Task 38601984

Name PTP1B_A04_A18_r0_5-QUICO_ATM_GAFF2_NAGL_PTP1B-2-6-RND2997_0
Workunit 31556470
Created 9 Apr 2026, 20:07:43 UTC
Sent 9 Apr 2026, 20:07:51 UTC
Report deadline 14 Apr 2026, 20:07:51 UTC
Received 10 Apr 2026, 0:11:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648332
Run time 3 hours 32 min 26 sec
CPU time 3 hours 26 min 36 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,714.37 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 647.31 MB
Peak swap size 8.29 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:33:53 (33280): wrapper (7.9.26016): starting
16:33:53 (33280): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A18_0.pdb
QB_A04_A18_0.xml
QB_A04_A18.inpcrd
QB_A04_A18_input.yaml
QB_A04_A18.pdb
QB_A04_A18.prmtop
QB_A04_A18_sys.xml
run.bat
run.sh
16:33:54 (33280): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:33:54 (33280): 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
20:05:39 (33280): C:/Windows/system32/cmd.exe exited; CPU time 12396.843750
20:05:39 (33280): 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: 257747095 bytes.
Dumping objects ->
{3835219} normal block at 0x000001FD732E6740, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x000001FD732E69E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x000001FD732E6580, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835186} normal block at 0x000001FD732E6660, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x000001FD732E6510, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835144} normal block at 0x000001FD7505A3D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835133} normal block at 0x000001FD750709E0, 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) : {3835130} normal block at 0x000001FD732DE940, 8 bytes long.
 Data: <  +s&#253;   > 00 00 2B 73 FD 01 00 00 
{3834528} normal block at 0x000001FD75070930, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000001FD732DE8A0, 8 bytes long.
 Data: <&#224;&#234;;s&#253;   > E0 EA 3B 73 FD 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001FD732D2150, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FD732D38E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000001FD732E6D10, 16 bytes long.
 Data: <  .s&#253;           > 98 81 2E 73 FD 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FD732E76C0, 16 bytes long.
 Data: <p .s&#253;           > 70 81 2E 73 FD 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FD732E2020, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000001FD732E7670, 16 bytes long.
 Data: <H .s&#253;           > 48 81 2E 73 FD 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FD732E71C0, 16 bytes long.
 Data: <  .s&#253;           > 20 81 2E 73 FD 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FD732E79E0, 16 bytes long.
 Data: <&#248; .s&#253;           > F8 80 2E 73 FD 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FD732E7990, 16 bytes long.
 Data: <&#208; .s&#253;           > D0 80 2E 73 FD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FD732E6820, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000001FD732E7170, 16 bytes long.
 Data: <xa.s&#253;           > 78 61 2E 73 FD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FD732E2D40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000001FD732E7490, 16 bytes long.
 Data: <Pa.s&#253;           > 50 61 2E 73 FD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FD732E7120, 16 bytes long.
 Data: <(a.s&#253;           > 28 61 2E 73 FD 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FD732E7580, 16 bytes long.
 Data: < a.s&#253;           > 00 61 2E 73 FD 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FD732E7940, 16 bytes long.
 Data: <&#216;`.s&#253;           > D8 60 2E 73 FD 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FD732E7300, 16 bytes long.
 Data: <&#176;`.s&#253;           > B0 60 2E 73 FD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FD732E7260, 16 bytes long.
 Data: < `.s&#253;           > 88 60 2E 73 FD 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FD732E2560, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000001FD732E7440, 16 bytes long.
 Data: <``.s&#253;           > 60 60 2E 73 FD 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FD732E6060, 320 bytes long.
 Data: <@t.s&#253;   `%.s&#253;   > 40 74 2E 73 FD 01 00 00 60 25 2E 73 FD 01 00 00 
{269} normal block at 0x000001FD732E72B0, 16 bytes long.
 Data: <&#176; .s&#253;           > B0 80 2E 73 FD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FD732E7210, 16 bytes long.
 Data: <  .s&#253;           > 88 80 2E 73 FD 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FD732E2860, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000001FD732E70D0, 16 bytes long.
 Data: <` .s&#253;           > 60 80 2E 73 FD 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FD732E2AA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000001FD732E7080, 16 bytes long.
 Data: <&#168; .s&#253;           > A8 7F 2E 73 FD 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FD732E6F90, 16 bytes long.
 Data: <  .s&#253;           > 80 7F 2E 73 FD 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FD732E78F0, 16 bytes long.
 Data: <X .s&#253;           > 58 7F 2E 73 FD 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FD732E78A0, 16 bytes long.
 Data: <0 .s&#253;           > 30 7F 2E 73 FD 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001FD732E6EA0, 16 bytes long.
 Data: <  .s&#253;           > 08 7F 2E 73 FD 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FD732E7620, 16 bytes long.
 Data: <&#224;~.s&#253;           > E0 7E 2E 73 FD 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001FD732E7030, 16 bytes long.
 Data: <&#240;e.s&#253;           > F0 65 2E 73 FD 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001FD732E65F0, 40 bytes long.
 Data: <0p.s&#253;   &#208;&#163; u&#253;   > 30 70 2E 73 FD 01 00 00 D0 A3 05 75 FD 01 00 00 
{255} normal block at 0x000001FD732E6F40, 16 bytes long.
 Data: <&#192;~.s&#253;           > C0 7E 2E 73 FD 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001FD732E6E50, 16 bytes long.
 Data: < ~.s&#253;           > 98 7E 2E 73 FD 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001FD732E1F00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000001FD732E6CC0, 16 bytes long.
 Data: <p~.s&#253;           > 70 7E 2E 73 FD 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001FD732E7E70, 992 bytes long.
 Data: <&#192;l.s&#253;     .s&#253;   > C0 6C 2E 73 FD 01 00 00 00 1F 2E 73 FD 01 00 00 
{87} normal block at 0x000001FD732E24A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000001FD732DEF30, 16 bytes long.
 Data: < &#240;,s&#253;           > 10 F0 2C 73 FD 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001FD732CF010, 40 bytes long.
 Data: <0&#239;-s&#253;   &#160;$.s&#253;   > 30 EF 2D 73 FD 01 00 00 A0 24 2E 73 FD 01 00 00 
{64} normal block at 0x000001FD732DF390, 16 bytes long.
 Data: < &#234;&#146;#&#246;           > 80 EA 92 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FD732DEEE0, 16 bytes long.
 Data: <@&#233;&#146;#&#246;           > 40 E9 92 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FD732DE8F0, 16 bytes long.
 Data: <&#248;W #&#246;           > F8 57 8F 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FD732DEDA0, 16 bytes long.
 Data: <&#216;W #&#246;           > D8 57 8F 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001FD732DF070, 16 bytes long.
 Data: <P  #&#246;           > 50 04 8F 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001FD732DE990, 16 bytes long.
 Data: <0  #&#246;           > 30 04 8F 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001FD732DE4E0, 16 bytes long.
 Data: <&#224;  #&#246;           > E0 02 8F 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001FD732DEDF0, 16 bytes long.
 Data: <   #&#246;           > 10 04 8F 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001FD732DE490, 16 bytes long.
 Data: <p  #&#246;           > 70 04 8F 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001FD732DF020, 16 bytes long.
 Data: < &#192; #&#246;           > 18 C0 8D 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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