A92C0, 16 bytes long.
 Data: <P &#191;&#166;&#246;           > 50 04 BF A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002680E8A9B80, 16 bytes long.
 Data: <0 &#191;&#166;&#246;           > 30 04 BF A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002680E8A9B30, 16 bytes long.
 Data: <&#224; &#191;&#166;&#246;           > E0 02 BF A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002680E8A93B0, 16 bytes long.
 Data: <  &#191;&#166;&#246;           > 10 04 BF A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002680E8A96D0, 16 bytes long.
 Data: <p &#191;&#166;&#246;           > 70 04 BF A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002680E8A9540, 16 bytes long.
 Data: < &#192;&#189;&#166;&#246;           > 18 C0 BD A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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