Task 38632103

Name PTP1B_A04_A18_r0_1-QUICO_ATM_OpenFF23_NAGL_PTP1B-4-6-RND6153_0
Workunit 31581069
Created 26 Apr 2026, 7:28:00 UTC
Sent 26 Apr 2026, 7:28:04 UTC
Report deadline 1 May 2026, 7:28:04 UTC
Received 26 Apr 2026, 18:01:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 156955
Run time 5 hours 15 min 17 sec
CPU time 4 hours 58 min 44 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,244.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 633.81 MB
Peak swap size 8.38 GB
Peak disk usage 4.05 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
14:47:36 (4380): wrapper (7.9.26016): starting
14:47:36 (4380): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A18_0.pdb
QB_A04_A18_0.xml
QB_A04_A18.inpcrd
QB_A04_A18_input.yaml
QB_A04_A18.pdb
QB_A04_A18.prmtop
QB_A04_A18_sys.xml
run.bat
run.sh
14:47:38 (4380): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:47:38 (4380): 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 'D:\Boinc_data\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 'D:\Boinc_data\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
20:00:53 (4380): C:/Windows/system32/cmd.exe exited; CPU time 17924.031250
20:00:53 (4380): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 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: 395491273 bytes.
Dumping objects ->
{3835307} normal block at 0x0000023BFBA484F0, 48 bytes long.
 Data: <PATH=D:\Boinc_da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835296} normal block at 0x0000023BFD7A6420, 32 bytes long.
 Data: <HOME=D:\Boinc_da> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835285} normal block at 0x0000023BFD7A63C0, 32 bytes long.
 Data: <TMP=D:\Boinc_dat> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 74 
{3835274} normal block at 0x0000023BFD7A68A0, 32 bytes long.
 Data: <TEMP=D:\Boinc_da> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835263} normal block at 0x0000023BFD7A6C00, 32 bytes long.
 Data: <TMPDIR=D:\Boinc_> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5F 
{3835232} normal block at 0x0000023BFBA48480, 48 bytes long.
 Data: <PATH=D:\Boinc_da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835221} normal block at 0x0000023BFD76F470, 102 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) : {3835218} normal block at 0x0000023BFBA188F0, 8 bytes long.
 Data: <  G&#253;;   > 00 00 47 FD 3B 02 00 00 
{3834570} normal block at 0x0000023BFD76F890, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000023BFBA18710, 8 bytes long.
 Data: <0&#205;f&#253;;   > 30 CD 66 FD 3B 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000023BFBA23350, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023BFBA24290, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000023BFBA24E30, 16 bytes long.
 Data: <xV &#251;;           > 78 56 A2 FB 3B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023BFBA24B60, 16 bytes long.
 Data: <PV &#251;;           > 50 56 A2 FB 3B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023BFBA1D2D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000023BFBA24980, 16 bytes long.
 Data: <(V &#251;;           > 28 56 A2 FB 3B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023BFBA246B0, 16 bytes long.
 Data: < V &#251;;           > 00 56 A2 FB 3B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023BFBA25240, 16 bytes long.
 Data: <&#216;U &#251;;           > D8 55 A2 FB 3B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023BFBA24930, 16 bytes long.
 Data: <&#176;U &#251;;           > B0 55 A2 FB 3B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023BFBA1F6D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000023BFBA24390, 16 bytes long.
 Data: <(B &#251;;           > 28 42 A2 FB 3B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023BFBA1DD50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000023BFBA24B10, 16 bytes long.
 Data: < B &#251;;           > 00 42 A2 FB 3B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023BFBA24660, 16 bytes long.
 Data: <&#216;A &#251;;           > D8 41 A2 FB 3B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023BFBA247F0, 16 bytes long.
 Data: <&#176;A &#251;;           > B0 41 A2 FB 3B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023BFBA24BB0, 16 bytes long.
 Data: < A &#251;;           > 88 41 A2 FB 3B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023BFBA250B0, 16 bytes long.
 Data: <`A &#251;;           > 60 41 A2 FB 3B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023BFBA24570, 16 bytes long.
 Data: <8A &#251;;           > 38 41 A2 FB 3B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023BFBA1D870, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000023BFBA252E0, 16 bytes long.
 Data: < A &#251;;           > 10 41 A2 FB 3B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023BFBA24110, 320 bytes long.
 Data: <&#224;R &#251;;   p&#216; &#251;;   > E0 52 A2 FB 3B 02 00 00 70 D8 A1 FB 3B 02 00 00 
{274} normal block at 0x0000023BFBA24890, 16 bytes long.
 Data: < U &#251;;           > 90 55 A2 FB 3B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023BFBA24AC0, 16 bytes long.
 Data: <hU &#251;;           > 68 55 A2 FB 3B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023BFBA1D8D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000023BFBA251F0, 16 bytes long.
 Data: <@U &#251;;           > 40 55 A2 FB 3B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023BFBA1D5D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000023BFBA245C0, 16 bytes long.
 Data: < T &#251;;           > 88 54 A2 FB 3B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023BFBA25150, 16 bytes long.
 Data: <`T &#251;;           > 60 54 A2 FB 3B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023BFBA25100, 16 bytes long.
 Data: <8T &#251;;           > 38 54 A2 FB 3B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023BFBA24520, 16 bytes long.
 Data: < T &#251;;           > 10 54 A2 FB 3B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023BFBA248E0, 16 bytes long.
 Data: <&#232;S &#251;;           > E8 53 A2 FB 3B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023BFBA24CF0, 16 bytes long.
 Data: <&#192;S &#251;;           > C0 53 A2 FB 3B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023BFBA24CA0, 16 bytes long.
 Data: <P&#243; &#251;;           > 50 F3 A1 FB 3B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023BFBA1F350, 40 bytes long.
 Data: <&#160;L &#251;;    &#132;&#164;&#251;;   > A0 4C A2 FB 3B 02 00 00 80 84 A4 FB 3B 02 00 00 
{260} normal block at 0x0000023BFBA24610, 16 bytes long.
 Data: <&#160;S &#251;;           > A0 53 A2 FB 3B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023BFBA24ED0, 16 bytes long.
 Data: <xS &#251;;           > 78 53 A2 FB 3B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023BFBA1DCF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000023BFBA244D0, 16 bytes long.
 Data: <PS &#251;;           > 50 53 A2 FB 3B 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000023BFBA25350, 992 bytes long.
 Data: <&#208;D &#251;;   &#240;&#220; &#251;;   > D0 44 A2 FB 3B 02 00 00 F0 DC A1 FB 3B 02 00 00 
{92} normal block at 0x0000023BFBA1D3F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000023BFBA18DF0, 16 bytes long.
 Data: <p&#242; &#251;;           > 70 F2 A1 FB 3B 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000023BFBA1F270, 40 bytes long.
 Data: <&#240;&#141; &#251;;   &#240;&#211; &#251;;   > F0 8D A1 FB 3B 02 00 00 F0 D3 A1 FB 3B 02 00 00 
{69} normal block at 0x0000023BFBA18F80, 16 bytes long.
 Data: < &#234;&#229;h&#246;           > 80 EA E5 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023BFBA18B70, 16 bytes long.
 Data: <@&#233;&#229;h&#246;           > 40 E9 E5 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023BFBA18B20, 16 bytes long.
 Data: <&#248;W&#226;h&#246;           > F8 57 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023BFBA18AD0, 16 bytes long.
 Data: <&#216;W&#226;h&#246;           > D8 57 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023BFBA19070, 16 bytes long.
 Data: <P &#226;h&#246;           > 50 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023BFBA18A80, 16 bytes long.
 Data: <0 &#226;h&#246;           > 30 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023BFBA184E0, 16 bytes long.
 Data: <&#224; &#226;h&#246;           > E0 02 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023BFBA190C0, 16 bytes long.
 Data: <  &#226;h&#246;           > 10 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023BFBA19390, 16 bytes long.
 Data: <p &#226;h&#246;           > 70 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023BFBA18BC0, 16 bytes long.
 Data: < &#192;&#224;h&#246;           > 18 C0 E0 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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