Task 38628004

Name PTP1B_A08_A07_r0_1-QUICO_ATM_OpenFF23_NAGL_PTP1B-4-6-RND1965_0
Workunit 31577735
Created 24 Apr 2026, 15:05:04 UTC
Sent 24 Apr 2026, 15:05:14 UTC
Report deadline 29 Apr 2026, 15:05:14 UTC
Received 24 Apr 2026, 19:08:53 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651969
Run time 2 hours 4 min 56 sec
CPU time 2 hours 4 min 56 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 56,286.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 614.02 MB
Peak swap size 12.85 GB
Peak disk usage 4.16 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:06:44 (48520): wrapper (7.9.26016): starting
19:06:44 (48520): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A07_0.pdb
QB_A08_A07_0.xml
QB_A08_A07.inpcrd
QB_A08_A07_input.yaml
QB_A08_A07.pdb
QB_A08_A07.prmtop
QB_A08_A07_sys.xml
run.bat
run.sh
19:06:45 (48520): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:06:45 (48520): 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\5\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\5\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
21:08:24 (48520): C:/Windows/system32/cmd.exe exited; CPU time 7496.531250
21:08:24 (48520): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 123806482 bytes.
Dumping objects ->
{3835562} normal block at 0x0000021876B979D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835551} normal block at 0x0000021876B97960, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835540} normal block at 0x0000021876B976C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835529} normal block at 0x0000021876B97570, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835518} normal block at 0x0000021874D04870, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835487} normal block at 0x0000021876AFD750, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835476} normal block at 0x0000021876A5C970, 85 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) : {3835473} normal block at 0x0000021874CFD460, 8 bytes long.
 Data: <  &#202;t    > 00 00 CA 74 18 02 00 00 
{3834694} normal block at 0x0000021876A5CC90, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x0000021874CFCE70, 8 bytes long.
 Data: <p&#215;&#165;v    > 70 D7 A5 76 18 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000021874CF1D90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000021874CEC410, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000021874D05560, 16 bytes long.
 Data: <&#184;a&#208;t            > B8 61 D0 74 18 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000021874D05CE0, 16 bytes long.
 Data: < a&#208;t            > 90 61 D0 74 18 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000021874D010A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000021874D05510, 16 bytes long.
 Data: <ha&#208;t            > 68 61 D0 74 18 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021874D05060, 16 bytes long.
 Data: <@a&#208;t            > 40 61 D0 74 18 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021874D05880, 16 bytes long.
 Data: < a&#208;t            > 18 61 D0 74 18 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021874D055B0, 16 bytes long.
 Data: <&#240;`&#208;t            > F0 60 D0 74 18 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021874D04950, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000021874D05010, 16 bytes long.
 Data: <(&#185;&#206;t            > 28 B9 CE 74 18 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021874D00860, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000021874D053D0, 16 bytes long.
 Data: < &#185;&#206;t            > 00 B9 CE 74 18 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021874D054C0, 16 bytes long.
 Data: <&#216;&#184;&#206;t            > D8 B8 CE 74 18 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021874D04FC0, 16 bytes long.
 Data: <&#176;&#184;&#206;t            > B0 B8 CE 74 18 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021874D05DD0, 16 bytes long.
 Data: < &#184;&#206;t            > 88 B8 CE 74 18 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021874D05240, 16 bytes long.
 Data: <`&#184;&#206;t            > 60 B8 CE 74 18 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021874D05330, 16 bytes long.
 Data: <8&#184;&#206;t            > 38 B8 CE 74 18 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021874D00E00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000021874D05AB0, 16 bytes long.
 Data: < &#184;&#206;t            > 10 B8 CE 74 18 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021874CEB810, 320 bytes long.
 Data: <&#176;Z&#208;t      &#208;t    > B0 5A D0 74 18 02 00 00 00 0E D0 74 18 02 00 00 
{279} normal block at 0x0000021874D05470, 16 bytes long.
 Data: <&#208;`&#208;t            > D0 60 D0 74 18 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021874D052E0, 16 bytes long.
 Data: <&#168;`&#208;t            > A8 60 D0 74 18 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021874D00920, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000021874D05970, 16 bytes long.
 Data: < `&#208;t            > 80 60 D0 74 18 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021874D00AA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000021874D057E0, 16 bytes long.
 Data: <&#200;_&#208;t            > C8 5F D0 74 18 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021874D051F0, 16 bytes long.
 Data: <&#160;_&#208;t            > A0 5F D0 74 18 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021874D05E20, 16 bytes long.
 Data: <x_&#208;t            > 78 5F D0 74 18 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021874D05A60, 16 bytes long.
 Data: <P_&#208;t            > 50 5F D0 74 18 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021874D05100, 16 bytes long.
 Data: <(_&#208;t            > 28 5F D0 74 18 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021874D05380, 16 bytes long.
 Data: < _&#208;t            > 00 5F D0 74 18 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021874D05D80, 16 bytes long.
 Data: <&#192;I&#208;t            > C0 49 D0 74 18 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021874D049C0, 40 bytes long.
 Data: < ]&#208;t    P&#215;&#175;v    > 80 5D D0 74 18 02 00 00 50 D7 AF 76 18 02 00 00 
{265} normal block at 0x0000021874D05BF0, 16 bytes long.
 Data: <&#224;^&#208;t            > E0 5E D0 74 18 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021874D05920, 16 bytes long.
 Data: <&#184;^&#208;t            > B8 5E D0 74 18 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021874D009E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000021874D05BA0, 16 bytes long.
 Data: < ^&#208;t            > 90 5E D0 74 18 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021874D05E90, 992 bytes long.
 Data: <&#160;[&#208;t    &#224;	&#208;t    > A0 5B D0 74 18 02 00 00 E0 09 D0 74 18 02 00 00 
{97} normal block at 0x0000021874D01040, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000021874CFD9B0, 16 bytes long.
 Data: <&#160;C&#208;t            > A0 43 D0 74 18 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000021874D043A0, 40 bytes long.
 Data: <&#176;&#217;&#207;t    @ &#208;t    > B0 D9 CF 74 18 02 00 00 40 10 D0 74 18 02 00 00 
{74} normal block at 0x0000021874CFD8C0, 16 bytes long.
 Data: < &#234;`&#222;&#247;           > 80 EA 60 DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000021874CFD230, 16 bytes long.
 Data: <@&#233;`&#222;&#247;           > 40 E9 60 DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000021874CFD140, 16 bytes long.
 Data: <&#248;W]&#222;&#247;           > F8 57 5D DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000021874CFCD30, 16 bytes long.
 Data: <&#216;W]&#222;&#247;           > D8 57 5D DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000021874CFD820, 16 bytes long.
 Data: <P ]&#222;&#247;           > 50 04 5D DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021874CFCEC0, 16 bytes long.
 Data: <0 ]&#222;&#247;           > 30 04 5D DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021874CFD5F0, 16 bytes long.
 Data: <&#224; ]&#222;&#247;           > E0 02 5D DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021874CFD000, 16 bytes long.
 Data: <  ]&#222;&#247;           > 10 04 5D DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021874CFCC40, 16 bytes long.
 Data: <p ]&#222;&#247;           > 70 04 5D DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021874CFD7D0, 16 bytes long.
 Data: < &#192;[&#222;&#247;           > 18 C0 5B DE F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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