Task 38600871

Name PTP1B_A12_A05_r0_5-QUICO_ATM_GAFF2_NAGL_PTP1B-1-6-RND6250_1
Workunit 31555449
Created 9 Apr 2026, 8:06:13 UTC
Sent 9 Apr 2026, 8:06:17 UTC
Report deadline 14 Apr 2026, 8:06:17 UTC
Received 9 Apr 2026, 15:30:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613742
Run time 3 hours 27 min 47 sec
CPU time 3 hours 26 min 22 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 33,171.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 608.70 MB
Peak swap size 5.34 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
15:01:55 (13420): wrapper (7.9.26016): starting
15:01:55 (13420): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A05_0.pdb
QB_A12_A05_0.xml
QB_A12_A05.inpcrd
QB_A12_A05_input.yaml
QB_A12_A05.pdb
QB_A12_A05.prmtop
QB_A12_A05_sys.xml
run.bat
run.sh
15:01:56 (13420): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:01:56 (13420): 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
18:29:24 (13420): C:/Windows/system32/cmd.exe exited; CPU time 12382.468750
18:29:24 (13420): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 163651561 bytes.
Dumping objects ->
{3835232} normal block at 0x000001EE81571640, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x000001EE81571100, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x000001EE81570840, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835199} normal block at 0x000001EE81571330, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835188} normal block at 0x000001EE81571560, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835157} normal block at 0x000001EE816DCE40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835146} normal block at 0x000001EEFFB55B50, 140 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) : {3835143} normal block at 0x000001EEFFB0B5A0, 8 bytes long.
 Data: <  X &#238;   > 00 00 58 81 EE 01 00 00 
{3834542} normal block at 0x000001EEFFB56E00, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001EEFFB0B140, 8 bytes long.
 Data: <@L&#175;&#255;&#238;   > 40 4C AF FF EE 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001EEFFAF4520, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001EEFFAF6350, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001EEFFB0B820, 16 bytes long.
 Data: <&#200;&#191;&#176;&#255;&#238;           > C8 BF B0 FF EE 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001EEFFB0AF10, 16 bytes long.
 Data: <&#160;&#191;&#176;&#255;&#238;           > A0 BF B0 FF EE 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001EEFFB07C00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001EEFFB0B0F0, 16 bytes long.
 Data: <x&#191;&#176;&#255;&#238;           > 78 BF B0 FF EE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EEFFB0AE70, 16 bytes long.
 Data: <P&#191;&#176;&#255;&#238;           > 50 BF B0 FF EE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EEFFB0AD80, 16 bytes long.
 Data: <(&#191;&#176;&#255;&#238;           > 28 BF B0 FF EE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EEFFB0B0A0, 16 bytes long.
 Data: < &#191;&#176;&#255;&#238;           > 00 BF B0 FF EE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EEFFB06990, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001EEFFB0B640, 16 bytes long.
 Data: <&#200;A&#175;&#255;&#238;           > C8 41 AF FF EE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EEFFB07180, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001EEFFB0B9B0, 16 bytes long.
 Data: <&#160;A&#175;&#255;&#238;           > A0 41 AF FF EE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EEFFB0BBE0, 16 bytes long.
 Data: <xA&#175;&#255;&#238;           > 78 41 AF FF EE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EEFFB0B2D0, 16 bytes long.
 Data: <PA&#175;&#255;&#238;           > 50 41 AF FF EE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EEFFB0B000, 16 bytes long.
 Data: <(A&#175;&#255;&#238;           > 28 41 AF FF EE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EEFFB0B280, 16 bytes long.
 Data: < A&#175;&#255;&#238;           > 00 41 AF FF EE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EEFFB0B5F0, 16 bytes long.
 Data: <&#216;@&#175;&#255;&#238;           > D8 40 AF FF EE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EEFFB07900, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001EEFFB0AF60, 16 bytes long.
 Data: <&#176;@&#175;&#255;&#238;           > B0 40 AF FF EE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EEFFAF40B0, 320 bytes long.
 Data: <`&#175;&#176;&#255;&#238;    y&#176;&#255;&#238;   > 60 AF B0 FF EE 01 00 00 00 79 B0 FF EE 01 00 00 
{274} normal block at 0x000001EEFFB0B3C0, 16 bytes long.
 Data: <&#224;&#190;&#176;&#255;&#238;           > E0 BE B0 FF EE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EEFFB0BAA0, 16 bytes long.
 Data: <&#184;&#190;&#176;&#255;&#238;           > B8 BE B0 FF EE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EEFFB07960, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001EEFFB0B230, 16 bytes long.
 Data: < &#190;&#176;&#255;&#238;           > 90 BE B0 FF EE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EEFFB070C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001EEFFB0B6E0, 16 bytes long.
 Data: <&#216;&#189;&#176;&#255;&#238;           > D8 BD B0 FF EE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EEFFB0B1E0, 16 bytes long.
 Data: <&#176;&#189;&#176;&#255;&#238;           > B0 BD B0 FF EE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EEFFB0B500, 16 bytes long.
 Data: < &#189;&#176;&#255;&#238;           > 88 BD B0 FF EE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EEFFB0AD30, 16 bytes long.
 Data: <`&#189;&#176;&#255;&#238;           > 60 BD B0 FF EE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EEFFB0B460, 16 bytes long.
 Data: <8&#189;&#176;&#255;&#238;           > 38 BD B0 FF EE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EEFFB0BB90, 16 bytes long.
 Data: < &#189;&#176;&#255;&#238;           > 10 BD B0 FF EE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EEFFB0ACE0, 16 bytes long.
 Data: <Pk&#176;&#255;&#238;           > 50 6B B0 FF EE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EEFFB06B50, 40 bytes long.
 Data: <&#224;&#172;&#176;&#255;&#238;   @&#206;m &#238;   > E0 AC B0 FF EE 01 00 00 40 CE 6D 81 EE 01 00 00 
{260} normal block at 0x000001EEFFB0AFB0, 16 bytes long.
 Data: <&#240;&#188;&#176;&#255;&#238;           > F0 BC B0 FF EE 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001EEFFB0B050, 16 bytes long.
 Data: <&#200;&#188;&#176;&#255;&#238;           > C8 BC B0 FF EE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001EEFFB06F40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001EEFFB0AEC0, 16 bytes long.
 Data: <&#160;&#188;&#176;&#255;&#238;           > A0 BC B0 FF EE 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001EEFFB0BCA0, 992 bytes long.
 Data: <&#192;&#174;&#176;&#255;&#238;   @o&#176;&#255;&#238;   > C0 AE B0 FF EE 01 00 00 40 6F B0 FF EE 01 00 00 
{92} normal block at 0x000001EEFFB071E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001EEFFAFFDE0, 16 bytes long.
 Data: <&#208;g&#176;&#255;&#238;           > D0 67 B0 FF EE 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001EEFFB067D0, 40 bytes long.
 Data: <&#224;&#253;&#175;&#255;&#238;   &#224;q&#176;&#255;&#238;   > E0 FD AF FF EE 01 00 00 E0 71 B0 FF EE 01 00 00 
{69} normal block at 0x000001EEFFAFF160, 16 bytes long.
 Data: < &#234; &#193;&#247;           > 80 EA 17 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001EEFFAFF570, 16 bytes long.
 Data: <@&#233; &#193;&#247;           > 40 E9 17 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001EEFFAFFC50, 16 bytes long.
 Data: <&#248;W &#193;&#247;           > F8 57 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EEFFAFFB60, 16 bytes long.
 Data: <&#216;W &#193;&#247;           > D8 57 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EEFFAFFF20, 16 bytes long.
 Data: <P  &#193;&#247;           > 50 04 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EEFFAFF8E0, 16 bytes long.
 Data: <0  &#193;&#247;           > 30 04 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EEFFAFF110, 16 bytes long.
 Data: <&#224;  &#193;&#247;           > E0 02 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EEFFAFF520, 16 bytes long.
 Data: <   &#193;&#247;           > 10 04 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EEFFAFFD90, 16 bytes long.
 Data: <p  &#193;&#247;           > 70 04 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001EEFFAFF480, 16 bytes long.
 Data: < &#192; &#193;&#247;           > 18 C0 12 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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