Task 38600408

Name PTP1B_A08_A07_r0_1-QUICO_ATM_GAFF2_NAGL_PTP1B-3-6-RND8628_1
Workunit 31555134
Created 9 Apr 2026, 3:20:05 UTC
Sent 9 Apr 2026, 3:20:16 UTC
Report deadline 14 Apr 2026, 3:20:16 UTC
Received 9 Apr 2026, 6:12:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 556595
Run time 2 hours 32 min 18 sec
CPU time 2 hours 32 min 18 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,921.84 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 600.14 MB
Peak swap size 12.76 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:42:56 (73840): wrapper (7.9.26016): starting
22:42:56 (73840): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A07_0.pdb
QB_A08_A07_0.xml
QB_A08_A07.inpcrd
QB_A08_A07_input.yaml
QB_A08_A07.pdb
QB_A08_A07.prmtop
QB_A08_A07_sys.xml
run.bat
run.sh
22:42:57 (73840): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:42:57 (73840): 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\33\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\33\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
01:12:03 (73840): C:/Windows/system32/cmd.exe exited; CPU time 9138.968750
01:12:03 (73840): 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: 196281783 bytes.
Dumping objects ->
{3835538} normal block at 0x000002353FB05AA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835527} normal block at 0x000002353FB05790, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835516} normal block at 0x000002353FB05D40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835505} normal block at 0x000002353FB05E20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835494} normal block at 0x000002353FB05B10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835463} normal block at 0x00000235418F5DA0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835452} normal block at 0x000002354190F6A0, 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) : {3835449} normal block at 0x000002353FAFDED0, 8 bytes long.
 Data: <   @5   > 00 00 19 40 35 02 00 00 
{3834671} normal block at 0x000002354190F070, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833943} normal block at 0x000002353FAFDC50, 8 bytes long.
 Data: <`&#175; A5   > 60 AF 90 41 35 02 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x000002353FAF1940, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002353FAF2F30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x000002353FB06A90, 16 bytes long.
 Data: <&#184;t&#176;?5           > B8 74 B0 3F 35 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002353FB06EA0, 16 bytes long.
 Data: < t&#176;?5           > 90 74 B0 3F 35 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002353FB01110, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x000002353FB06A40, 16 bytes long.
 Data: <ht&#176;?5           > 68 74 B0 3F 35 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002353FB069F0, 16 bytes long.
 Data: <@t&#176;?5           > 40 74 B0 3F 35 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002353FB06E50, 16 bytes long.
 Data: < t&#176;?5           > 18 74 B0 3F 35 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002353FB06C70, 16 bytes long.
 Data: <&#240;s&#176;?5           > F0 73 B0 3F 35 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002353FB058E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x000002353FB06FE0, 16 bytes long.
 Data: <&#200; &#176;?5           > C8 0F B0 3F 35 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002353FB01950, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x000002353FB069A0, 16 bytes long.
 Data: <&#160; &#176;?5           > A0 0F B0 3F 35 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002353FB06360, 16 bytes long.
 Data: <x &#176;?5           > 78 0F B0 3F 35 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002353FB062C0, 16 bytes long.
 Data: <P &#176;?5           > 50 0F B0 3F 35 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002353FB06EF0, 16 bytes long.
 Data: <( &#176;?5           > 28 0F B0 3F 35 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002353FB06950, 16 bytes long.
 Data: <  &#176;?5           > 00 0F B0 3F 35 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002353FB061D0, 16 bytes long.
 Data: <&#216; &#176;?5           > D8 0E B0 3F 35 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002353FB01FB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x000002353FB06D10, 16 bytes long.
 Data: <&#176; &#176;?5           > B0 0E B0 3F 35 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002353FB00EB0, 320 bytes long.
 Data: < m&#176;?5   &#176; &#176;?5   > 10 6D B0 3F 35 02 00 00 B0 1F B0 3F 35 02 00 00 
{267} normal block at 0x000002353FB06F90, 16 bytes long.
 Data: <&#208;s&#176;?5           > D0 73 B0 3F 35 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002353FB063B0, 16 bytes long.
 Data: <&#168;s&#176;?5           > A8 73 B0 3F 35 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002353FB01230, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x000002353FB068B0, 16 bytes long.
 Data: < s&#176;?5           > 80 73 B0 3F 35 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002353FB01CB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x000002353FB06270, 16 bytes long.
 Data: <&#200;r&#176;?5           > C8 72 B0 3F 35 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002353FB06310, 16 bytes long.
 Data: <&#160;r&#176;?5           > A0 72 B0 3F 35 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002353FB06B80, 16 bytes long.
 Data: <xr&#176;?5           > 78 72 B0 3F 35 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002353FB07080, 16 bytes long.
 Data: <Pr&#176;?5           > 50 72 B0 3F 35 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002353FB06E00, 16 bytes long.
 Data: <(r&#176;?5           > 28 72 B0 3F 35 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002353FB06900, 16 bytes long.
 Data: < r&#176;?5           > 00 72 B0 3F 35 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002353FB06C20, 16 bytes long.
 Data: <PY&#176;?5           > 50 59 B0 3F 35 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002353FB05950, 40 bytes long.
 Data: < l&#176;?5   &#160;] A5   > 20 6C B0 3F 35 02 00 00 A0 5D 8F 41 35 02 00 00 
{253} normal block at 0x000002353FB06F40, 16 bytes long.
 Data: <&#224;q&#176;?5           > E0 71 B0 3F 35 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002353FB06400, 16 bytes long.
 Data: <&#184;q&#176;?5           > B8 71 B0 3F 35 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000002353FB01E30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x000002353FB070D0, 16 bytes long.
 Data: < q&#176;?5           > 90 71 B0 3F 35 02 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x000002353FB07190, 992 bytes long.
 Data: <&#208;p&#176;?5   0 &#176;?5   > D0 70 B0 3F 35 02 00 00 30 1E B0 3F 35 02 00 00 
{85} normal block at 0x000002353FB013B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x000002353FAFDE30, 16 bytes long.
 Data: <p&#199;&#174;?5           > 70 C7 AE 3F 35 02 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000002353FAEC770, 40 bytes long.
 Data: <0&#222;&#175;?5   &#176; &#176;?5   > 30 DE AF 3F 35 02 00 00 B0 13 B0 3F 35 02 00 00 
{62} normal block at 0x000002353FAFDD40, 16 bytes long.
 Data: < &#234;&#132; &#246;           > 80 EA 84 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002353FAFE740, 16 bytes long.
 Data: <@&#233;&#132; &#246;           > 40 E9 84 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002353FAFEA60, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002353FAFE510, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002353FAFE150, 16 bytes long.
 Data: <P   &#246;           > 50 04 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002353FAFE3D0, 16 bytes long.
 Data: <0   &#246;           > 30 04 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002353FAFDBB0, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002353FAFDFC0, 16 bytes long.
 Data: <    &#246;           > 10 04 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000002353FAFE100, 16 bytes long.
 Data: <p   &#246;           > 70 04 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000002353FAFE420, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 7F 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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