Task 38622408

Name PTP1B_A10_A22_r0_1-QUICO_ATM_GAFF2_NAGL_PTP1B-5-6-RND4604_0
Workunit 31573175
Created 20 Apr 2026, 17:41:31 UTC
Sent 20 Apr 2026, 17:41:42 UTC
Report deadline 25 Apr 2026, 17:41:42 UTC
Received 20 Apr 2026, 22:43:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627029
Run time 3 hours 51 min 56 sec
CPU time 3 hours 51 min 56 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,317.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 540.13 MB
Peak swap size 2.18 GB
Peak disk usage 3.00 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
10:54:30 (49292): wrapper (7.9.26016): starting
10:54:30 (49292): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A22_0.pdb
QB_A10_A22_0.xml
QB_A10_A22.inpcrd
QB_A10_A22_input.yaml
QB_A10_A22.pdb
QB_A10_A22.prmtop
QB_A10_A22_sys.xml
run.bat
run.sh
10:54:40 (49292): Library/usr/bin/tar.exe exited; CPU time 0.046875
10:54:40 (49292): 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
15:42:37 (49292): C:/Windows/system32/cmd.exe exited; CPU time 13916.093750
15:42:37 (49292): 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: 305244113 bytes.
Dumping objects ->
{3835277} normal block at 0x000001818EC012A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x000001818EC01A80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835255} normal block at 0x000001818EC01540, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835244} normal block at 0x000001818EC01770, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x000001818EC00F20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835202} normal block at 0x000001818ECF40A0, 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) : {3835188} normal block at 0x000001818CF46520, 8 bytes long.
 Data: <  &#236;&#140;    > 00 00 EC 8C 81 01 00 00 
{3834045} normal block at 0x000001818CF46160, 8 bytes long.
 Data: < 2&#213;&#142;    > 10 32 D5 8E 81 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001818CF50950, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001818CF35FD0, 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 0x000001818CF51A80, 16 bytes long.
 Data: < @&#245;&#140;            > 08 40 F5 8C 81 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001818CF52520, 16 bytes long.
 Data: <&#224;?&#245;&#140;            > E0 3F F5 8C 81 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001818CF4D3F0, 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 0x000001818CF51DF0, 16 bytes long.
 Data: <&#184;?&#245;&#140;            > B8 3F F5 8C 81 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001818CF52480, 16 bytes long.
 Data: < ?&#245;&#140;            > 90 3F F5 8C 81 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001818CF51A30, 16 bytes long.
 Data: <h?&#245;&#140;            > 68 3F F5 8C 81 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001818CF518F0, 16 bytes long.
 Data: <@?&#245;&#140;            > 40 3F F5 8C 81 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001818CF4C870, 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 0x000001818CF51800, 16 bytes long.
 Data: <h_&#243;&#140;            > 68 5F F3 8C 81 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001818CF4D5D0, 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 0x000001818CF51BC0, 16 bytes long.
 Data: <@_&#243;&#140;            > 40 5F F3 8C 81 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001818CF51F80, 16 bytes long.
 Data: < _&#243;&#140;            > 18 5F F3 8C 81 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001818CF52660, 16 bytes long.
 Data: <&#240;^&#243;&#140;            > F0 5E F3 8C 81 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001818CF523E0, 16 bytes long.
 Data: <&#200;^&#243;&#140;            > C8 5E F3 8C 81 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001818CF51760, 16 bytes long.
 Data: <&#160;^&#243;&#140;            > A0 5E F3 8C 81 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001818CF526B0, 16 bytes long.
 Data: <x^&#243;&#140;            > 78 5E F3 8C 81 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001818CF4D7B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001818CF51DA0, 16 bytes long.
 Data: <P^&#243;&#140;            > 50 5E F3 8C 81 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001818CF35E50, 320 bytes long.
 Data: <&#160; &#245;&#140;    &#176;&#215;&#244;&#140;    > A0 1D F5 8C 81 01 00 00 B0 D7 F4 8C 81 01 00 00 
{273} normal block at 0x000001818CF52390, 16 bytes long.
 Data: < ?&#245;&#140;            > 20 3F F5 8C 81 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001818CF51B20, 16 bytes long.
 Data: <&#248;>&#245;&#140;            > F8 3E F5 8C 81 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001818CF4D690, 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 0x000001818CF52340, 16 bytes long.
 Data: <&#208;>&#245;&#140;            > D0 3E F5 8C 81 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001818CF4DD50, 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 0x000001818CF51F30, 16 bytes long.
 Data: < >&#245;&#140;            > 18 3E F5 8C 81 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001818CF52250, 16 bytes long.
 Data: <&#240;=&#245;&#140;            > F0 3D F5 8C 81 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001818CF51D00, 16 bytes long.
 Data: <&#200;=&#245;&#140;            > C8 3D F5 8C 81 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001818CF52160, 16 bytes long.
 Data: <&#160;=&#245;&#140;            > A0 3D F5 8C 81 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001818CF51D50, 16 bytes long.
 Data: <x=&#245;&#140;            > 78 3D F5 8C 81 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001818CF51850, 16 bytes long.
 Data: <P=&#245;&#140;            > 50 3D F5 8C 81 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001818CF524D0, 16 bytes long.
 Data: < &#206;&#244;&#140;            > 90 CE F4 8C 81 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001818CF4CE90, 40 bytes long.
 Data: <&#208;$&#245;&#140;    &#160;@&#207;&#142;    > D0 24 F5 8C 81 01 00 00 A0 40 CF 8E 81 01 00 00 
{259} normal block at 0x000001818CF52200, 16 bytes long.
 Data: <0=&#245;&#140;            > 30 3D F5 8C 81 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001818CF522F0, 16 bytes long.
 Data: < =&#245;&#140;            > 08 3D F5 8C 81 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001818CF4D330, 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 0x000001818CF52110, 16 bytes long.
 Data: <&#224;<&#245;&#140;            > E0 3C F5 8C 81 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001818CF53CE0, 992 bytes long.
 Data: < !&#245;&#140;    0&#211;&#244;&#140;    > 10 21 F5 8C 81 01 00 00 30 D3 F4 8C 81 01 00 00 
{91} normal block at 0x000001818CF4D870, 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 0x000001818CF468E0, 16 bytes long.
 Data: <&#160;&#202;&#244;&#140;            > A0 CA F4 8C 81 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001818CF4CAA0, 40 bytes long.
 Data: <&#224;h&#244;&#140;    p&#216;&#244;&#140;    > E0 68 F4 8C 81 01 00 00 70 D8 F4 8C 81 01 00 00 
{66} normal block at 0x000001818CF46110, 16 bytes long.
 Data: < &#234;&#224;o&#246;           > 80 EA E0 6F F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001818CF46A70, 16 bytes long.
 Data: <@&#233;&#224;o&#246;           > 40 E9 E0 6F F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001818CF47060, 16 bytes long.
 Data: <&#248;W&#221;o&#246;           > F8 57 DD 6F F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001818CF46A20, 16 bytes long.
 Data: <&#216;W&#221;o&#246;           > D8 57 DD 6F F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001818CF469D0, 16 bytes long.
 Data: <P &#221;o&#246;           > 50 04 DD 6F F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001818CF462F0, 16 bytes long.
 Data: <0 &#221;o&#246;           > 30 04 DD 6F F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001818CF46430, 16 bytes long.
 Data: <&#224; &#221;o&#246;           > E0 02 DD 6F F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001818CF462A0, 16 bytes long.
 Data: <  &#221;o&#246;           > 10 04 DD 6F F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001818CF46AC0, 16 bytes long.
 Data: <p &#221;o&#246;           > 70 04 DD 6F F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001818CF47010, 16 bytes long.
 Data: < &#192;&#219;o&#246;           > 18 C0 DB 6F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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