Task 38636235

Name p38_3_A27_A31_r0_1-QUICO_ATM_OpenFF_NAGL_p38_3-1-6-RND0890_0
Workunit 31584512
Created 29 Apr 2026, 1:24:12 UTC
Sent 29 Apr 2026, 1:24:21 UTC
Report deadline 4 May 2026, 1:24:21 UTC
Received 30 Apr 2026, 1:34:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651994
Run time 5 hours 10 min 3 sec
CPU time 5 hours 10 min 3 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 50,489.32 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 650.63 MB
Peak swap size 12.98 GB
Peak disk usage 3.11 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:55:13 (49172): wrapper (7.9.26016): starting
21:55:13 (49172): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A31_0.pdb
QB_A27_A31_0.xml
QB_A27_A31.inpcrd
QB_A27_A31_input.yaml
QB_A27_A31.pdb
QB_A27_A31.prmtop
QB_A27_A31_sys.xml
run.bat
run.sh
21:55:14 (49172): Library/usr/bin/tar.exe exited; CPU time 0.015625
21:55:14 (49172): 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
03:31:02 (49172): C:/Windows/system32/cmd.exe exited; CPU time 18603.828125
03:31:02 (49172): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 598459841 bytes.
Dumping objects ->
{3835557} normal block at 0x000001D15C7A4E50, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835546} normal block at 0x000001D15E4616A0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835535} normal block at 0x000001D15E461CA0, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835524} normal block at 0x000001D15E460BC0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835513} normal block at 0x000001D15E461B80, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835482} normal block at 0x000001D15C7A4B40, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835471} normal block at 0x000001D15C80A240, 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) : {3835467} normal block at 0x000001D15C79DAD0, 8 bytes long.
 Data: <  t\&#209;   > 00 00 74 5C D1 01 00 00 
{3834691} normal block at 0x000001D15C809F00, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001D15C79D530, 8 bytes long.
 Data: < &#215;x\&#209;   > 10 D7 78 5C D1 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001D15C790850, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001D15C791D70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001D15C7A6260, 16 bytes long.
 Data: <Hfz\&#209;           > 48 66 7A 5C D1 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D15C7A6210, 16 bytes long.
 Data: < fz\&#209;           > 20 66 7A 5C D1 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D15C7A15B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001D15C7A61C0, 16 bytes long.
 Data: <&#248;ez\&#209;           > F8 65 7A 5C D1 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D15C7A6170, 16 bytes long.
 Data: <&#208;ez\&#209;           > D0 65 7A 5C D1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D15C7A6080, 16 bytes long.
 Data: <&#168;ez\&#209;           > A8 65 7A 5C D1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D15C7A6030, 16 bytes long.
 Data: < ez\&#209;           > 80 65 7A 5C D1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D15C7A48A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001D15C7A57C0, 16 bytes long.
 Data: <&#248;&#237;x\&#209;           > F8 ED 78 5C D1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D15C7A1070, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001D15C7A59A0, 16 bytes long.
 Data: <&#208;&#237;x\&#209;           > D0 ED 78 5C D1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D15C7A5720, 16 bytes long.
 Data: <&#168;&#237;x\&#209;           > A8 ED 78 5C D1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D15C7A5540, 16 bytes long.
 Data: < &#237;x\&#209;           > 80 ED 78 5C D1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D15C7A5E00, 16 bytes long.
 Data: <X&#237;x\&#209;           > 58 ED 78 5C D1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D15C7A5D60, 16 bytes long.
 Data: <0&#237;x\&#209;           > 30 ED 78 5C D1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D15C7A5CC0, 16 bytes long.
 Data: < &#237;x\&#209;           > 08 ED 78 5C D1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D15C7A0E90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001D15C7A5F90, 16 bytes long.
 Data: <&#224;&#236;x\&#209;           > E0 EC 78 5C D1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D15C78ECE0, 320 bytes long.
 Data: < _z\&#209;     z\&#209;   > 90 5F 7A 5C D1 01 00 00 90 0E 7A 5C D1 01 00 00 
{277} normal block at 0x000001D15C7A5DB0, 16 bytes long.
 Data: <`ez\&#209;           > 60 65 7A 5C D1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D15C7A56D0, 16 bytes long.
 Data: <8ez\&#209;           > 38 65 7A 5C D1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D15C7A0A70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001D15C7A5B80, 16 bytes long.
 Data: < ez\&#209;           > 10 65 7A 5C D1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D15C7A11F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001D15C7A5F40, 16 bytes long.
 Data: <Xdz\&#209;           > 58 64 7A 5C D1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D15C7A5FE0, 16 bytes long.
 Data: <0dz\&#209;           > 30 64 7A 5C D1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D15C7A5EF0, 16 bytes long.
 Data: < dz\&#209;           > 08 64 7A 5C D1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D15C7A5C70, 16 bytes long.
 Data: <&#224;cz\&#209;           > E0 63 7A 5C D1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D15C7A5EA0, 16 bytes long.
 Data: <&#184;cz\&#209;           > B8 63 7A 5C D1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D15C7A5B30, 16 bytes long.
 Data: < cz\&#209;           > 90 63 7A 5C D1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D15C7A5C20, 16 bytes long.
 Data: < Iz\&#209;           > 80 49 7A 5C D1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D15C7A4980, 40 bytes long.
 Data: < \z\&#209;   @Kz\&#209;   > 20 5C 7A 5C D1 01 00 00 40 4B 7A 5C D1 01 00 00 
{263} normal block at 0x000001D15C7A5BD0, 16 bytes long.
 Data: <pcz\&#209;           > 70 63 7A 5C D1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D15C7A5AE0, 16 bytes long.
 Data: <Hcz\&#209;           > 48 63 7A 5C D1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D15C7A0C50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001D15C7A5A90, 16 bytes long.
 Data: < cz\&#209;           > 20 63 7A 5C D1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D15C7A6320, 992 bytes long.
 Data: < Zz\&#209;   P z\&#209;   > 90 5A 7A 5C D1 01 00 00 50 0C 7A 5C D1 01 00 00 
{95} normal block at 0x000001D15C7A1730, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001D15C79DB20, 16 bytes long.
 Data: <p&#210;x\&#209;           > 70 D2 78 5C D1 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001D15C78D270, 40 bytes long.
 Data: < &#219;y\&#209;   0 z\&#209;   > 20 DB 79 5C D1 01 00 00 30 17 7A 5C D1 01 00 00 
{72} normal block at 0x000001D15C79D4E0, 16 bytes long.
 Data: < &#234;z &#246;           > 80 EA 7A 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001D15C79D670, 16 bytes long.
 Data: <@&#233;z &#246;           > 40 E9 7A 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D15C79DC60, 16 bytes long.
 Data: <&#248;Ww &#246;           > F8 57 77 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D15C79D3F0, 16 bytes long.
 Data: <&#216;Ww &#246;           > D8 57 77 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D15C79DD50, 16 bytes long.
 Data: <P w &#246;           > 50 04 77 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D15C79D990, 16 bytes long.
 Data: <0 w &#246;           > 30 04 77 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D15C79D8F0, 16 bytes long.
 Data: <&#224; w &#246;           > E0 02 77 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D15C79D490, 16 bytes long.
 Data: <  w &#246;           > 10 04 77 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D15C79D440, 16 bytes long.
 Data: <p w &#246;           > 70 04 77 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D15C79D940, 16 bytes long.
 Data: < &#192;u &#246;           > 18 C0 75 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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