Task 38598983

Name PTP1B_A04_A03_r0_5-QUICO_ATM_GAFF2_NAGL_PTP1B-1-6-RND4650_1
Workunit 31553988
Created 8 Apr 2026, 13:49:58 UTC
Sent 8 Apr 2026, 13:50:04 UTC
Report deadline 13 Apr 2026, 13:50:04 UTC
Received 9 Apr 2026, 5:18:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 597315
Run time 4 hours 51 min 51 sec
CPU time 4 hours 15 min 9 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 19,415.40 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 611.77 MB
Peak swap size 5.12 GB
Peak disk usage 2.99 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:24:15 (17436): wrapper (7.9.26016): starting
20:24:15 (17436): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A03_0.pdb
QB_A04_A03_0.xml
QB_A04_A03.inpcrd
QB_A04_A03_input.yaml
QB_A04_A03.pdb
QB_A04_A03.prmtop
QB_A04_A03_sys.xml
run.bat
run.sh
20:24:17 (17436): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:24:17 (17436): 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\1\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\1\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
01:17:34 (17436): C:/Windows/system32/cmd.exe exited; CPU time 15309.609375
01:17:34 (17436): 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: 265426795 bytes.
Dumping objects ->
{3835297} normal block at 0x000002B02DB7CEA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835286} normal block at 0x000002B02C0550D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x000002B02C055060, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835264} normal block at 0x000002B02C055300, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x000002B02C054F80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835222} normal block at 0x000002B02DBCA440, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x000002B02DBDE590, 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) : {3835208} normal block at 0x000002B02C04DF40, 8 bytes long.
 Data: <  &#165;-&#176;   > 00 00 A5 2D B0 02 00 00 
{3834578} normal block at 0x000002B02DBDE850, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000002B02C04D770, 8 bytes long.
 Data: < &#235; ,&#176;   > 80 EB 12 2C B0 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002B02C040FE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002B02C0424F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000002B02C055830, 16 bytes long.
 Data: <xj ,&#176;           > 78 6A 05 2C B0 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002B02C055AB0, 16 bytes long.
 Data: <Pj ,&#176;           > 50 6A 05 2C B0 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002B02C051880, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000002B02C056410, 16 bytes long.
 Data: <(j ,&#176;           > 28 6A 05 2C B0 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002B02C056550, 16 bytes long.
 Data: < j ,&#176;           > 00 6A 05 2C B0 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002B02C0564B0, 16 bytes long.
 Data: <&#216;i ,&#176;           > D8 69 05 2C B0 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002B02C055A60, 16 bytes long.
 Data: <&#176;i ,&#176;           > B0 69 05 2C B0 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002B02C0553E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000002B02C055FB0, 16 bytes long.
 Data: < &#243; ,&#176;           > 88 F3 03 2C B0 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002B02C0519A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000002B02C0559C0, 16 bytes long.
 Data: <`&#243; ,&#176;           > 60 F3 03 2C B0 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002B02C055970, 16 bytes long.
 Data: <8&#243; ,&#176;           > 38 F3 03 2C B0 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002B02C055B50, 16 bytes long.
 Data: < &#243; ,&#176;           > 10 F3 03 2C B0 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002B02C056190, 16 bytes long.
 Data: <&#232;&#242; ,&#176;           > E8 F2 03 2C B0 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002B02C055920, 16 bytes long.
 Data: <&#192;&#242; ,&#176;           > C0 F2 03 2C B0 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002B02C056230, 16 bytes long.
 Data: < &#242; ,&#176;           > 98 F2 03 2C B0 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002B02C051520, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{278} normal block at 0x000002B02C0561E0, 16 bytes long.
 Data: <p&#242; ,&#176;           > 70 F2 03 2C B0 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002B02C03F270, 320 bytes long.
 Data: <&#224;a ,&#176;      ,&#176;   > E0 61 05 2C B0 02 00 00 20 15 05 2C B0 02 00 00 
{276} normal block at 0x000002B02C056460, 16 bytes long.
 Data: < i ,&#176;           > 90 69 05 2C B0 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002B02C055B00, 16 bytes long.
 Data: <hi ,&#176;           > 68 69 05 2C B0 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002B02C050D40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000002B02C055CE0, 16 bytes long.
 Data: <@i ,&#176;           > 40 69 05 2C B0 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002B02C050DA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000002B02C0560A0, 16 bytes long.
 Data: < h ,&#176;           > 88 68 05 2C B0 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002B02C0558D0, 16 bytes long.
 Data: <`h ,&#176;           > 60 68 05 2C B0 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002B02C055F60, 16 bytes long.
 Data: <8h ,&#176;           > 38 68 05 2C B0 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002B02C055880, 16 bytes long.
 Data: < h ,&#176;           > 10 68 05 2C B0 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002B02C0563C0, 16 bytes long.
 Data: <&#232;g ,&#176;           > E8 67 05 2C B0 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002B02C055790, 16 bytes long.
 Data: <&#192;g ,&#176;           > C0 67 05 2C B0 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002B02C055F10, 16 bytes long.
 Data: <&#192;M ,&#176;           > C0 4D 05 2C B0 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002B02C054DC0, 40 bytes long.
 Data: < _ ,&#176;   @&#164;&#188;-&#176;   > 10 5F 05 2C B0 02 00 00 40 A4 BC 2D B0 02 00 00 
{262} normal block at 0x000002B02C055EC0, 16 bytes long.
 Data: <&#160;g ,&#176;           > A0 67 05 2C B0 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002B02C056140, 16 bytes long.
 Data: <xg ,&#176;           > 78 67 05 2C B0 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002B02C051AC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000002B02C055E70, 16 bytes long.
 Data: <Pg ,&#176;           > 50 67 05 2C B0 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002B02C056750, 992 bytes long.
 Data: <p^ ,&#176;   &#192;  ,&#176;   > 70 5E 05 2C B0 02 00 00 C0 1A 05 2C B0 02 00 00 
{94} normal block at 0x000002B02C050F20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000002B02C04E030, 16 bytes long.
 Data: <&#240;&#193; ,&#176;           > F0 C1 03 2C B0 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002B02C03C1F0, 40 bytes long.
 Data: <0&#224; ,&#176;      ,&#176;   > 30 E0 04 2C B0 02 00 00 20 0F 05 2C B0 02 00 00 
{71} normal block at 0x000002B02C04D860, 16 bytes long.
 Data: < &#234;7Q&#246;           > 80 EA 37 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002B02C04D6D0, 16 bytes long.
 Data: <@&#233;7Q&#246;           > 40 E9 37 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002B02C04D630, 16 bytes long.
 Data: <&#248;W4Q&#246;           > F8 57 34 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002B02C04DB30, 16 bytes long.
 Data: <&#216;W4Q&#246;           > D8 57 34 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002B02C04D5E0, 16 bytes long.
 Data: <P 4Q&#246;           > 50 04 34 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002B02C04DF90, 16 bytes long.
 Data: <0 4Q&#246;           > 30 04 34 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002B02C04D310, 16 bytes long.
 Data: <&#224; 4Q&#246;           > E0 02 34 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002B02C04DDB0, 16 bytes long.
 Data: <  4Q&#246;           > 10 04 34 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002B02C04DB80, 16 bytes long.
 Data: <p 4Q&#246;           > 70 04 34 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002B02C04DA90, 16 bytes long.
 Data: < &#192;2Q&#246;           > 18 C0 32 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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