Task 38627993

Name PTP1B_A09_A07_r0_5-QUICO_ATM_OpenFF23_NAGL_PTP1B-3-6-RND2119_1
Workunit 31577720
Created 24 Apr 2026, 14:58:03 UTC
Sent 24 Apr 2026, 14:58:11 UTC
Report deadline 29 Apr 2026, 14:58:11 UTC
Received 24 Apr 2026, 21:41:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 464557
Run time 3 hours 19 min 51 sec
CPU time 3 hours 19 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 10,075.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 509.30 MB
Peak swap size 3.55 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:21:21 (8096): wrapper (7.9.26016): starting
20:21:21 (8096): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A07_0.pdb
QB_A09_A07_0.xml
QB_A09_A07.inpcrd
QB_A09_A07_input.yaml
QB_A09_A07.pdb
QB_A09_A07.prmtop
QB_A09_A07_sys.xml
run.bat
run.sh
20:21:22 (8096): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:21:22 (8096): 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:\BOINC\ProgramData\slots\1\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:\BOINC\ProgramData\slots\1\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
23:40:10 (8096): C:/Windows/system32/cmd.exe exited; CPU time 11988.687500
23:40:10 (8096): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 142350557 bytes.
Dumping objects ->
{3835241} normal block at 0x0000026A3E821970, 48 bytes long.
 Data: <PATH=C:\BOINC\Pr> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835230} normal block at 0x0000026A3E821270, 48 bytes long.
 Data: <HOME=C:\BOINC\Pr> 48 4F 4D 45 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835219} normal block at 0x0000026A3E820F60, 48 bytes long.
 Data: <TMP=C:\BOINC\Pro> 54 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 6F 
{3835208} normal block at 0x0000026A3E820BE0, 48 bytes long.
 Data: <TEMP=C:\BOINC\Pr> 54 45 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835197} normal block at 0x0000026A3E821580, 48 bytes long.
 Data: <TMPDIR=C:\BOINC\> 54 4D 50 44 49 52 3D 43 3A 5C 42 4F 49 4E 43 5C 
{3835166} normal block at 0x0000026A3E8DDBE0, 64 bytes long.
 Data: <PATH=C:\BOINC\Pr> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835155} normal block at 0x0000026A3E8B3620, 160 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) : {3835152} normal block at 0x0000026A3CD99220, 8 bytes long.
 Data: <  &#164;>j   > 00 00 A4 3E 6A 02 00 00 
{3834548} normal block at 0x0000026A3E8B31C0, 160 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 0x0000026A3CD99180, 8 bytes long.
 Data: <&#240;&#166;&#134;>j   > F0 A6 86 3E 6A 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000026A3CDA3530, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000026A3CD86300, 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 0x0000026A3CDA4930, 16 bytes long.
 Data: <(V&#218;<j           > 28 56 DA 3C 6A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026A3CDA4CF0, 16 bytes long.
 Data: < V&#218;<j           > 00 56 DA 3C 6A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000026A3CD9E1E0, 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 0x0000026A3CDA4A20, 16 bytes long.
 Data: <&#216;U&#218;<j           > D8 55 DA 3C 6A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026A3CDA4E80, 16 bytes long.
 Data: <&#176;U&#218;<j           > B0 55 DA 3C 6A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000026A3CDA4890, 16 bytes long.
 Data: < U&#218;<j           > 88 55 DA 3C 6A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026A3CDA51A0, 16 bytes long.
 Data: <`U&#218;<j           > 60 55 DA 3C 6A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026A3CD9F7D0, 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 0x0000026A3CDA44D0, 16 bytes long.
 Data: < b&#216;<j           > 98 62 D8 3C 6A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026A3CD9D520, 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 0x0000026A3CDA43E0, 16 bytes long.
 Data: <pb&#216;<j           > 70 62 D8 3C 6A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026A3CDA4CA0, 16 bytes long.
 Data: <Hb&#216;<j           > 48 62 D8 3C 6A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000026A3CDA5150, 16 bytes long.
 Data: < b&#216;<j           > 20 62 D8 3C 6A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026A3CDA47F0, 16 bytes long.
 Data: <&#248;a&#216;<j           > F8 61 D8 3C 6A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000026A3CDA4390, 16 bytes long.
 Data: <&#208;a&#216;<j           > D0 61 D8 3C 6A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026A3CDA5290, 16 bytes long.
 Data: <&#168;a&#216;<j           > A8 61 D8 3C 6A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000026A3CD9D640, 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 0x0000026A3CDA4570, 16 bytes long.
 Data: < a&#216;<j           > 80 61 D8 3C 6A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026A3CD86180, 320 bytes long.
 Data: <pE&#218;<j   @&#214;&#217;<j   > 70 45 DA 3C 6A 02 00 00 40 D6 D9 3C 6A 02 00 00 
{271} normal block at 0x0000026A3CDA4E30, 16 bytes long.
 Data: <@U&#218;<j           > 40 55 DA 3C 6A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026A3CDA4FC0, 16 bytes long.
 Data: < U&#218;<j           > 18 55 DA 3C 6A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026A3CD9D4C0, 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 0x0000026A3CDA4610, 16 bytes long.
 Data: <&#240;T&#218;<j           > F0 54 DA 3C 6A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026A3CD9D3A0, 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 0x0000026A3CDA4C50, 16 bytes long.
 Data: <8T&#218;<j           > 38 54 DA 3C 6A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026A3CDA4C00, 16 bytes long.
 Data: < T&#218;<j           > 10 54 DA 3C 6A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026A3CDA5100, 16 bytes long.
 Data: <&#232;S&#218;<j           > E8 53 DA 3C 6A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000026A3CDA5010, 16 bytes long.
 Data: <&#192;S&#218;<j           > C0 53 DA 3C 6A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026A3CDA4700, 16 bytes long.
 Data: < S&#218;<j           > 98 53 DA 3C 6A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026A3CDA5240, 16 bytes long.
 Data: <pS&#218;<j           > 70 53 DA 3C 6A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000026A3CDA4BB0, 16 bytes long.
 Data: <`&#247;&#217;<j           > 60 F7 D9 3C 6A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000026A3CD9F760, 40 bytes long.
 Data: <&#176;K&#218;<j   &#224;&#219; >j   > B0 4B DA 3C 6A 02 00 00 E0 DB 8D 3E 6A 02 00 00 
{257} normal block at 0x0000026A3CDA4840, 16 bytes long.
 Data: <PS&#218;<j           > 50 53 DA 3C 6A 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000026A3CDA48E0, 16 bytes long.
 Data: <(S&#218;<j           > 28 53 DA 3C 6A 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000026A3CD9E060, 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 0x0000026A3CDA4520, 16 bytes long.
 Data: < S&#218;<j           > 00 53 DA 3C 6A 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000026A3CDA5300, 992 bytes long.
 Data: < E&#218;<j   `&#224;&#217;<j   > 20 45 DA 3C 6A 02 00 00 60 E0 D9 3C 6A 02 00 00 
{89} normal block at 0x0000026A3CD9D400, 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 0x0000026A3CD98B40, 16 bytes long.
 Data: < &#249;&#217;<j           > 20 F9 D9 3C 6A 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000026A3CD9F920, 40 bytes long.
 Data: <@&#139;&#217;<j    &#212;&#217;<j   > 40 8B D9 3C 6A 02 00 00 00 D4 D9 3C 6A 02 00 00 
{66} normal block at 0x0000026A3CD989B0, 16 bytes long.
 Data: < &#234;&#180;&#158;&#247;           > 80 EA B4 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026A3CD98FA0, 16 bytes long.
 Data: <@&#233;&#180;&#158;&#247;           > 40 E9 B4 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000026A3CD98D20, 16 bytes long.
 Data: <&#248;W&#177;&#158;&#247;           > F8 57 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000026A3CD987D0, 16 bytes long.
 Data: <&#216;W&#177;&#158;&#247;           > D8 57 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000026A3CD98F50, 16 bytes long.
 Data: <P &#177;&#158;&#247;           > 50 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000026A3CD98C30, 16 bytes long.
 Data: <0 &#177;&#158;&#247;           > 30 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000026A3CD99130, 16 bytes long.
 Data: <&#224; &#177;&#158;&#247;           > E0 02 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000026A3CD98780, 16 bytes long.
 Data: <  &#177;&#158;&#247;           > 10 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000026A3CD98820, 16 bytes long.
 Data: <p &#177;&#158;&#247;           > 70 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000026A3CD991D0, 16 bytes long.
 Data: < &#192;&#175;&#158;&#247;           > 18 C0 AF 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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