Task 38625945

Name PTP1B_A08_A16_r0_1-QUICO_ATM_OpenFF23_NAGL_PTP1B-2-6-RND2504_0
Workunit 31576072
Created 24 Apr 2026, 5:43:03 UTC
Sent 24 Apr 2026, 5:43:08 UTC
Report deadline 29 Apr 2026, 5:43:08 UTC
Received 24 Apr 2026, 13:14:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610949
Run time 7 hours 28 min 24 sec
CPU time 4 hours 25 min 35 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 20,322.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 600.43 MB
Peak swap size 9.75 GB
Peak disk usage 3.62 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:44:27 (46908): wrapper (7.9.26016): starting
14:44:27 (46908): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A16_0.pdb
QB_A08_A16_0.xml
QB_A08_A16.inpcrd
QB_A08_A16_input.yaml
QB_A08_A16.pdb
QB_A08_A16.prmtop
QB_A08_A16_sys.xml
run.bat
run.sh
14:44:28 (46908): Library/usr/bin/tar.exe exited; CPU time 0.031250
14:44:28 (46908): 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
22:11:55 (46908): C:/Windows/system32/cmd.exe exited; CPU time 15935.953125
22:11:55 (46908): 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: 523118755 bytes.
Dumping objects ->
{3835367} normal block at 0x0000018F56DEF140, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835356} normal block at 0x0000018F56DEED50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835345} normal block at 0x0000018F56DEF5A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835334} normal block at 0x0000018F56DEF4C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835323} normal block at 0x0000018F56DEF370, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835292} normal block at 0x0000018F5A893800, 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) : {3835279} normal block at 0x0000018F56DE7090, 8 bytes long.
 Data: <  )W    > 00 00 29 57 8F 01 00 00 
{3834065} normal block at 0x0000018F56DE6A50, 8 bytes long.
 Data: <`  V    > 60 EB EB 56 8F 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000018F56DD1500, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000018F56DD2BE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x0000018F56DEBEB0, 16 bytes long.
 Data: <&#200;&#183;&#222;V            > C8 B7 DE 56 8F 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000018F56DEC540, 16 bytes long.
 Data: < &#183;&#222;V            > A0 B7 DE 56 8F 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000018F56DE4520, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x0000018F56DEBFA0, 16 bytes long.
 Data: <x&#183;&#222;V            > 78 B7 DE 56 8F 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000018F56DEBBE0, 16 bytes long.
 Data: <P&#183;&#222;V            > 50 B7 DE 56 8F 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018F56DEBCD0, 16 bytes long.
 Data: <(&#183;&#222;V            > 28 B7 DE 56 8F 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000018F56DEC7C0, 16 bytes long.
 Data: < &#183;&#222;V            > 00 B7 DE 56 8F 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018F56DE60C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x0000018F56DEBD70, 16 bytes long.
 Data: <&#216;&#177;&#222;V            > D8 B1 DE 56 8F 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018F56DE4100, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x0000018F56DEBD20, 16 bytes long.
 Data: <&#176;&#177;&#222;V            > B0 B1 DE 56 8F 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018F56DEC450, 16 bytes long.
 Data: < &#177;&#222;V            > 88 B1 DE 56 8F 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018F56DEBE10, 16 bytes long.
 Data: <`&#177;&#222;V            > 60 B1 DE 56 8F 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018F56DEBDC0, 16 bytes long.
 Data: <8&#177;&#222;V            > 38 B1 DE 56 8F 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018F56DEC220, 16 bytes long.
 Data: < &#177;&#222;V            > 10 B1 DE 56 8F 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018F56DEC770, 16 bytes long.
 Data: < &#176;&#222;V            > E8 B0 DE 56 8F 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018F56DE3EC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x0000018F56DEC720, 16 bytes long.
 Data: <&#192;&#176;&#222;V            > C0 B0 DE 56 8F 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018F56DEB0C0, 320 bytes long.
 Data: < &#199;&#222;V    &#192;>&#222;V    > 20 C7 DE 56 8F 01 00 00 C0 3E DE 56 8F 01 00 00 
{278} normal block at 0x0000018F56DEBE60, 16 bytes long.
 Data: < &#182;&#222;V            > E0 B6 DE 56 8F 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018F56DEC4F0, 16 bytes long.
 Data: <&#184;&#182;&#222;V            > B8 B6 DE 56 8F 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018F56DE4580, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x0000018F56DEC0E0, 16 bytes long.
 Data: < &#182;&#222;V            > 90 B6 DE 56 8F 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018F56DE4160, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x0000018F56DEB960, 16 bytes long.
 Data: <&#216;&#181;&#222;V            > D8 B5 DE 56 8F 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018F56DEBF50, 16 bytes long.
 Data: <&#176;&#181;&#222;V            > B0 B5 DE 56 8F 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018F56DEBC30, 16 bytes long.
 Data: < &#181;&#222;V            > 88 B5 DE 56 8F 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018F56DE65F0, 16 bytes long.
 Data: <`&#181;&#222;V            > 60 B5 DE 56 8F 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018F56DE73B0, 16 bytes long.
 Data: <8&#181;&#222;V            > 38 B5 DE 56 8F 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018F56DE7360, 16 bytes long.
 Data: < &#181;&#222;V            > 10 B5 DE 56 8F 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018F56DE71D0, 16 bytes long.
 Data: <p_&#222;V            > 70 5F DE 56 8F 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018F56DE5F70, 40 bytes long.
 Data: <&#208;q&#222;V     8 Z    > D0 71 DE 56 8F 01 00 00 00 38 89 5A 8F 01 00 00 
{264} normal block at 0x0000018F56DE70E0, 16 bytes long.
 Data: < &#180;&#222;V            > F0 B4 DE 56 8F 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018F56DE7040, 16 bytes long.
 Data: <&#200;&#180;&#222;V            > C8 B4 DE 56 8F 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018F56DE4CA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x0000018F56DE6D20, 16 bytes long.
 Data: < &#180;&#222;V            > A0 B4 DE 56 8F 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018F56DEB4A0, 992 bytes long.
 Data: < m&#222;V     L&#222;V    > 20 6D DE 56 8F 01 00 00 A0 4C DE 56 8F 01 00 00 
{96} normal block at 0x0000018F56DE3F80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x0000018F56DE65A0, 16 bytes long.
 Data: < a&#222;V            > A0 61 DE 56 8F 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000018F56DE61A0, 40 bytes long.
 Data: < e&#222;V     ?&#222;V    > A0 65 DE 56 8F 01 00 00 80 3F DE 56 8F 01 00 00 
{71} normal block at 0x0000018F56DE6550, 16 bytes long.
 Data: <  ^             > 80 EA 5E F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000018F56DE6A00, 16 bytes long.
 Data: <@ ^             > 40 E9 5E F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000018F56DE6F00, 16 bytes long.
 Data: < W[             > F8 57 5B F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000018F56DE6910, 16 bytes long.
 Data: <&#216;W[             > D8 57 5B F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018F56DE72C0, 16 bytes long.
 Data: <P [             > 50 04 5B F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018F56DE6FF0, 16 bytes long.
 Data: <0 [             > 30 04 5B F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018F56DE6B90, 16 bytes long.
 Data: <  [             > E0 02 5B F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018F56DE68C0, 16 bytes long.
 Data: <  [             > 10 04 5B F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018F56DE6870, 16 bytes long.
 Data: <p [             > 70 04 5B F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000018F56DE6C80, 16 bytes long.
 Data: < &#192;Y             > 18 C0 59 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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