Task 38598303

Name PTP1B_A10_A21_r0_1-QUICO_ATM_GAFF2_NAGL_PTP1B-0-6-RND0432_2
Workunit 31553549
Created 8 Apr 2026, 9:19:38 UTC
Sent 8 Apr 2026, 9:24:26 UTC
Report deadline 13 Apr 2026, 9:24:26 UTC
Received 8 Apr 2026, 12:50:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642621
Run time 3 hours 22 min 29 sec
CPU time 2 hours 59 min 28 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 85,038.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 617.72 MB
Peak swap size 13.01 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
05:28:35 (18568): wrapper (7.9.26016): starting
05:28:35 (18568): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A21_0.pdb
QB_A10_A21_0.xml
QB_A10_A21.inpcrd
QB_A10_A21_input.yaml
QB_A10_A21.pdb
QB_A10_A21.prmtop
QB_A10_A21_sys.xml
run.bat
run.sh
05:28:36 (18568): Library/usr/bin/tar.exe exited; CPU time 0.015625
05:28:36 (18568): 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
08:49:44 (18568): C:/Windows/system32/cmd.exe exited; CPU time 10768.046875
08:49:44 (18568): 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: 152814701 bytes.
Dumping objects ->
{3835211} normal block at 0x0000026333446B80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835200} normal block at 0x0000026333446BF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835189} normal block at 0x00000263316A8210, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835178} normal block at 0x00000263316A81A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835167} normal block at 0x00000263316A80C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835136} normal block at 0x00000263333E8310, 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) : {3835123} normal block at 0x000002633169DD30, 8 bytes long.
 Data: <  &#206;1c   > 00 00 CE 31 63 02 00 00 
{3833965} normal block at 0x000002633169E000, 8 bytes long.
 Data: < &#233;w1c   > 90 E9 77 31 63 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000026331695B20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000026331694A20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x00000263316A9BC0, 16 bytes long.
 Data: < &#160;j1c           > 98 A0 6A 31 63 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000263316A94E0, 16 bytes long.
 Data: <p&#160;j1c           > 70 A0 6A 31 63 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000263316A4750, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x00000263316A9B70, 16 bytes long.
 Data: <H&#160;j1c           > 48 A0 6A 31 63 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000263316A9490, 16 bytes long.
 Data: < &#160;j1c           > 20 A0 6A 31 63 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000263316A9710, 16 bytes long.
 Data: <&#248;&#159;j1c           > F8 9F 6A 31 63 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000263316A99E0, 16 bytes long.
 Data: <&#208;&#159;j1c           > D0 9F 6A 31 63 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000263316A8520, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x00000263316A9300, 16 bytes long.
 Data: <&#232;"i1c           > E8 22 69 31 63 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000263316A4C90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x00000263316A9940, 16 bytes long.
 Data: <&#192;"i1c           > C0 22 69 31 63 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000263316A9C60, 16 bytes long.
 Data: < "i1c           > 98 22 69 31 63 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000263316A9080, 16 bytes long.
 Data: <p"i1c           > 70 22 69 31 63 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000263316A98A0, 16 bytes long.
 Data: <H"i1c           > 48 22 69 31 63 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000263316A9440, 16 bytes long.
 Data: < "i1c           > 20 22 69 31 63 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000263316A90D0, 16 bytes long.
 Data: <&#248;!i1c           > F8 21 69 31 63 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000263316A4F90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x00000263316A8EF0, 16 bytes long.
 Data: <&#208;!i1c           > D0 21 69 31 63 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000263316921D0, 320 bytes long.
 Data: <&#240;&#142;j1c    Oj1c   > F0 8E 6A 31 63 02 00 00 90 4F 6A 31 63 02 00 00 
{278} normal block at 0x00000263316A8DB0, 16 bytes long.
 Data: <&#176;&#159;j1c           > B0 9F 6A 31 63 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000263316A9670, 16 bytes long.
 Data: < &#159;j1c           > 88 9F 6A 31 63 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000263316A4510, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x00000263316A92B0, 16 bytes long.
 Data: <`&#159;j1c           > 60 9F 6A 31 63 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000263316A47B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x00000263316A9AD0, 16 bytes long.
 Data: <&#168;&#158;j1c           > A8 9E 6A 31 63 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000263316A9620, 16 bytes long.
 Data: < &#158;j1c           > 80 9E 6A 31 63 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000263316A9D00, 16 bytes long.
 Data: <X&#158;j1c           > 58 9E 6A 31 63 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000263316A8EA0, 16 bytes long.
 Data: <0&#158;j1c           > 30 9E 6A 31 63 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000263316A95D0, 16 bytes long.
 Data: < &#158;j1c           > 08 9E 6A 31 63 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000263316A91C0, 16 bytes long.
 Data: <&#224; j1c           > E0 9D 6A 31 63 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000263316A9A30, 16 bytes long.
 Data: <&#208;&#131;j1c           > D0 83 6A 31 63 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000263316A83D0, 40 bytes long.
 Data: <0&#154;j1c    &#131;>3c   > 30 9A 6A 31 63 02 00 00 10 83 3E 33 63 02 00 00 
{264} normal block at 0x00000263316A9990, 16 bytes long.
 Data: <&#192; j1c           > C0 9D 6A 31 63 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000263316A9030, 16 bytes long.
 Data: <  j1c           > 98 9D 6A 31 63 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000263316A4630, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x00000263316A97B0, 16 bytes long.
 Data: <p j1c           > 70 9D 6A 31 63 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000263316A9D70, 992 bytes long.
 Data: <&#176;&#151;j1c   0Fj1c   > B0 97 6A 31 63 02 00 00 30 46 6A 31 63 02 00 00 
{96} normal block at 0x00000263316A51D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000002633169E8C0, 16 bytes long.
 Data: <p j1c           > 70 7F 6A 31 63 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x00000263316A7F70, 40 bytes long.
 Data: <&#192;&#232;i1c   &#208;Qj1c   > C0 E8 69 31 63 02 00 00 D0 51 6A 31 63 02 00 00 
{73} normal block at 0x000002633169DD80, 16 bytes long.
 Data: < &#234;&#253;&#192;&#247;           > 80 EA FD C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002633169E370, 16 bytes long.
 Data: <@&#233;&#253;&#192;&#247;           > 40 E9 FD C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002633169DBA0, 16 bytes long.
 Data: <&#248;W&#250;&#192;&#247;           > F8 57 FA C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002633169DA10, 16 bytes long.
 Data: <&#216;W&#250;&#192;&#247;           > D8 57 FA C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002633169E1E0, 16 bytes long.
 Data: <P &#250;&#192;&#247;           > 50 04 FA C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002633169E910, 16 bytes long.
 Data: <0 &#250;&#192;&#247;           > 30 04 FA C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002633169DFB0, 16 bytes long.
 Data: <&#224; &#250;&#192;&#247;           > E0 02 FA C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002633169DA60, 16 bytes long.
 Data: <  &#250;&#192;&#247;           > 10 04 FA C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002633169E780, 16 bytes long.
 Data: <p &#250;&#192;&#247;           > 70 04 FA C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002633169E280, 16 bytes long.
 Data: < &#192;&#248;&#192;&#247;           > 18 C0 F8 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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