Task 38609147

Name PTP1B_A20_A05_r0_3-QUICO_ATM_GAFF2_NAGL_PTP1B-5-6-RND9814_1
Workunit 31556559
Created 14 Apr 2026, 21:15:43 UTC
Sent 14 Apr 2026, 21:15:48 UTC
Report deadline 19 Apr 2026, 21:15:48 UTC
Received 16 Apr 2026, 16:23:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609605
Run time 7 hours 42 min 43 sec
CPU time 7 hours 40 min 28 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 8,683.54 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 658.22 MB
Peak swap size 5.25 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
03:40:12 (29924): wrapper (7.9.26016): starting
03:40:12 (29924): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A05_0.pdb
QB_A20_A05_0.xml
QB_A20_A05.inpcrd
QB_A20_A05_input.yaml
QB_A20_A05.pdb
QB_A20_A05.prmtop
QB_A20_A05_sys.xml
run.bat
run.sh
03:40:13 (29924): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:40:13 (29924): 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 'D:\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 'D:\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
11:22:58 (29924): C:/Windows/system32/cmd.exe exited; CPU time 27628.421875
11:22:58 (29924): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 545897989 bytes.
Dumping objects ->
{3835519} normal block at 0x000001365AFB5400, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835508} normal block at 0x000001365CBC6B80, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835497} normal block at 0x000001365CBC6D00, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835486} normal block at 0x000001365CBC5F20, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835475} normal block at 0x000001365CBC6460, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835444} normal block at 0x000001365AFB5160, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
..\api\boinc_api.cpp(309) : {3835431} normal block at 0x000001365AFADFD0, 8 bytes long.
 Data: <  6[6   > 00 00 36 5B 36 01 00 00 
{3833961} normal block at 0x000001365AFADAD0, 8 bytes long.
 Data: <&#224;Z&#192;\6   > E0 5A C0 5C 36 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001365AFA1A70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001365AF9EA20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001365AFB5C40, 16 bytes long.
 Data: <Hm&#251;Z6           > 48 6D FB 5A 36 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001365AFB5BF0, 16 bytes long.
 Data: < m&#251;Z6           > 20 6D FB 5A 36 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001365AFB00F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001365AFB68C0, 16 bytes long.
 Data: <&#248;l&#251;Z6           > F8 6C FB 5A 36 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001365AFB6870, 16 bytes long.
 Data: <&#208;l&#251;Z6           > D0 6C FB 5A 36 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001365AFB5F60, 16 bytes long.
 Data: <&#168;l&#251;Z6           > A8 6C FB 5A 36 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001365AFB6320, 16 bytes long.
 Data: < l&#251;Z6           > 80 6C FB 5A 36 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001365AFB50F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001365AFB5BA0, 16 bytes long.
 Data: <  &#250;Z6           > 08 06 FA 5A 36 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001365AFAF9D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001365AFB6500, 16 bytes long.
 Data: <&#224; &#250;Z6           > E0 05 FA 5A 36 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001365AFB6910, 16 bytes long.
 Data: <&#184; &#250;Z6           > B8 05 FA 5A 36 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001365AFB5D30, 16 bytes long.
 Data: <  &#250;Z6           > 90 05 FA 5A 36 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001365AFB5B50, 16 bytes long.
 Data: <h &#250;Z6           > 68 05 FA 5A 36 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001365AFB62D0, 16 bytes long.
 Data: <@ &#250;Z6           > 40 05 FA 5A 36 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001365AFB5B00, 16 bytes long.
 Data: <  &#250;Z6           > 18 05 FA 5A 36 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001365AFB0330, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001365AFB67D0, 16 bytes long.
 Data: <&#240; &#250;Z6           > F0 04 FA 5A 36 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001365AFA04F0, 320 bytes long.
 Data: <&#208;g&#251;Z6   0 &#251;Z6   > D0 67 FB 5A 36 01 00 00 30 03 FB 5A 36 01 00 00 
{276} normal block at 0x000001365AFB6780, 16 bytes long.
 Data: <`l&#251;Z6           > 60 6C FB 5A 36 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001365AFB6000, 16 bytes long.
 Data: <8l&#251;Z6           > 38 6C FB 5A 36 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001365AFAFC70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001365AFB6280, 16 bytes long.
 Data: < l&#251;Z6           > 10 6C FB 5A 36 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001365AFAF970, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001365AFB5FB0, 16 bytes long.
 Data: <Xk&#251;Z6           > 58 6B FB 5A 36 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001365AFB69B0, 16 bytes long.
 Data: <0k&#251;Z6           > 30 6B FB 5A 36 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001365AFB6370, 16 bytes long.
 Data: < k&#251;Z6           > 08 6B FB 5A 36 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001365AFB6230, 16 bytes long.
 Data: <&#224;j&#251;Z6           > E0 6A FB 5A 36 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001365AFB6730, 16 bytes long.
 Data: <&#184;j&#251;Z6           > B8 6A FB 5A 36 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001365AFB5A60, 16 bytes long.
 Data: < j&#251;Z6           > 90 6A FB 5A 36 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001365AFB66E0, 16 bytes long.
 Data: < S&#251;Z6           > 20 53 FB 5A 36 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001365AFB5320, 40 bytes long.
 Data: <&#224;f&#251;Z6   `Q&#251;Z6   > E0 66 FB 5A 36 01 00 00 60 51 FB 5A 36 01 00 00 
{262} normal block at 0x000001365AFB6190, 16 bytes long.
 Data: <pj&#251;Z6           > 70 6A FB 5A 36 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001365AFB5AB0, 16 bytes long.
 Data: <Hj&#251;Z6           > 48 6A FB 5A 36 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001365AFAFD30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001365AFB6820, 16 bytes long.
 Data: < j&#251;Z6           > 20 6A FB 5A 36 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001365AFB6A20, 992 bytes long.
 Data: < h&#251;Z6   0&#253;&#250;Z6   > 20 68 FB 5A 36 01 00 00 30 FD FA 5A 36 01 00 00 
{94} normal block at 0x000001365AFAFA90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001365AFADA80, 16 bytes long.
 Data: <@&#228;&#249;Z6           > 40 E4 F9 5A 36 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001365AF9E440, 40 bytes long.
 Data: < &#218;&#250;Z6    &#250;&#250;Z6   > 80 DA FA 5A 36 01 00 00 90 FA FA 5A 36 01 00 00 
{71} normal block at 0x000001365AFAD800, 16 bytes long.
 Data: < &#234;&#193;&#154;&#247;           > 80 EA C1 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001365AFAD6C0, 16 bytes long.
 Data: <@&#233;&#193;&#154;&#247;           > 40 E9 C1 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001365AFADC60, 16 bytes long.
 Data: <&#248;W&#190;&#154;&#247;           > F8 57 BE 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001365AFAD5D0, 16 bytes long.
 Data: <&#216;W&#190;&#154;&#247;           > D8 57 BE 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001365AFADE90, 16 bytes long.
 Data: <P &#190;&#154;&#247;           > 50 04 BE 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001365AFADA30, 16 bytes long.
 Data: <0 &#190;&#154;&#247;           > 30 04 BE 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001365AFAD760, 16 bytes long.
 Data: <&#224; &#190;&#154;&#247;           > E0 02 BE 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001365AFAD8A0, 16 bytes long.
 Data: <  &#190;&#154;&#247;           > 10 04 BE 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001365AFADF80, 16 bytes long.
 Data: <p &#190;&#154;&#247;           > 70 04 BE 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001365AFADBC0, 16 bytes long.
 Data: < &#192;&#188;&#154;&#247;           > 18 C0 BC 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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