Task 38625693

Name PTP1B_A19_A07_r0_2-QUICO_ATM_OpenFF23_NAGL_PTP1B-2-6-RND4403_0
Workunit 31575855
Created 23 Apr 2026, 22:46:31 UTC
Sent 23 Apr 2026, 22:46:37 UTC
Report deadline 28 Apr 2026, 22:46:37 UTC
Received 24 Apr 2026, 10:25:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629236
Run time 9 hours 50 min 29 sec
CPU time 9 hours 50 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 13,388.09 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 537.65 MB
Peak swap size 5.11 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
02:12:44 (30460): wrapper (7.9.26016): starting
02:12:44 (30460): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A07_0.pdb
QB_A19_A07_0.xml
QB_A19_A07.inpcrd
QB_A19_A07_input.yaml
QB_A19_A07.pdb
QB_A19_A07.prmtop
QB_A19_A07_sys.xml
run.bat
run.sh
02:12:46 (30460): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:12:46 (30460): 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\9\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\9\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
12:23:41 (30460): C:/Windows/system32/cmd.exe exited; CPU time 35429.156250
12:23:41 (30460): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 614249218 bytes.
Dumping objects ->
{3835279} normal block at 0x00000167154F09B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835268} normal block at 0x00000167154F0A90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835257} normal block at 0x00000167154F1270, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835246} normal block at 0x00000167154F0DA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x00000167154F1200, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835204} normal block at 0x000001671559CA50, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x0000016715641A70, 85 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) : {3835190} normal block at 0x00000167139F6FF0, 8 bytes long.
 Data: <  8 g   > 00 00 38 15 67 01 00 00 
{3834561} normal block at 0x00000167156421F0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x00000167139F65A0, 8 bytes long.
 Data: <&#176;ZR g   > B0 5A 52 15 67 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000016713A02550, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000167139EB0D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x0000016713A038B0, 16 bytes long.
 Data: <&#248;G&#160; g           > F8 47 A0 13 67 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000016713A04210, 16 bytes long.
 Data: <&#208;G&#160; g           > D0 47 A0 13 67 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000167139FCB70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x0000016713A04030, 16 bytes long.
 Data: <&#168;G&#160; g           > A8 47 A0 13 67 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000016713A034F0, 16 bytes long.
 Data: < G&#160; g           > 80 47 A0 13 67 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000016713A03720, 16 bytes long.
 Data: <XG&#160; g           > 58 47 A0 13 67 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000016713A03BD0, 16 bytes long.
 Data: <0G&#160; g           > 30 47 A0 13 67 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000167139FB5D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x0000016713A03860, 16 bytes long.
 Data: < ]&#158; g           > 98 5D 9E 13 67 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000167139FCB10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x0000016713A04170, 16 bytes long.
 Data: <p]&#158; g           > 70 5D 9E 13 67 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000016713A03B80, 16 bytes long.
 Data: <H]&#158; g           > 48 5D 9E 13 67 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000016713A041C0, 16 bytes long.
 Data: < ]&#158; g           > 20 5D 9E 13 67 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000016713A03810, 16 bytes long.
 Data: <&#248;\&#158; g           > F8 5C 9E 13 67 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000016713A03CC0, 16 bytes long.
 Data: <&#208;\&#158; g           > D0 5C 9E 13 67 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000016713A042B0, 16 bytes long.
 Data: <&#168;\&#158; g           > A8 5C 9E 13 67 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000167139FD770, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x0000016713A035E0, 16 bytes long.
 Data: < \&#158; g           > 80 5C 9E 13 67 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000167139E5C80, 320 bytes long.
 Data: <&#224;5&#160; g   p&#215;&#159; g   > E0 35 A0 13 67 01 00 00 70 D7 9F 13 67 01 00 00 
{271} normal block at 0x0000016713A03A40, 16 bytes long.
 Data: < G&#160; g           > 10 47 A0 13 67 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000016713A03AE0, 16 bytes long.
 Data: <&#232;F&#160; g           > E8 46 A0 13 67 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000167139FD6B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x0000016713A034A0, 16 bytes long.
 Data: <&#192;F&#160; g           > C0 46 A0 13 67 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000167139FD710, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x0000016713A040D0, 16 bytes long.
 Data: < F&#160; g           > 08 46 A0 13 67 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000016713A037C0, 16 bytes long.
 Data: <&#224;E&#160; g           > E0 45 A0 13 67 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000016713A03D60, 16 bytes long.
 Data: <&#184;E&#160; g           > B8 45 A0 13 67 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000016713A03FE0, 16 bytes long.
 Data: < E&#160; g           > 90 45 A0 13 67 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000016713A033B0, 16 bytes long.
 Data: <hE&#160; g           > 68 45 A0 13 67 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000016713A036D0, 16 bytes long.
 Data: <@E&#160; g           > 40 45 A0 13 67 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000016713A03360, 16 bytes long.
 Data: < &#184;&#159; g           > 00 B8 9F 13 67 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000167139FB800, 40 bytes long.
 Data: <`3&#160; g   P&#202;Y g   > 60 33 A0 13 67 01 00 00 50 CA 59 15 67 01 00 00 
{257} normal block at 0x0000016713A03B30, 16 bytes long.
 Data: < E&#160; g           > 20 45 A0 13 67 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000016713A03A90, 16 bytes long.
 Data: <&#248;D&#160; g           > F8 44 A0 13 67 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000167139FD650, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x0000016713A04120, 16 bytes long.
 Data: <&#208;D&#160; g           > D0 44 A0 13 67 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000016713A044D0, 992 bytes long.
 Data: < A&#160; g   P&#214;&#159; g   > 20 41 A0 13 67 01 00 00 50 D6 9F 13 67 01 00 00 
{89} normal block at 0x00000167139FD5F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x00000167139F73B0, 16 bytes long.
 Data: <&#240;&#180;&#159; g           > F0 B4 9F 13 67 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x00000167139FB4F0, 40 bytes long.
 Data: <&#176;s&#159; g   &#240;&#213;&#159; g   > B0 73 9F 13 67 01 00 00 F0 D5 9F 13 67 01 00 00 
{66} normal block at 0x00000167139F6DC0, 16 bytes long.
 Data: < &#234; &#232;&#246;           > 80 EA 16 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000167139F6D70, 16 bytes long.
 Data: <@&#233; &#232;&#246;           > 40 E9 16 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000167139F6F50, 16 bytes long.
 Data: <&#248;W &#232;&#246;           > F8 57 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000167139F6D20, 16 bytes long.
 Data: <&#216;W &#232;&#246;           > D8 57 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000167139F6640, 16 bytes long.
 Data: <P  &#232;&#246;           > 50 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000167139F7310, 16 bytes long.
 Data: <0  &#232;&#246;           > 30 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000167139F65F0, 16 bytes long.
 Data: <&#224;  &#232;&#246;           > E0 02 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000167139F6C30, 16 bytes long.
 Data: <   &#232;&#246;           > 10 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000167139F6BE0, 16 bytes long.
 Data: <p  &#232;&#246;           > 70 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000167139F7220, 16 bytes long.
 Data: < &#192; &#232;&#246;           > 18 C0 11 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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