Task 38629123

Name PTP1B_A13_A03_r0_3-QUICO_ATM_OpenFF23_NAGL_PTP1B-4-6-RND3148_1
Workunit 31578581
Created 25 Apr 2026, 1:12:30 UTC
Sent 25 Apr 2026, 1:12:32 UTC
Report deadline 30 Apr 2026, 1:12:32 UTC
Received 25 Apr 2026, 6:56:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648022
Run time 3 hours 5 min 1 sec
CPU time 3 hours 4 min 3 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 18,991.35 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 669.79 MB
Peak swap size 9.83 GB
Peak disk usage 3.00 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:51:48 (44100): wrapper (7.9.26016): starting
06:51:48 (44100): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A03_0.pdb
QB_A13_A03_0.xml
QB_A13_A03.inpcrd
QB_A13_A03_input.yaml
QB_A13_A03.pdb
QB_A13_A03.prmtop
QB_A13_A03_sys.xml
run.bat
run.sh
06:51:49 (44100): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:51:49 (44100): 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\4\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\4\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
09:56:27 (44100): C:/Windows/system32/cmd.exe exited; CPU time 11043.453125
09:56:27 (44100): 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: 254882545 bytes.
Dumping objects ->
{3835486} normal block at 0x00000296E018DD10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835475} normal block at 0x00000296DE4059E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835464} normal block at 0x00000296DE405970, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835453} normal block at 0x00000296DE405740, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835442} normal block at 0x00000296DE4056D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835411} normal block at 0x00000296E01DA140, 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) : {3835398} normal block at 0x00000296DE3FE480, 8 bytes long.
 Data: <  &#145;&#222;&#150;   > 00 00 91 DE 96 02 00 00 
{3833959} normal block at 0x00000296DE3FE390, 8 bytes long.
 Data: < &#229;>&#222;&#150;   > 00 E5 3E DE 96 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000296DE3F3140, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000296DE3EEF20, 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 0x00000296DE405F90, 16 bytes long.
 Data: <&#232;r@&#222;&#150;           > E8 72 40 DE 96 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000296DE405F40, 16 bytes long.
 Data: <&#192;r@&#222;&#150;           > C0 72 40 DE 96 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000296DE402820, 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 0x00000296DE406A80, 16 bytes long.
 Data: < r@&#222;&#150;           > 98 72 40 DE 96 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000296DE406CB0, 16 bytes long.
 Data: <pr@&#222;&#150;           > 70 72 40 DE 96 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000296DE406A30, 16 bytes long.
 Data: <Hr@&#222;&#150;           > 48 72 40 DE 96 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000296DE405EF0, 16 bytes long.
 Data: < r@&#222;&#150;           > 20 72 40 DE 96 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000296DE405580, 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 0x00000296DE4067B0, 16 bytes long.
 Data: < ]@&#222;&#150;           > 08 5D 40 DE 96 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000296DE402D00, 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 0x00000296DE406C60, 16 bytes long.
 Data: <&#224;\@&#222;&#150;           > E0 5C 40 DE 96 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000296DE406C10, 16 bytes long.
 Data: <&#184;\@&#222;&#150;           > B8 5C 40 DE 96 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000296DE4069E0, 16 bytes long.
 Data: < \@&#222;&#150;           > 90 5C 40 DE 96 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000296DE406760, 16 bytes long.
 Data: <h\@&#222;&#150;           > 68 5C 40 DE 96 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000296DE4061C0, 16 bytes long.
 Data: <@\@&#222;&#150;           > 40 5C 40 DE 96 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000296DE406490, 16 bytes long.
 Data: < \@&#222;&#150;           > 18 5C 40 DE 96 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000296DE402BE0, 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 0x00000296DE406440, 16 bytes long.
 Data: <&#240;[@&#222;&#150;           > F0 5B 40 DE 96 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000296DE405BF0, 320 bytes long.
 Data: <@d@&#222;&#150;   &#224;+@&#222;&#150;   > 40 64 40 DE 96 02 00 00 E0 2B 40 DE 96 02 00 00 
{275} normal block at 0x00000296DE405EA0, 16 bytes long.
 Data: < r@&#222;&#150;           > 00 72 40 DE 96 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000296DE4063F0, 16 bytes long.
 Data: <&#216;q@&#222;&#150;           > D8 71 40 DE 96 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000296DE402E80, 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 0x00000296DE405E50, 16 bytes long.
 Data: <&#176;q@&#222;&#150;           > B0 71 40 DE 96 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000296DE402400, 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 0x00000296DE4066C0, 16 bytes long.
 Data: <&#248;p@&#222;&#150;           > F8 70 40 DE 96 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000296DE406DA0, 16 bytes long.
 Data: <&#208;p@&#222;&#150;           > D0 70 40 DE 96 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000296DE4063A0, 16 bytes long.
 Data: <&#168;p@&#222;&#150;           > A8 70 40 DE 96 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000296DE406670, 16 bytes long.
 Data: < p@&#222;&#150;           > 80 70 40 DE 96 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000296DE406B70, 16 bytes long.
 Data: <Xp@&#222;&#150;           > 58 70 40 DE 96 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000296DE406990, 16 bytes long.
 Data: <0p@&#222;&#150;           > 30 70 40 DE 96 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000296DE4065D0, 16 bytes long.
 Data: < X@&#222;&#150;           > 20 58 40 DE 96 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000296DE405820, 40 bytes long.
 Data: <&#208;e@&#222;&#150;   @&#161; &#224;&#150;   > D0 65 40 DE 96 02 00 00 40 A1 1D E0 96 02 00 00 
{261} normal block at 0x00000296DE406940, 16 bytes long.
 Data: < p@&#222;&#150;           > 10 70 40 DE 96 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000296DE406D50, 16 bytes long.
 Data: <&#232;o@&#222;&#150;           > E8 6F 40 DE 96 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000296DE4032A0, 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 0x00000296DE406AD0, 16 bytes long.
 Data: <&#192;o@&#222;&#150;           > C0 6F 40 DE 96 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000296DE406FC0, 992 bytes long.
 Data: <&#208;j@&#222;&#150;   &#160;2@&#222;&#150;   > D0 6A 40 DE 96 02 00 00 A0 32 40 DE 96 02 00 00 
{93} normal block at 0x00000296DE4028E0, 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 0x00000296DE3FEE80, 16 bytes long.
 Data: <&#240;&#192;>&#222;&#150;           > F0 C0 3E DE 96 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000296DE3EC0F0, 40 bytes long.
 Data: < &#238;?&#222;&#150;   &#224;(@&#222;&#150;   > 80 EE 3F DE 96 02 00 00 E0 28 40 DE 96 02 00 00 
{70} normal block at 0x00000296DE3FE980, 16 bytes long.
 Data: < &#234; &#246;&#247;           > 80 EA 13 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000296DE3FE890, 16 bytes long.
 Data: <@&#233; &#246;&#247;           > 40 E9 13 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000296DE3FF060, 16 bytes long.
 Data: <&#248;W &#246;&#247;           > F8 57 10 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000296DE3FED40, 16 bytes long.
 Data: <&#216;W &#246;&#247;           > D8 57 10 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000296DE3FF1F0, 16 bytes long.
 Data: <P  &#246;&#247;           > 50 04 10 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000296DE3FEB60, 16 bytes long.
 Data: <0  &#246;&#247;           > 30 04 10 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000296DE3FEFC0, 16 bytes long.
 Data: <&#224;  &#246;&#247;           > E0 02 10 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000296DE3FE660, 16 bytes long.
 Data: <   &#246;&#247;           > 10 04 10 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000296DE3FE610, 16 bytes long.
 Data: <p  &#246;&#247;           > 70 04 10 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000296DE3FEED0, 16 bytes long.
 Data: < &#192; &#246;&#247;           > 18 C0 0E F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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