Task 38602838

Name PTP1B_A10_A21_r0_1-QUICO_ATM_GAFF2_NAGL_PTP1B-5-6-RND0432_1
Workunit 31556437
Created 10 Apr 2026, 8:00:07 UTC
Sent 10 Apr 2026, 8:00:12 UTC
Report deadline 15 Apr 2026, 8:00:12 UTC
Received 10 Apr 2026, 13:25:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628119
Run time 5 hours 1 min 33 sec
CPU time 5 hours 1 min 33 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,069.24 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 621.26 MB
Peak swap size 12.79 GB
Peak disk usage 3.00 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:26:13 (47036): wrapper (7.9.26016): starting
03:26:13 (47036): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A21_0.pdb
QB_A10_A21_0.xml
QB_A10_A21.inpcrd
QB_A10_A21_input.yaml
QB_A10_A21.pdb
QB_A10_A21.prmtop
QB_A10_A21_sys.xml
run.bat
run.sh
03:26:16 (47036): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:26:16 (47036): 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\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 'C:\ProgramData\BOINC\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
08:23:18 (47036): C:/Windows/system32/cmd.exe exited; CPU time 18093.546875
08:23:18 (47036): 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: 419443185 bytes.
Dumping objects ->
{3835486} normal block at 0x000002680F65D260, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835475} normal block at 0x000002680F65E0D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835464} normal block at 0x000002680F65D7A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835453} normal block at 0x000002680DA25DE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835442} normal block at 0x000002680DA25D70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835411} normal block at 0x000002680F6A51A0, 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) : {3835398} normal block at 0x000002680DA1E030, 8 bytes long.
 Data: <    h   > 00 00 9D 0D 68 02 00 00 
{3833965} normal block at 0x000002680DA1E300, 8 bytes long.
 Data: < Wp h   > 80 57 70 0F 68 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000002680DA116C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002680DA12070, 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 0x000002680DA26660, 16 bytes long.
 Data: <&#216;u&#162; h           > D8 75 A2 0D 68 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002680DA27150, 16 bytes long.
 Data: <&#176;u&#162; h           > B0 75 A2 0D 68 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002680DA1FF10, 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 0x000002680DA26FC0, 16 bytes long.
 Data: < u&#162; h           > 88 75 A2 0D 68 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002680DA26480, 16 bytes long.
 Data: <`u&#162; h           > 60 75 A2 0D 68 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002680DA26B10, 16 bytes long.
 Data: <8u&#162; h           > 38 75 A2 0D 68 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002680DA271F0, 16 bytes long.
 Data: < u&#162; h           > 10 75 A2 0D 68 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002680DA25910, 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 0x000002680DA26CA0, 16 bytes long.
 Data: <h &#162; h           > 68 1C A2 0D 68 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002680DA1FE50, 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 0x000002680DA26840, 16 bytes long.
 Data: <@ &#162; h           > 40 1C A2 0D 68 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002680DA26A70, 16 bytes long.
 Data: <  &#162; h           > 18 1C A2 0D 68 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002680DA26C50, 16 bytes long.
 Data: <&#240; &#162; h           > F0 1B A2 0D 68 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002680DA26BB0, 16 bytes long.
 Data: <&#200; &#162; h           > C8 1B A2 0D 68 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002680DA26390, 16 bytes long.
 Data: <&#160; &#162; h           > A0 1B A2 0D 68 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002680DA26E30, 16 bytes long.
 Data: <x &#162; h           > 78 1B A2 0D 68 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002680DA20210, 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 0x000002680DA26CF0, 16 bytes long.
 Data: <P &#162; h           > 50 1B A2 0D 68 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002680DA21B50, 320 bytes long.
 Data: <&#240;l&#162; h     &#162; h   > F0 6C A2 0D 68 02 00 00 10 02 A2 0D 68 02 00 00 
{278} normal block at 0x000002680DA27010, 16 bytes long.
 Data: <&#240;t&#162; h           > F0 74 A2 0D 68 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002680DA26D90, 16 bytes long.
 Data: <&#200;t&#162; h           > C8 74 A2 0D 68 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002680DA20810, 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 0x000002680DA26340, 16 bytes long.
 Data: <&#160;t&#162; h           > A0 74 A2 0D 68 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002680DA20BD0, 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 0x000002680DA26F20, 16 bytes long.
 Data: <&#232;s&#162; h           > E8 73 A2 0D 68 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002680DA269D0, 16 bytes long.
 Data: <&#192;s&#162; h           > C0 73 A2 0D 68 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002680DA26D40, 16 bytes long.
 Data: < s&#162; h           > 98 73 A2 0D 68 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002680DA26430, 16 bytes long.
 Data: <ps&#162; h           > 70 73 A2 0D 68 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002680DA26DE0, 16 bytes long.
 Data: <Hs&#162; h           > 48 73 A2 0D 68 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002680DA26C00, 16 bytes long.
 Data: < s&#162; h           > 20 73 A2 0D 68 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002680DA271A0, 16 bytes long.
 Data: <&#192;W&#162; h           > C0 57 A2 0D 68 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002680DA257C0, 40 bytes long.
 Data: <&#160;q&#162; h   &#160;Qj h   > A0 71 A2 0D 68 02 00 00 A0 51 6A 0F 68 02 00 00 
{264} normal block at 0x000002680DA26930, 16 bytes long.
 Data: < s&#162; h           > 00 73 A2 0D 68 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002680DA265C0, 16 bytes long.
 Data: <&#216;r&#162; h           > D8 72 A2 0D 68 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002680DA1FD30, 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 0x000002680DA26A20, 16 bytes long.
 Data: <&#176;r&#162; h           > B0 72 A2 0D 68 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002680DA272B0, 992 bytes long.
 Data: < j&#162; h   0&#253;&#161; h   > 20 6A A2 0D 68 02 00 00 30 FD A1 0D 68 02 00 00 
{96} normal block at 0x000002680DA205D0, 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 0x000002680DA1DFE0, 16 bytes long.
 Data: <&#160;X&#162; h           > A0 58 A2 0D 68 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000002680DA258A0, 40 bytes long.
 Data: <&#224;&#223;&#161; h   &#208; &#162; h   > E0 DF A1 0D 68 02 00 00 D0 05 A2 0D 68 02 00 00 
{73} normal block at 0x000002680DA1E440, 16 bytes long.
 Data: < &#234;&#174;&#187;&#246;           > 80 EA AE BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002680DA1E620, 16 bytes long.
 Data: <@&#233;&#174;&#187;&#246;           > 40 E9 AE BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002680DA1E7B0, 16 bytes long.
 Data: <&#248;W&#171;&#187;&#246;           > F8 57 AB BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002680DA1DC20, 16 bytes long.
 Data: <&#216;W&#171;&#187;&#246;           > D8 57 AB BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002680DA1DEF0, 16 bytes long.
 Data: <P &#171;&#187;&#246;           > 50 04 AB BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002680DA1DAE0, 16 bytes long.
 Data: <0 &#171;&#187;&#246;           > 30 04 AB BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002680DA1E0D0, 16 bytes long.
 Data: <&#224; &#171;&#187;&#246;           > E0 02 AB BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002680DA1E670, 16 bytes long.
 Data: <  &#171;&#187;&#246;           > 10 04 AB BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002680DA1DA90, 16 bytes long.
 Data: <p &#171;&#187;&#246;           > 70 04 AB BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002680DA1DCC0, 16 bytes long.
 Data: < &#192;&#169;&#187;&#246;           > 18 C0 A9 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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