Task 38599937

Name PTP1B_A08_A07_r0_5-QUICO_ATM_GAFF2_NAGL_PTP1B-2-6-RND5398_1
Workunit 31554752
Created 8 Apr 2026, 22:33:15 UTC
Sent 8 Apr 2026, 22:33:18 UTC
Report deadline 13 Apr 2026, 22:33:18 UTC
Received 9 Apr 2026, 5:05:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627029
Run time 3 hours 43 min 32 sec
CPU time 3 hours 43 min 32 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,317.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 501.87 MB
Peak swap size 2.12 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
16:08:28 (14144): wrapper (7.9.26016): starting
16:08:28 (14144): 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
16:08:54 (14144): Library/usr/bin/tar.exe exited; CPU time 0.078125
16:08:54 (14144): 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
22:04:31 (14144): C:/Windows/system32/cmd.exe exited; CPU time 13412.546875
22:04:31 (14144): 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: 380664247 bytes.
Dumping objects ->
{3835277} normal block at 0x000001E2320A1A10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x000001E2320A19A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835255} normal block at 0x000001E2320A1850, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835244} normal block at 0x000001E2320A1380, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x000001E2320A1150, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835202} normal block at 0x000001E23214D280, 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) : {3835188} normal block at 0x000001E230356BB0, 8 bytes long.
 Data: <  10&#226;   > 00 00 31 30 E2 01 00 00 
{3834045} normal block at 0x000001E230356390, 8 bytes long.
 Data: <Pk 2&#226;   > 50 6B 1E 32 E2 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001E230360940, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E23034AE60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001E230362010, 16 bytes long.
 Data: <H>60&#226;           > 48 3E 36 30 E2 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E230362060, 16 bytes long.
 Data: < >60&#226;           > 20 3E 36 30 E2 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E23035D200, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001E230361FC0, 16 bytes long.
 Data: <&#248;=60&#226;           > F8 3D 36 30 E2 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E230361F20, 16 bytes long.
 Data: <&#208;=60&#226;           > D0 3D 36 30 E2 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E230361ED0, 16 bytes long.
 Data: <&#168;=60&#226;           > A8 3D 36 30 E2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E230361E80, 16 bytes long.
 Data: < =60&#226;           > 80 3D 36 30 E2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E23035C870, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001E230361D90, 16 bytes long.
 Data: <h_40&#226;           > 68 5F 34 30 E2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E23035D5C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001E230361D40, 16 bytes long.
 Data: <@_40&#226;           > 40 5F 34 30 E2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E230361CA0, 16 bytes long.
 Data: < _40&#226;           > 18 5F 34 30 E2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E230361A70, 16 bytes long.
 Data: <&#240;^40&#226;           > F0 5E 34 30 E2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E230361980, 16 bytes long.
 Data: <&#200;^40&#226;           > C8 5E 34 30 E2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E2303618E0, 16 bytes long.
 Data: <&#160;^40&#226;           > A0 5E 34 30 E2 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E230361890, 16 bytes long.
 Data: <x^40&#226;           > 78 5E 34 30 E2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E23035D1A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001E2303626A0, 16 bytes long.
 Data: <P^40&#226;           > 50 5E 34 30 E2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E230345E50, 320 bytes long.
 Data: <&#160;&60&#226;   &#160;&#209;50&#226;   > A0 26 36 30 E2 01 00 00 A0 D1 35 30 E2 01 00 00 
{273} normal block at 0x000001E230362650, 16 bytes long.
 Data: <`=60&#226;           > 60 3D 36 30 E2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E230362510, 16 bytes long.
 Data: <8=60&#226;           > 38 3D 36 30 E2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E23035D140, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001E2303617F0, 16 bytes long.
 Data: < =60&#226;           > 10 3D 36 30 E2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E23035D080, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001E2303619D0, 16 bytes long.
 Data: <X<60&#226;           > 58 3C 36 30 E2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E230362330, 16 bytes long.
 Data: <0<60&#226;           > 30 3C 36 30 E2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E2303623D0, 16 bytes long.
 Data: < <60&#226;           > 08 3C 36 30 E2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E2303621A0, 16 bytes long.
 Data: <&#224;;60&#226;           > E0 3B 36 30 E2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E230361F70, 16 bytes long.
 Data: <&#184;;60&#226;           > B8 3B 36 30 E2 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E2303620B0, 16 bytes long.
 Data: < ;60&#226;           > 90 3B 36 30 E2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E2303625B0, 16 bytes long.
 Data: < &#206;50&#226;           > 90 CE 35 30 E2 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E23035CE90, 40 bytes long.
 Data: <&#176;%60&#226;    &#210; 2&#226;   > B0 25 36 30 E2 01 00 00 80 D2 14 32 E2 01 00 00 
{259} normal block at 0x000001E230361CF0, 16 bytes long.
 Data: <p;60&#226;           > 70 3B 36 30 E2 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E230361C50, 16 bytes long.
 Data: <H;60&#226;           > 48 3B 36 30 E2 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E23035D440, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001E230361840, 16 bytes long.
 Data: < ;60&#226;           > 20 3B 36 30 E2 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001E230363B20, 992 bytes long.
 Data: <@ 60&#226;   @&#212;50&#226;   > 40 18 36 30 E2 01 00 00 40 D4 35 30 E2 01 00 00 
{91} normal block at 0x000001E23035D9E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001E230356C00, 16 bytes long.
 Data: <&#160;&#202;50&#226;           > A0 CA 35 30 E2 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001E23035CAA0, 40 bytes long.
 Data: < l50&#226;   &#224;&#217;50&#226;   > 00 6C 35 30 E2 01 00 00 E0 D9 35 30 E2 01 00 00 
{66} normal block at 0x000001E230356610, 16 bytes long.
 Data: < &#234;VX&#246;           > 80 EA 56 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E230356200, 16 bytes long.
 Data: <@&#233;VX&#246;           > 40 E9 56 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E230356B60, 16 bytes long.
 Data: <&#248;WSX&#246;           > F8 57 53 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E2303566B0, 16 bytes long.
 Data: <&#216;WSX&#246;           > D8 57 53 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E2303563E0, 16 bytes long.
 Data: <P SX&#246;           > 50 04 53 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E230356ED0, 16 bytes long.
 Data: <0 SX&#246;           > 30 04 53 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E230356F70, 16 bytes long.
 Data: <&#224; SX&#246;           > E0 02 53 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E230356930, 16 bytes long.
 Data: <  SX&#246;           > 10 04 53 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001E230356250, 16 bytes long.
 Data: <p SX&#246;           > 70 04 53 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001E2303564D0, 16 bytes long.
 Data: < &#192;QX&#246;           > 18 C0 51 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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