Task 38600289

Name PTP1B_A20_A05_r0_3-QUICO_ATM_GAFF2_NAGL_PTP1B-3-6-RND9814_0
Workunit 31555040
Created 9 Apr 2026, 1:59:59 UTC
Sent 9 Apr 2026, 2:00:03 UTC
Report deadline 14 Apr 2026, 2:00:03 UTC
Received 9 Apr 2026, 5:31:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648332
Run time 3 hours 29 min 47 sec
CPU time 3 hours 25 min 57 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 656.26 MB
Peak swap size 8.30 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:01:27 (31416): wrapper (7.9.26016): starting
22:01:27 (31416): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A05_0.pdb
QB_A20_A05_0.xml
QB_A20_A05.inpcrd
QB_A20_A05_input.yaml
QB_A20_A05.pdb
QB_A20_A05.prmtop
QB_A20_A05_sys.xml
run.bat
run.sh
22:01:28 (31416): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:01:28 (31416): 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
01:30:35 (31416): C:/Windows/system32/cmd.exe exited; CPU time 12357.546875
01:30:35 (31416): 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: 245543573 bytes.
Dumping objects ->
{3835219} normal block at 0x000001AF94624590, 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 0x000001AF94624980, 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 0x000001AF94624520, 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 0x000001AF946247C0, 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 0x000001AF94624910, 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 0x000001AF963835B0, 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 0x000001AF9639DE70, 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 0x000001AF9461C8D0, 8 bytes long.
 Data: <   &#150;&#175;   > 00 00 0A 96 AF 01 00 00 
{3834528} normal block at 0x000001AF9639E290, 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 0x000001AF9461D320, 8 bytes long.
 Data: <p&#210;9&#150;&#175;   > 70 D2 39 96 AF 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001AF946117A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001AF9460CC50, 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 0x000001AF94625940, 16 bytes long.
 Data: <&#200;bb&#148;&#175;           > C8 62 62 94 AF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001AF94625EE0, 16 bytes long.
 Data: <&#160;bb&#148;&#175;           > A0 62 62 94 AF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001AF94620450, 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 0x000001AF946255D0, 16 bytes long.
 Data: <xbb&#148;&#175;           > 78 62 62 94 AF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001AF94625E90, 16 bytes long.
 Data: <Pbb&#148;&#175;           > 50 62 62 94 AF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001AF94625D50, 16 bytes long.
 Data: <(bb&#148;&#175;           > 28 62 62 94 AF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001AF946258A0, 16 bytes long.
 Data: < bb&#148;&#175;           > 00 62 62 94 AF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001AF946244B0, 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 0x000001AF94625260, 16 bytes long.
 Data: <&#184;&#251;`&#148;&#175;           > B8 FB 60 94 AF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001AF94620F30, 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 0x000001AF946253F0, 16 bytes long.
 Data: < &#251;`&#148;&#175;           > 90 FB 60 94 AF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001AF94625210, 16 bytes long.
 Data: <h&#251;`&#148;&#175;           > 68 FB 60 94 AF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001AF94625850, 16 bytes long.
 Data: <@&#251;`&#148;&#175;           > 40 FB 60 94 AF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001AF94625800, 16 bytes long.
 Data: < &#251;`&#148;&#175;           > 18 FB 60 94 AF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001AF94625D00, 16 bytes long.
 Data: <&#240;&#250;`&#148;&#175;           > F0 FA 60 94 AF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001AF946253A0, 16 bytes long.
 Data: <&#200;&#250;`&#148;&#175;           > C8 FA 60 94 AF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001AF946200F0, 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 0x000001AF94625580, 16 bytes long.
 Data: <&#160;&#250;`&#148;&#175;           > A0 FA 60 94 AF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001AF9460FAA0, 320 bytes long.
 Data: < Ub&#148;&#175;   &#240; b&#148;&#175;   > 80 55 62 94 AF 01 00 00 F0 00 62 94 AF 01 00 00 
{269} normal block at 0x000001AF94625170, 16 bytes long.
 Data: <&#224;ab&#148;&#175;           > E0 61 62 94 AF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001AF94625350, 16 bytes long.
 Data: <&#184;ab&#148;&#175;           > B8 61 62 94 AF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001AF94620BD0, 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 0x000001AF94625BC0, 16 bytes long.
 Data: < ab&#148;&#175;           > 90 61 62 94 AF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001AF94620AB0, 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 0x000001AF94625B70, 16 bytes long.
 Data: <&#216;`b&#148;&#175;           > D8 60 62 94 AF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001AF94624FE0, 16 bytes long.
 Data: <&#176;`b&#148;&#175;           > B0 60 62 94 AF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001AF94625300, 16 bytes long.
 Data: < `b&#148;&#175;           > 88 60 62 94 AF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001AF94625C60, 16 bytes long.
 Data: <``b&#148;&#175;           > 60 60 62 94 AF 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001AF94625C10, 16 bytes long.
 Data: <8`b&#148;&#175;           > 38 60 62 94 AF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001AF94625CB0, 16 bytes long.
 Data: < `b&#148;&#175;           > 10 60 62 94 AF 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001AF94625AD0, 16 bytes long.
 Data: <&#208;Jb&#148;&#175;           > D0 4A 62 94 AF 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001AF94624AD0, 40 bytes long.
 Data: <&#208;Zb&#148;&#175;   &#176;58&#150;&#175;   > D0 5A 62 94 AF 01 00 00 B0 35 38 96 AF 01 00 00 
{255} normal block at 0x000001AF94625B20, 16 bytes long.
 Data: <&#240;_b&#148;&#175;           > F0 5F 62 94 AF 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001AF94625A30, 16 bytes long.
 Data: <&#200;_b&#148;&#175;           > C8 5F 62 94 AF 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001AF94620810, 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 0x000001AF946257B0, 16 bytes long.
 Data: <&#160;_b&#148;&#175;           > A0 5F 62 94 AF 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001AF94625FA0, 992 bytes long.
 Data: <&#176;Wb&#148;&#175;     b&#148;&#175;   > B0 57 62 94 AF 01 00 00 10 08 62 94 AF 01 00 00 
{87} normal block at 0x000001AF94620090, 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 0x000001AF9461C830, 16 bytes long.
 Data: <&#240;&#223;`&#148;&#175;           > F0 DF 60 94 AF 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001AF9460DFF0, 40 bytes long.
 Data: <0&#200;a&#148;&#175;     b&#148;&#175;   > 30 C8 61 94 AF 01 00 00 90 00 62 94 AF 01 00 00 
{64} normal block at 0x000001AF9461CC40, 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 0x000001AF9461CA60, 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 0x000001AF9461CBA0, 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 0x000001AF9461D4B0, 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 0x000001AF9461CD80, 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 0x000001AF9461D280, 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 0x000001AF9461D690, 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 0x000001AF9461D550, 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 0x000001AF9461CD30, 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 0x000001AF9461C7E0, 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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