Task 38602630

Name PTP1B_A10_A02_r0_1-QUICO_ATM_GAFF2_NAGL_PTP1B-3-6-RND6908_1
Workunit 31557005
Created 10 Apr 2026, 4:53:18 UTC
Sent 10 Apr 2026, 4:53:21 UTC
Report deadline 15 Apr 2026, 4:53:21 UTC
Received 10 Apr 2026, 13:35:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 573558
Run time 3 hours 45 min 5 sec
CPU time 3 hours 33 min 8 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 20,849.14 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 584.86 MB
Peak swap size 2.96 GB
Peak disk usage 2.99 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
02:48:30 (142084): wrapper (7.9.26016): starting
02:48:30 (142084): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A02_0.pdb
QB_A10_A02_0.xml
QB_A10_A02.inpcrd
QB_A10_A02_input.yaml
QB_A10_A02.pdb
QB_A10_A02.prmtop
QB_A10_A02_sys.xml
run.bat
run.sh
02:48:31 (142084): Library/usr/bin/tar.exe exited; CPU time 0.015625
02:48:31 (142084): 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
06:33:58 (142084): C:/Windows/system32/cmd.exe exited; CPU time 12788.203125
06:33:58 (142084): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 305145451 bytes.
Dumping objects ->
{3835309} normal block at 0x000001CEBA3C81C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x000001CEBA3C7D60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x000001CEBA3C7DD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835276} normal block at 0x000001CEBA3C7BA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x000001CEBA3C8150, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835234} normal block at 0x000001CEBBF9BD90, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x000001CEBA41E870, 140 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) : {3835220} normal block at 0x000001CEBA3BEE70, 8 bytes long.
 Data: <  p&#186;&#206;   > 00 00 70 BA CE 01 00 00 
{3834574} normal block at 0x000001CEBA41EAE0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001CEBA3BF0F0, 8 bytes long.
 Data: < S&#255;&#187;&#206;   > 10 53 FF BB CE 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001CEBA3B10A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001CEBA3B1F10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001CEBA3C6C70, 16 bytes long.
 Data: <Xz<&#186;&#206;           > 58 7A 3C BA CE 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001CEBA3C6810, 16 bytes long.
 Data: <0z<&#186;&#206;           > 30 7A 3C BA CE 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CEBA3C0A30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001CEBA3C67C0, 16 bytes long.
 Data: < z<&#186;&#206;           > 08 7A 3C BA CE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CEBA3C73A0, 16 bytes long.
 Data: <&#224;y<&#186;&#206;           > E0 79 3C BA CE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CEBA3C6EF0, 16 bytes long.
 Data: <&#184;y<&#186;&#206;           > B8 79 3C BA CE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CEBA3C6FE0, 16 bytes long.
 Data: < y<&#186;&#206;           > 90 79 3C BA CE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CEBA3C7CF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001CEBA3C76C0, 16 bytes long.
 Data: <h ;&#186;&#206;           > 68 0A 3B BA CE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CEBA3C0C10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001CEBA3C7530, 16 bytes long.
 Data: <@ ;&#186;&#206;           > 40 0A 3B BA CE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CEBA3C71C0, 16 bytes long.
 Data: <  ;&#186;&#206;           > 18 0A 3B BA CE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CEBA3C7080, 16 bytes long.
 Data: <&#240;	;&#186;&#206;           > F0 09 3B BA CE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CEBA3C7580, 16 bytes long.
 Data: <&#200;	;&#186;&#206;           > C8 09 3B BA CE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CEBA3C7260, 16 bytes long.
 Data: <&#160;	;&#186;&#206;           > A0 09 3B BA CE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CEBA3C72B0, 16 bytes long.
 Data: <x	;&#186;&#206;           > 78 09 3B BA CE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CEBA3C0850, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001CEBA3C7210, 16 bytes long.
 Data: <P	;&#186;&#206;           > 50 09 3B BA CE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CEBA3B0950, 320 bytes long.
 Data: < r<&#186;&#206;   P <&#186;&#206;   > 10 72 3C BA CE 01 00 00 50 08 3C BA CE 01 00 00 
{275} normal block at 0x000001CEBA3C70D0, 16 bytes long.
 Data: <py<&#186;&#206;           > 70 79 3C BA CE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CEBA3C68B0, 16 bytes long.
 Data: <Hy<&#186;&#206;           > 48 79 3C BA CE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CEBA3C09D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001CEBA3C74E0, 16 bytes long.
 Data: < y<&#186;&#206;           > 20 79 3C BA CE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CEBA3C0A90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001CEBA3C6860, 16 bytes long.
 Data: <hx<&#186;&#206;           > 68 78 3C BA CE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CEBA3C6A90, 16 bytes long.
 Data: <@x<&#186;&#206;           > 40 78 3C BA CE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CEBA3C7490, 16 bytes long.
 Data: < x<&#186;&#206;           > 18 78 3C BA CE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CEBA3C7440, 16 bytes long.
 Data: <&#240;w<&#186;&#206;           > F0 77 3C BA CE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CEBA3C6AE0, 16 bytes long.
 Data: <&#200;w<&#186;&#206;           > C8 77 3C BA CE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CEBA3C6E50, 16 bytes long.
 Data: <&#160;w<&#186;&#206;           > A0 77 3C BA CE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CEBA3C6E00, 16 bytes long.
 Data: <&#208;&#195;:&#186;&#206;           > D0 C3 3A BA CE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CEBA3AC3D0, 40 bytes long.
 Data: < n<&#186;&#206;    &#189;&#249;&#187;&#206;   > 00 6E 3C BA CE 01 00 00 90 BD F9 BB CE 01 00 00 
{261} normal block at 0x000001CEBA3C6950, 16 bytes long.
 Data: < w<&#186;&#206;           > 80 77 3C BA CE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001CEBA3C7170, 16 bytes long.
 Data: <Xw<&#186;&#206;           > 58 77 3C BA CE 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CEBA3C0970, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001CEBA3C7030, 16 bytes long.
 Data: <0w<&#186;&#206;           > 30 77 3C BA CE 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001CEBA3C7730, 992 bytes long.
 Data: <0p<&#186;&#206;   p	<&#186;&#206;   > 30 70 3C BA CE 01 00 00 70 09 3C BA CE 01 00 00 
{93} normal block at 0x000001CEBA3C1750, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001CEBA3BF000, 16 bytes long.
 Data: <p&#241;:&#186;&#206;           > 70 F1 3A BA CE 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001CEBA3AF170, 40 bytes long.
 Data: < &#240;;&#186;&#206;   P <&#186;&#206;   > 00 F0 3B BA CE 01 00 00 50 17 3C BA CE 01 00 00 
{70} normal block at 0x000001CEBA3BF370, 16 bytes long.
 Data: < &#234;&#159;&#238;&#247;           > 80 EA 9F EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001CEBA3BEA10, 16 bytes long.
 Data: <@&#233;&#159;&#238;&#247;           > 40 E9 9F EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CEBA3BE880, 16 bytes long.
 Data: <&#248;W&#156;&#238;&#247;           > F8 57 9C EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CEBA3BE6A0, 16 bytes long.
 Data: <&#216;W&#156;&#238;&#247;           > D8 57 9C EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CEBA3BE600, 16 bytes long.
 Data: <P &#156;&#238;&#247;           > 50 04 9C EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CEBA3BEB50, 16 bytes long.
 Data: <0 &#156;&#238;&#247;           > 30 04 9C EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CEBA3BF320, 16 bytes long.
 Data: <&#224; &#156;&#238;&#247;           > E0 02 9C EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CEBA3BEEC0, 16 bytes long.
 Data: <  &#156;&#238;&#247;           > 10 04 9C EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CEBA3BEC40, 16 bytes long.
 Data: <p &#156;&#238;&#247;           > 70 04 9C EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001CEBA3BEDD0, 16 bytes long.
 Data: < &#192;&#154;&#238;&#247;           > 18 C0 9A EE F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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