Task 38625682

Name PTP1B_A20_A04_r0_4-QUICO_ATM_OpenFF23_NAGL_PTP1B-1-6-RND9955_0
Workunit 31575848
Created 23 Apr 2026, 22:34:56 UTC
Sent 23 Apr 2026, 22:35:08 UTC
Report deadline 28 Apr 2026, 22:35:08 UTC
Received 24 Apr 2026, 7:22:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642492
Run time 2 hours 33 min 50 sec
CPU time 2 hours 6 min 43 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 46,388.11 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 626.08 MB
Peak swap size 8.34 GB
Peak disk usage 3.00 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
06:49:13 (3596): wrapper (7.9.26016): starting
06:49:13 (3596): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A04_0.pdb
QB_A20_A04_0.xml
QB_A20_A04.inpcrd
QB_A20_A04_input.yaml
QB_A20_A04.pdb
QB_A20_A04.prmtop
QB_A20_A04_sys.xml
run.bat
run.sh
06:49:14 (3596): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:49:14 (3596): 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\6\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\6\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
09:22:30 (3596): C:/Windows/system32/cmd.exe exited; CPU time 7603.140625
09:22:30 (3596): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 135397185 bytes.
Dumping objects ->
{3835298} normal block at 0x00000191373DFFA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x00000191355E5460, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x00000191355E5310, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835265} normal block at 0x00000191355E53F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x00000191355E5380, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835223} normal block at 0x0000019137458270, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x00000191355D0570, 235 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) : {3835209} normal block at 0x00000191355DE240, 8 bytes long.
 Data: <  &#168;5&#145;   > 00 00 A8 35 91 01 00 00 
{3834587} normal block at 0x00000191374B54D0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x00000191355DDD90, 8 bytes long.
 Data: <p&#241;=7&#145;   > 70 F1 3D 37 91 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000191355D0C00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000191355D1B60, 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 0x00000191355E5D70, 16 bytes long.
 Data: <8m^5&#145;           > 38 6D 5E 35 91 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000191355E60E0, 16 bytes long.
 Data: < m^5&#145;           > 10 6D 5E 35 91 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000191355E10A0, 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 0x00000191355E5FF0, 16 bytes long.
 Data: <&#232;l^5&#145;           > E8 6C 5E 35 91 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000191355E5D20, 16 bytes long.
 Data: <&#192;l^5&#145;           > C0 6C 5E 35 91 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000191355E5EB0, 16 bytes long.
 Data: < l^5&#145;           > 98 6C 5E 35 91 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000191355E5A50, 16 bytes long.
 Data: <pl^5&#145;           > 70 6C 5E 35 91 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000191355E54D0, 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 0x00000191355E6220, 16 bytes long.
 Data: < 	]5&#145;           > 88 09 5D 35 91 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000191355E1340, 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 0x00000191355E5B90, 16 bytes long.
 Data: <`	]5&#145;           > 60 09 5D 35 91 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000191355E5BE0, 16 bytes long.
 Data: <8	]5&#145;           > 38 09 5D 35 91 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000191355E5CD0, 16 bytes long.
 Data: < 	]5&#145;           > 10 09 5D 35 91 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000191355E6860, 16 bytes long.
 Data: <&#232; ]5&#145;           > E8 08 5D 35 91 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000191355E6810, 16 bytes long.
 Data: <&#192; ]5&#145;           > C0 08 5D 35 91 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000191355E5F50, 16 bytes long.
 Data: <  ]5&#145;           > 98 08 5D 35 91 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000191355E16A0, 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 0x00000191355E6090, 16 bytes long.
 Data: <p ]5&#145;           > 70 08 5D 35 91 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000191355D0870, 320 bytes long.
 Data: < `^5&#145;   &#160; ^5&#145;   > 90 60 5E 35 91 01 00 00 A0 16 5E 35 91 01 00 00 
{275} normal block at 0x00000191355E61D0, 16 bytes long.
 Data: <Pl^5&#145;           > 50 6C 5E 35 91 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000191355E5FA0, 16 bytes long.
 Data: <(l^5&#145;           > 28 6C 5E 35 91 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000191355E1AC0, 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 0x00000191355E6180, 16 bytes long.
 Data: < l^5&#145;           > 00 6C 5E 35 91 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000191355E1A60, 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 0x00000191355E5C80, 16 bytes long.
 Data: <Hk^5&#145;           > 48 6B 5E 35 91 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000191355E6720, 16 bytes long.
 Data: < k^5&#145;           > 20 6B 5E 35 91 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000191355E6270, 16 bytes long.
 Data: <&#248;j^5&#145;           > F8 6A 5E 35 91 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000191355E69A0, 16 bytes long.
 Data: <&#208;j^5&#145;           > D0 6A 5E 35 91 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000191355E67C0, 16 bytes long.
 Data: <&#168;j^5&#145;           > A8 6A 5E 35 91 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000191355E6540, 16 bytes long.
 Data: < j^5&#145;           > 80 6A 5E 35 91 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000191355E5E60, 16 bytes long.
 Data: < P^5&#145;           > 00 50 5E 35 91 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000191355E5000, 40 bytes long.
 Data: <`^^5&#145;   p&#130;E7&#145;   > 60 5E 5E 35 91 01 00 00 70 82 45 37 91 01 00 00 
{261} normal block at 0x00000191355E6040, 16 bytes long.
 Data: <`j^5&#145;           > 60 6A 5E 35 91 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000191355E6950, 16 bytes long.
 Data: <8j^5&#145;           > 38 6A 5E 35 91 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000191355E1C40, 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 0x00000191355E5F00, 16 bytes long.
 Data: < j^5&#145;           > 10 6A 5E 35 91 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000191355E6A10, 992 bytes long.
 Data: < _^5&#145;   @ ^5&#145;   > 00 5F 5E 35 91 01 00 00 40 1C 5E 35 91 01 00 00 
{93} normal block at 0x00000191355E17C0, 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 0x00000191355DD700, 16 bytes long.
 Data: <P&#200;\5&#145;           > 50 C8 5C 35 91 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000191355CC850, 40 bytes long.
 Data: < &#215;]5&#145;   &#192; ^5&#145;   > 00 D7 5D 35 91 01 00 00 C0 17 5E 35 91 01 00 00 
{70} normal block at 0x00000191355DD930, 16 bytes long.
 Data: < &#234;&#198;&#233;&#246;           > 80 EA C6 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000191355DDB10, 16 bytes long.
 Data: <@&#233;&#198;&#233;&#246;           > 40 E9 C6 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000191355DD340, 16 bytes long.
 Data: <&#248;W&#195;&#233;&#246;           > F8 57 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000191355DDB60, 16 bytes long.
 Data: <&#216;W&#195;&#233;&#246;           > D8 57 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000191355DD7A0, 16 bytes long.
 Data: <P &#195;&#233;&#246;           > 50 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000191355DDAC0, 16 bytes long.
 Data: <0 &#195;&#233;&#246;           > 30 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000191355DDD40, 16 bytes long.
 Data: <&#224; &#195;&#233;&#246;           > E0 02 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000191355DE1F0, 16 bytes long.
 Data: <  &#195;&#233;&#246;           > 10 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000191355DD520, 16 bytes long.
 Data: <p &#195;&#233;&#246;           > 70 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000191355DD9D0, 16 bytes long.
 Data: < &#192;&#193;&#233;&#246;           > 18 C0 C1 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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