Task 38601287

Name PTP1B_A01_A03_r0_1-QUICO_ATM_GAFF2_NAGL_PTP1B-1-6-RND5995_0
Workunit 31555888
Created 9 Apr 2026, 12:22:09 UTC
Sent 9 Apr 2026, 12:22:14 UTC
Report deadline 14 Apr 2026, 12:22:14 UTC
Received 11 Apr 2026, 5:00:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629186
Run time 2 hours 35 min 39 sec
CPU time 2 hours 28 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,246.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 641.38 MB
Peak swap size 6.79 GB
Peak disk usage 2.99 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:01:25 (10856): wrapper (7.9.26016): starting
07:01:25 (10856): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A03_0.pdb
QB_A01_A03_0.xml
QB_A01_A03.inpcrd
QB_A01_A03_input.yaml
QB_A01_A03.pdb
QB_A01_A03.prmtop
QB_A01_A03_sys.xml
run.bat
run.sh
07:01:26 (10856): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:01:26 (10856): 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
09:36:25 (10856): C:/Windows/system32/cmd.exe exited; CPU time 8890.796875
09:36:25 (10856): called boinc_finish(0)
0 bytes in 0 Free Blocks.
464 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: 151559611 bytes.
Dumping objects ->
{3835573} normal block at 0x00000202CF4A4F70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835562} normal block at 0x00000202CF4A4E90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835551} normal block at 0x00000202CF4A4E20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835540} normal block at 0x00000202CF4A4B80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835529} normal block at 0x00000202CF4A4CD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835498} normal block at 0x00000202D10961A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835487} normal block at 0x00000202D10AE730, 104 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) : {3835484} normal block at 0x00000202CF49D540, 8 bytes long.
 Data: <  &#240;&#208;    > 00 00 F0 D0 02 02 00 00 
{3834698} normal block at 0x00000202D10AED60, 104 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x00000202CF49DA90, 8 bytes long.
 Data: <P&#215;H&#207;    > 50 D7 48 CF 02 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000202CF490C80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000202CF4918D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x00000202CF4A5720, 16 bytes long.
 Data: <&#216;gJ&#207;            > D8 67 4A CF 02 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000202CF4A5CC0, 16 bytes long.
 Data: <&#176;gJ&#207;            > B0 67 4A CF 02 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000202CF4A0D20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x00000202CF4A6030, 16 bytes long.
 Data: < gJ&#207;            > 88 67 4A CF 02 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000202CF4A5FE0, 16 bytes long.
 Data: <`gJ&#207;            > 60 67 4A CF 02 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000202CF4A5F40, 16 bytes long.
 Data: <8gJ&#207;            > 38 67 4A CF 02 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000202CF4A57C0, 16 bytes long.
 Data: < gJ&#207;            > 10 67 4A CF 02 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000202CF4A4F00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x00000202CF4A5B80, 16 bytes long.
 Data: < 	J&#207;            > 08 09 4A CF 02 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000202CF4A15C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x00000202CF4A5540, 16 bytes long.
 Data: <&#224; J&#207;            > E0 08 4A CF 02 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000202CF4A5AE0, 16 bytes long.
 Data: <&#184; J&#207;            > B8 08 4A CF 02 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000202CF4A54F0, 16 bytes long.
 Data: <  J&#207;            > 90 08 4A CF 02 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000202CF4A5C70, 16 bytes long.
 Data: <h J&#207;            > 68 08 4A CF 02 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000202CF4A5DB0, 16 bytes long.
 Data: <@ J&#207;            > 40 08 4A CF 02 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000202CF4A6300, 16 bytes long.
 Data: <  J&#207;            > 18 08 4A CF 02 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000202CF4A1260, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{275} normal block at 0x00000202CF4A5EF0, 16 bytes long.
 Data: <&#240; J&#207;            > F0 07 4A CF 02 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000202CF4A07F0, 320 bytes long.
 Data: <&#240;^J&#207;    ` J&#207;    > F0 5E 4A CF 02 02 00 00 60 12 4A CF 02 02 00 00 
{273} normal block at 0x00000202CF4A56D0, 16 bytes long.
 Data: <&#240;fJ&#207;            > F0 66 4A CF 02 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000202CF4A5A90, 16 bytes long.
 Data: <&#200;fJ&#207;            > C8 66 4A CF 02 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000202CF4A1740, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x00000202CF4A5590, 16 bytes long.
 Data: <&#160;fJ&#207;            > A0 66 4A CF 02 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000202CF4A14A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x00000202CF4A5A40, 16 bytes long.
 Data: <&#232;eJ&#207;            > E8 65 4A CF 02 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000202CF4A62B0, 16 bytes long.
 Data: <&#192;eJ&#207;            > C0 65 4A CF 02 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000202CF4A5D60, 16 bytes long.
 Data: < eJ&#207;            > 98 65 4A CF 02 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000202CF4A5D10, 16 bytes long.
 Data: <peJ&#207;            > 70 65 4A CF 02 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000202CF4A6440, 16 bytes long.
 Data: <HeJ&#207;            > 48 65 4A CF 02 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000202CF4A5F90, 16 bytes long.
 Data: < eJ&#207;            > 20 65 4A CF 02 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000202CF4A5630, 16 bytes long.
 Data: <&#224;HJ&#207;            > E0 48 4A CF 02 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000202CF4A48E0, 40 bytes long.
 Data: <0VJ&#207;    &#160;a	&#209;    > 30 56 4A CF 02 02 00 00 A0 61 09 D1 02 02 00 00 
{259} normal block at 0x00000202CF4A5680, 16 bytes long.
 Data: < eJ&#207;            > 00 65 4A CF 02 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000202CF4A63F0, 16 bytes long.
 Data: <&#216;dJ&#207;            > D8 64 4A CF 02 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000202CF4A1140, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x00000202CF4A5950, 16 bytes long.
 Data: <&#176;dJ&#207;            > B0 64 4A CF 02 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000202CF4A64B0, 992 bytes long.
 Data: <PYJ&#207;    @ J&#207;    > 50 59 4A CF 02 02 00 00 40 11 4A CF 02 02 00 00 
{91} normal block at 0x00000202CF4A13E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x00000202CF49D5E0, 16 bytes long.
 Data: < &#238;H&#207;            > 90 EE 48 CF 02 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000202CF48EE90, 40 bytes long.
 Data: <&#224;&#213;I&#207;    &#224; J&#207;    > E0 D5 49 CF 02 02 00 00 E0 13 4A CF 02 02 00 00 
{68} normal block at 0x00000202CF49DEA0, 16 bytes long.
 Data: < &#234;&#155;&#177;&#246;           > 80 EA 9B B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000202CF49D6D0, 16 bytes long.
 Data: <@&#233;&#155;&#177;&#246;           > 40 E9 9B B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000202CF49DCC0, 16 bytes long.
 Data: <&#248;W &#177;&#246;           > F8 57 98 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000202CF49D9F0, 16 bytes long.
 Data: <&#216;W &#177;&#246;           > D8 57 98 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000202CF49D1D0, 16 bytes long.
 Data: <P  &#177;&#246;           > 50 04 98 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000202CF49D590, 16 bytes long.
 Data: <0  &#177;&#246;           > 30 04 98 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000202CF49D770, 16 bytes long.
 Data: <&#224;  &#177;&#246;           > E0 02 98 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000202CF49D900, 16 bytes long.
 Data: <   &#177;&#246;           > 10 04 98 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000202CF49DC20, 16 bytes long.
 Data: <p  &#177;&#246;           > 70 04 98 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000202CF49DD60, 16 bytes long.
 Data: < &#192;&#150;&#177;&#246;           > 18 C0 96 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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