Task 38599896

Name PTP1B_A22_A07_r0_2-QUICO_ATM_GAFF2_NAGL_PTP1B-2-6-RND9175_1
Workunit 31554713
Created 8 Apr 2026, 22:12:09 UTC
Sent 8 Apr 2026, 22:12:26 UTC
Report deadline 13 Apr 2026, 22:12:26 UTC
Received 9 Apr 2026, 0:33:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 636627
Run time 2 hours 18 min 1 sec
CPU time 2 hours 13 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,462.40 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 570.20 MB
Peak swap size 6.78 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:14:34 (20780): wrapper (7.9.26016): starting
18:14:34 (20780): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A07_0.pdb
QB_A22_A07_0.xml
QB_A22_A07.inpcrd
QB_A22_A07_input.yaml
QB_A22_A07.pdb
QB_A22_A07.prmtop
QB_A22_A07_sys.xml
run.bat
run.sh
18:14:35 (20780): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:14:35 (20780): 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
20:31:47 (20780): C:/Windows/system32/cmd.exe exited; CPU time 8028.343750
20:31:47 (20780): 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: 148210357 bytes.
Dumping objects ->
{3835577} normal block at 0x000002751F36EDD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835566} normal block at 0x000002751F36E7B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x000002751D5C7000, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835544} normal block at 0x000002751D5C6F90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835533} normal block at 0x000002751D5C6B30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835502} normal block at 0x000002751F3BCE90, 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) : {3835489} normal block at 0x000002751D5BD230, 8 bytes long.
 Data: <    u   > 00 00 05 1F 75 02 00 00 
{3833951} normal block at 0x000002751D5BDB40, 8 bytes long.
 Data: <@&#217;Z u   > 40 D9 5A 1D 75 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000002751D5B1730, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002751D5B2210, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000002751D5C7A10, 16 bytes long.
 Data: <&#216;&#132;\ u           > D8 84 5C 1D 75 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002751D5C7740, 16 bytes long.
 Data: <&#176;&#132;\ u           > B0 84 5C 1D 75 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002751D5C18F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000002751D5C79C0, 16 bytes long.
 Data: < &#132;\ u           > 88 84 5C 1D 75 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002751D5C7F10, 16 bytes long.
 Data: <`&#132;\ u           > 60 84 5C 1D 75 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002751D5C7970, 16 bytes long.
 Data: <8&#132;\ u           > 38 84 5C 1D 75 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002751D5C7790, 16 bytes long.
 Data: < &#132;\ u           > 10 84 5C 1D 75 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002751D5C6A50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000002751D5C7B50, 16 bytes long.
 Data: <x	[ u           > 78 09 5B 1D 75 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002751D5C1650, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000002751D5C7330, 16 bytes long.
 Data: <P	[ u           > 50 09 5B 1D 75 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002751D5C7FB0, 16 bytes long.
 Data: <(	[ u           > 28 09 5B 1D 75 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002751D5C7920, 16 bytes long.
 Data: < 	[ u           > 00 09 5B 1D 75 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002751D5C7CE0, 16 bytes long.
 Data: <&#216; [ u           > D8 08 5B 1D 75 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002751D5C7C90, 16 bytes long.
 Data: <&#176; [ u           > B0 08 5B 1D 75 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002751D5C7510, 16 bytes long.
 Data: <  [ u           > 88 08 5B 1D 75 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002751D5C14D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000002751D5C7E20, 16 bytes long.
 Data: <` [ u           > 60 08 5B 1D 75 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002751D5B0860, 320 bytes long.
 Data: < ~\ u   &#208; \ u   > 20 7E 5C 1D 75 02 00 00 D0 14 5C 1D 75 02 00 00 
{271} normal block at 0x000002751D5C76F0, 16 bytes long.
 Data: <&#240;&#131;\ u           > F0 83 5C 1D 75 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002751D5C7BF0, 16 bytes long.
 Data: <&#200;&#131;\ u           > C8 83 5C 1D 75 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002751D5C0CF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000002751D5C7EC0, 16 bytes long.
 Data: <&#160;&#131;\ u           > A0 83 5C 1D 75 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002751D5C15F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000002751D5C7880, 16 bytes long.
 Data: <&#232;&#130;\ u           > E8 82 5C 1D 75 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002751D5C80F0, 16 bytes long.
 Data: <&#192;&#130;\ u           > C0 82 5C 1D 75 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002751D5C7B00, 16 bytes long.
 Data: < &#130;\ u           > 98 82 5C 1D 75 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002751D5C7F60, 16 bytes long.
 Data: <p&#130;\ u           > 70 82 5C 1D 75 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002751D5C7830, 16 bytes long.
 Data: <H&#130;\ u           > 48 82 5C 1D 75 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002751D5C76A0, 16 bytes long.
 Data: < &#130;\ u           > 20 82 5C 1D 75 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002751D5C8000, 16 bytes long.
 Data: < o\ u           > 20 6F 5C 1D 75 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002751D5C6F20, 40 bytes long.
 Data: <  \ u    &#206;; u   > 00 80 5C 1D 75 02 00 00 90 CE 3B 1F 75 02 00 00 
{257} normal block at 0x000002751D5C7380, 16 bytes long.
 Data: < &#130;\ u           > 00 82 5C 1D 75 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002751D5C7600, 16 bytes long.
 Data: <&#216; \ u           > D8 81 5C 1D 75 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002751D5C0DB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000002751D5C7DD0, 16 bytes long.
 Data: <&#176; \ u           > B0 81 5C 1D 75 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002751D5C81B0, 992 bytes long.
 Data: <&#208;}\ u   &#176; \ u   > D0 7D 5C 1D 75 02 00 00 B0 0D 5C 1D 75 02 00 00 
{89} normal block at 0x000002751D5C17D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000002751D5BDA00, 16 bytes long.
 Data: < l\ u           > 10 6C 5C 1D 75 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000002751D5C6C10, 40 bytes long.
 Data: < &#218;[ u   &#208; \ u   > 00 DA 5B 1D 75 02 00 00 D0 17 5C 1D 75 02 00 00 
{66} normal block at 0x000002751D5BDAF0, 16 bytes long.
 Data: < &#234;7A&#246;           > 80 EA 37 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002751D5BD1E0, 16 bytes long.
 Data: <@&#233;7A&#246;           > 40 E9 37 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002751D5BE040, 16 bytes long.
 Data: <&#248;W4A&#246;           > F8 57 34 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002751D5BDDC0, 16 bytes long.
 Data: <&#216;W4A&#246;           > D8 57 34 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002751D5BD9B0, 16 bytes long.
 Data: <P 4A&#246;           > 50 04 34 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002751D5BDB90, 16 bytes long.
 Data: <0 4A&#246;           > 30 04 34 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002751D5BDD20, 16 bytes long.
 Data: <&#224; 4A&#246;           > E0 02 34 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002751D5BDD70, 16 bytes long.
 Data: <  4A&#246;           > 10 04 34 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002751D5BDF50, 16 bytes long.
 Data: <p 4A&#246;           > 70 04 34 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002751D5BD4B0, 16 bytes long.
 Data: < &#192;2A&#246;           > 18 C0 32 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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