Task 38598866

Name p38_A02_A08_r0_1-QUICO_ATM_GAFF2_NAGL_p38-1-6-RND5177_1
Workunit 31553884
Created 8 Apr 2026, 12:59:57 UTC
Sent 8 Apr 2026, 13:00:04 UTC
Report deadline 13 Apr 2026, 13:00:04 UTC
Received 8 Apr 2026, 19:16:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 615292
Run time 5 hours 27 min 31 sec
CPU time 4 hours 35 min 23 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,319.21 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 633.13 MB
Peak swap size 6.72 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:49:37 (2432): wrapper (7.9.26016): starting
07:49:37 (2432): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A08_0.pdb
QB_A02_A08_0.xml
QB_A02_A08.inpcrd
QB_A02_A08_input.yaml
QB_A02_A08.pdb
QB_A02_A08.prmtop
QB_A02_A08_sys.xml
run.bat
run.sh
07:49:39 (2432): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:49:39 (2432): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
13:16:22 (2432): C:/Windows/system32/cmd.exe exited; CPU time 16523.687500
13:16:22 (2432): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 283110493 bytes.
Dumping objects ->
{3835210} normal block at 0x0000018D814E6120, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835199} normal block at 0x0000018D814E6040, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835188} normal block at 0x0000018D814E5FD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835177} normal block at 0x0000018D814E5F60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835166} normal block at 0x0000018D814E60B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835135} normal block at 0x0000018D8313ABF0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835124} normal block at 0x0000018D8314DDF0, 102 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) : {3835121} normal block at 0x0000018D814DD5E0, 8 bytes long.
 Data: <  &#167;     > 00 00 A7 81 8D 01 00 00 
{3834523} normal block at 0x0000018D8314E580, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x0000018D814DD4A0, 8 bytes long.
 Data: < &#213;L     > 00 D5 4C 81 8D 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000018D814D1A00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018D814CEDA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000018D814E4F90, 16 bytes long.
 Data: < ZN             > 98 5A 4E 81 8D 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018D814E4720, 16 bytes long.
 Data: <pZN             > 70 5A 4E 81 8D 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018D814E0A30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000018D814E52B0, 16 bytes long.
 Data: <HZN             > 48 5A 4E 81 8D 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018D814E4F40, 16 bytes long.
 Data: < ZN             > 20 5A 4E 81 8D 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018D814E4DB0, 16 bytes long.
 Data: <&#248;YN             > F8 59 4E 81 8D 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018D814E4CC0, 16 bytes long.
 Data: <&#208;YN             > D0 59 4E 81 8D 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018D814E5CC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000018D814E4C70, 16 bytes long.
 Data: <  M             > 88 12 4D 81 8D 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018D814E0190, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000018D814E4BD0, 16 bytes long.
 Data: <` M             > 60 12 4D 81 8D 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018D814E4900, 16 bytes long.
 Data: <8 M             > 38 12 4D 81 8D 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018D814E4D60, 16 bytes long.
 Data: <  M             > 10 12 4D 81 8D 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018D814E5260, 16 bytes long.
 Data: <&#232; M             > E8 11 4D 81 8D 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018D814E4630, 16 bytes long.
 Data: <&#192; M             > C0 11 4D 81 8D 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018D814E4AE0, 16 bytes long.
 Data: <  M             > 98 11 4D 81 8D 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018D814E05B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x0000018D814E5080, 16 bytes long.
 Data: <p M             > 70 11 4D 81 8D 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018D814D1170, 320 bytes long.
 Data: < PN     &#176; N     > 80 50 4E 81 8D 01 00 00 B0 05 4E 81 8D 01 00 00 
{268} normal block at 0x0000018D814E5030, 16 bytes long.
 Data: <&#176;YN             > B0 59 4E 81 8D 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018D814E47C0, 16 bytes long.
 Data: < YN             > 88 59 4E 81 8D 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018D814E06D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000018D814E4EF0, 16 bytes long.
 Data: <`YN             > 60 59 4E 81 8D 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018D814E09D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000018D814E4450, 16 bytes long.
 Data: <&#168;XN             > A8 58 4E 81 8D 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018D814E4A90, 16 bytes long.
 Data: < XN             > 80 58 4E 81 8D 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018D814E4E50, 16 bytes long.
 Data: <XXN             > 58 58 4E 81 8D 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018D814E4B80, 16 bytes long.
 Data: <0XN             > 30 58 4E 81 8D 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018D814E4860, 16 bytes long.
 Data: < XN             > 08 58 4E 81 8D 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000018D814E4810, 16 bytes long.
 Data: <&#224;WN             > E0 57 4E 81 8D 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000018D814E4540, 16 bytes long.
 Data: <&#240;&#251;L             > F0 FB 4C 81 8D 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000018D814CFBF0, 40 bytes long.
 Data: <@EN     &#240;&#171; &#131;    > 40 45 4E 81 8D 01 00 00 F0 AB 13 83 8D 01 00 00 
{254} normal block at 0x0000018D814E49F0, 16 bytes long.
 Data: <&#192;WN             > C0 57 4E 81 8D 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000018D814E4C20, 16 bytes long.
 Data: < WN             > 98 57 4E 81 8D 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000018D814E0D30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000018D814E48B0, 16 bytes long.
 Data: <pWN             > 70 57 4E 81 8D 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000018D814E5770, 992 bytes long.
 Data: <&#176;HN     0 N     > B0 48 4E 81 8D 01 00 00 30 0D 4E 81 8D 01 00 00 
{86} normal block at 0x0000018D814E07F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000018D814DD1D0, 16 bytes long.
 Data: < &#196;L             > 00 C4 4C 81 8D 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000018D814CC400, 40 bytes long.
 Data: <&#208;&#209;M     &#240; N     > D0 D1 4D 81 8D 01 00 00 F0 07 4E 81 8D 01 00 00 
{63} normal block at 0x0000018D814DCAF0, 16 bytes long.
 Data: < &#234;&#244;&#178;&#246;           > 80 EA F4 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000018D814DD400, 16 bytes long.
 Data: <@&#233;&#244;&#178;&#246;           > 40 E9 F4 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000018D814DD4F0, 16 bytes long.
 Data: <&#248;W&#241;&#178;&#246;           > F8 57 F1 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000018D814DD810, 16 bytes long.
 Data: <&#216;W&#241;&#178;&#246;           > D8 57 F1 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000018D814DD090, 16 bytes long.
 Data: <P &#241;&#178;&#246;           > 50 04 F1 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000018D814DCBE0, 16 bytes long.
 Data: <0 &#241;&#178;&#246;           > 30 04 F1 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000018D814DD680, 16 bytes long.
 Data: <&#224; &#241;&#178;&#246;           > E0 02 F1 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000018D814DD040, 16 bytes long.
 Data: <  &#241;&#178;&#246;           > 10 04 F1 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000018D814DCDC0, 16 bytes long.
 Data: <p &#241;&#178;&#246;           > 70 04 F1 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000018D814DD630, 16 bytes long.
 Data: < &#192;&#239;&#178;&#246;           > 18 C0 EF B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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