Task 38628652

Name PTP1B_A11_A21_r0_3-QUICO_ATM_OpenFF23_NAGL_PTP1B-2-6-RND4394_0
Workunit 31578263
Created 24 Apr 2026, 20:40:15 UTC
Sent 24 Apr 2026, 20:40:19 UTC
Report deadline 29 Apr 2026, 20:40:19 UTC
Received 25 Apr 2026, 7:00:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 621335
Run time 4 hours 38 min 13 sec
CPU time 4 hours 38 min 13 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,980.67 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 600.25 MB
Peak swap size 6.76 GB
Peak disk usage 3.00 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:23:24 (41192): wrapper (7.9.26016): starting
12:23:24 (41192): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A21_0.pdb
QB_A11_A21_0.xml
QB_A11_A21.inpcrd
QB_A11_A21_input.yaml
QB_A11_A21.pdb
QB_A11_A21.prmtop
QB_A11_A21_sys.xml
run.bat
run.sh
12:23:25 (41192): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:23:25 (41192): 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
16:58:53 (41192): C:/Windows/system32/cmd.exe exited; CPU time 16693.546875
16:58:53 (41192): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 314994461 bytes.
Dumping objects ->
{3835740} normal block at 0x00000236CB1AC4F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835729} normal block at 0x00000236CB1ABAE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835718} normal block at 0x00000236CB1ABA00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835707} normal block at 0x00000236CB1AC3A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835696} normal block at 0x00000236CB1ABFB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835665} normal block at 0x00000236CCE99D20, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835654} normal block at 0x00000236CB172C70, 255 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) : {3835651} normal block at 0x00000236CB17FCA0, 8 bytes long.
 Data: <  &#191;&#204;6   > 00 00 BF CC 36 02 00 00 
{3834832} normal block at 0x00000236CB172B30, 255 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833985} normal block at 0x00000236CB17FBB0, 8 bytes long.
 Data: < &#138;&#242;&#204;6   > 90 8A F2 CC 36 02 00 00 
..\zip\boinc_zip.cpp(122) : {324} normal block at 0x00000236CB1728B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x00000236CB173CF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{308} normal block at 0x00000236CB188430, 16 bytes long.
 Data: <&#168;&#147; &#203;6           > A8 93 18 CB 36 02 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x00000236CB188AC0, 16 bytes long.
 Data: < &#147; &#203;6           > 80 93 18 CB 36 02 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x00000236CB181BF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{305} normal block at 0x00000236CB188CF0, 16 bytes long.
 Data: <X&#147; &#203;6           > 58 93 18 CB 36 02 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x00000236CB1889D0, 16 bytes long.
 Data: <0&#147; &#203;6           > 30 93 18 CB 36 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x00000236CB188980, 16 bytes long.
 Data: < &#147; &#203;6           > 08 93 18 CB 36 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x00000236CB188890, 16 bytes long.
 Data: <&#224;&#146; &#203;6           > E0 92 18 CB 36 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000236CB183060, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{300} normal block at 0x00000236CB1887F0, 16 bytes long.
 Data: <   &#203;6           > 18 14 17 CB 36 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000236CB181DD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{298} normal block at 0x00000236CB189010, 16 bytes long.
 Data: <&#240;  &#203;6           > F0 13 17 CB 36 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000236CB188FC0, 16 bytes long.
 Data: <&#200;  &#203;6           > C8 13 17 CB 36 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000236CB188750, 16 bytes long.
 Data: <&#160;  &#203;6           > A0 13 17 CB 36 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000236CB188160, 16 bytes long.
 Data: <x  &#203;6           > 78 13 17 CB 36 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000236CB188700, 16 bytes long.
 Data: <P  &#203;6           > 50 13 17 CB 36 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000236CB1880C0, 16 bytes long.
 Data: <(  &#203;6           > 28 13 17 CB 36 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000236CB1822B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{290} normal block at 0x00000236CB188110, 16 bytes long.
 Data: <   &#203;6           > 00 13 17 CB 36 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000236CB171300, 320 bytes long.
 Data: <   &#203;6   &#176;" &#203;6   > 10 81 18 CB 36 02 00 00 B0 22 18 CB 36 02 00 00 
{288} normal block at 0x00000236CB188C00, 16 bytes long.
 Data: <&#192;&#146; &#203;6           > C0 92 18 CB 36 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000236CB1886B0, 16 bytes long.
 Data: < &#146; &#203;6           > 98 92 18 CB 36 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000236CB181D70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{285} normal block at 0x00000236CB188CA0, 16 bytes long.
 Data: <p&#146; &#203;6           > 70 92 18 CB 36 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000236CB181E90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{283} normal block at 0x00000236CB188ED0, 16 bytes long.
 Data: <&#184;&#145; &#203;6           > B8 91 18 CB 36 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000236CB188BB0, 16 bytes long.
 Data: < &#145; &#203;6           > 90 91 18 CB 36 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000236CB188C50, 16 bytes long.
 Data: <h&#145; &#203;6           > 68 91 18 CB 36 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000236CB188570, 16 bytes long.
 Data: <@&#145; &#203;6           > 40 91 18 CB 36 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000236CB188B60, 16 bytes long.
 Data: < &#145; &#203;6           > 18 91 18 CB 36 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000236CB188520, 16 bytes long.
 Data: <&#240;  &#203;6           > F0 90 18 CB 36 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000236CB188B10, 16 bytes long.
 Data: <&#160;. &#203;6           > A0 2E 18 CB 36 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000236CB182EA0, 40 bytes long.
 Data: < &#139; &#203;6     &#233;&#204;6   > 10 8B 18 CB 36 02 00 00 20 9D E9 CC 36 02 00 00 
{274} normal block at 0x00000236CB1888E0, 16 bytes long.
 Data: <&#208;  &#203;6           > D0 90 18 CB 36 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000236CB188660, 16 bytes long.
 Data: <&#168;  &#203;6           > A8 90 18 CB 36 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000236CB181E30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{271} normal block at 0x00000236CB188A70, 16 bytes long.
 Data: <   &#203;6           > 80 90 18 CB 36 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000236CB189080, 992 bytes long.
 Data: <p&#138; &#203;6   0  &#203;6   > 70 8A 18 CB 36 02 00 00 30 1E 18 CB 36 02 00 00 
{106} normal block at 0x00000236CB181A10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{105} normal block at 0x00000236CB17FC00, 16 bytes long.
 Data: < / &#203;6           > 80 2F 18 CB 36 02 00 00 00 00 00 00 00 00 00 00 
{104} normal block at 0x00000236CB182F80, 40 bytes long.
 Data: < &#252; &#203;6      &#203;6   > 00 FC 17 CB 36 02 00 00 10 1A 18 CB 36 02 00 00 
{83} normal block at 0x00000236CB180060, 16 bytes long.
 Data: < &#234;&#173;&#137;&#246;           > 80 EA AD 89 F6 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x00000236CB180240, 16 bytes long.
 Data: <@&#233;&#173;&#137;&#246;           > 40 E9 AD 89 F6 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x00000236CB17F610, 16 bytes long.
 Data: <&#248;W&#170;&#137;&#246;           > F8 57 AA 89 F6 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x00000236CB180010, 16 bytes long.
 Data: <&#216;W&#170;&#137;&#246;           > D8 57 AA 89 F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x00000236CB180100, 16 bytes long.
 Data: <P &#170;&#137;&#246;           > 50 04 AA 89 F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x00000236CB17FB10, 16 bytes long.
 Data: <0 &#170;&#137;&#246;           > 30 04 AA 89 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x00000236CB17FAC0, 16 bytes long.
 Data: <&#224; &#170;&#137;&#246;           > E0 02 AA 89 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x00000236CB17FED0, 16 bytes long.
 Data: <  &#170;&#137;&#246;           > 10 04 AA 89 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x00000236CB17FA20, 16 bytes long.
 Data: <p &#170;&#137;&#246;           > 70 04 AA 89 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000236CB17FA70, 16 bytes long.
 Data: < &#192;&#168;&#137;&#246;           > 18 C0 A8 89 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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