Task 38640550

Name shp2_A07_A24_r0_4-QUICO_ATM_GAFF2_NAGL_shp2-4-6-RND3339_0
Workunit 31587887
Created 1 May 2026, 16:32:43 UTC
Sent 1 May 2026, 16:32:46 UTC
Report deadline 6 May 2026, 16:32:46 UTC
Received 3 May 2026, 10:42:53 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 563109
Run time 1 days 0 hours 41 min 56 sec
CPU time 21 hours 50 min 27 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,157.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 830.26 MB
Peak swap size 2.45 GB
Peak disk usage 3.41 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
04:02:26 (10092): wrapper (7.9.26016): starting
04:02:27 (10092): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A24_0.pdb
QB_A07_A24_0.xml
QB_A07_A24.inpcrd
QB_A07_A24_input.yaml
QB_A07_A24.pdb
QB_A07_A24.prmtop
QB_A07_A24_sys.xml
run.bat
run.sh
04:02:33 (10092): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:02:33 (10092): 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\3\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\3\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
04:41:35 (10092): C:/Windows/system32/cmd.exe exited; CPU time 78627.671875
04:41:35 (10092): 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: 895025385 bytes.
Dumping objects ->
{3835252} normal block at 0x000001E61F064A50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835241} normal block at 0x000001E61F065380, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835230} normal block at 0x000001E61F064890, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835219} normal block at 0x000001E61F065460, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x000001E61F064AC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835177} normal block at 0x000001E61EF4B4C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835166} normal block at 0x000001E61D431FC0, 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) : {3835162} normal block at 0x000001E61D426610, 8 bytes long.
 Data: <  > &#230;   > 00 00 3E 1D E6 01 00 00 
{3834555} normal block at 0x000001E61D431E90, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000001E61D4266B0, 8 bytes long.
 Data: <&#208;!J &#230;   > D0 21 4A 1D E6 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001E61D42FE00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E61D41A120, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000001E61D431570, 16 bytes long.
 Data: <&#248;5C &#230;           > F8 35 43 1D E6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E61D431250, 16 bytes long.
 Data: <&#208;5C &#230;           > D0 35 43 1D E6 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E61D42D0B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000001E61D431480, 16 bytes long.
 Data: <&#168;5C &#230;           > A8 35 43 1D E6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E61D431660, 16 bytes long.
 Data: < 5C &#230;           > 80 35 43 1D E6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E61D431430, 16 bytes long.
 Data: <X5C &#230;           > 58 35 43 1D E6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E61D431B10, 16 bytes long.
 Data: <05C &#230;           > 30 35 43 1D E6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E61D42B5E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000001E61D431B60, 16 bytes long.
 Data: <&#248;&#193;B &#230;           > F8 C1 42 1D E6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E61D42C3F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000001E61D431930, 16 bytes long.
 Data: <&#208;&#193;B &#230;           > D0 C1 42 1D E6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E61D4314D0, 16 bytes long.
 Data: <&#168;&#193;B &#230;           > A8 C1 42 1D E6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E61D4318E0, 16 bytes long.
 Data: < &#193;B &#230;           > 80 C1 42 1D E6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E61D431BB0, 16 bytes long.
 Data: <X&#193;B &#230;           > 58 C1 42 1D E6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E61D430DF0, 16 bytes long.
 Data: <0&#193;B &#230;           > 30 C1 42 1D E6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E61D431520, 16 bytes long.
 Data: < &#193;B &#230;           > 08 C1 42 1D E6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E61D42CC30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000001E61D4313E0, 16 bytes long.
 Data: <&#224;&#192;B &#230;           > E0 C0 42 1D E6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E61D42C0E0, 320 bytes long.
 Data: <&#224; C &#230;   0&#204;B &#230;   > E0 13 43 1D E6 01 00 00 30 CC 42 1D E6 01 00 00 
{268} normal block at 0x000001E61D431390, 16 bytes long.
 Data: < 5C &#230;           > 10 35 43 1D E6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E61D431340, 16 bytes long.
 Data: <&#232;4C &#230;           > E8 34 43 1D E6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E61D42CBD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000001E61D4317A0, 16 bytes long.
 Data: <&#192;4C &#230;           > C0 34 43 1D E6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E61D42D110, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000001E61D4312A0, 16 bytes long.
 Data: < 4C &#230;           > 08 34 43 1D E6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E61D431200, 16 bytes long.
 Data: <&#224;3C &#230;           > E0 33 43 1D E6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E61D4311B0, 16 bytes long.
 Data: <&#184;3C &#230;           > B8 33 43 1D E6 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E61D430EE0, 16 bytes long.
 Data: < 3C &#230;           > 90 33 43 1D E6 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E61D431700, 16 bytes long.
 Data: <h3C &#230;           > 68 33 43 1D E6 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E61D431840, 16 bytes long.
 Data: <@3C &#230;           > 40 33 43 1D E6 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001E61D4317F0, 16 bytes long.
 Data: < &#180;B &#230;           > 90 B4 42 1D E6 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001E61D42B490, 40 bytes long.
 Data: <&#240; C &#230;   &#192;&#180;&#244; &#230;   > F0 17 43 1D E6 01 00 00 C0 B4 F4 1E E6 01 00 00 
{254} normal block at 0x000001E61D431750, 16 bytes long.
 Data: < 3C &#230;           > 20 33 43 1D E6 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001E61D430F80, 16 bytes long.
 Data: <&#248;2C &#230;           > F8 32 43 1D E6 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001E61D42CC90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000001E61D431610, 16 bytes long.
 Data: <&#208;2C &#230;           > D0 32 43 1D E6 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001E61D4332D0, 992 bytes long.
 Data: <  C &#230;    &#204;B &#230;   > 10 16 43 1D E6 01 00 00 90 CC 42 1D E6 01 00 00 
{86} normal block at 0x000001E61D42C870, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000001E61D426750, 16 bytes long.
 Data: <p&#181;B &#230;           > 70 B5 42 1D E6 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001E61D42B570, 40 bytes long.
 Data: <PgB &#230;   p&#200;B &#230;   > 50 67 42 1D E6 01 00 00 70 C8 42 1D E6 01 00 00 
{63} normal block at 0x000001E61D4262A0, 16 bytes long.
 Data: < &#234;&#255;&#135;&#247;           > 80 EA FF 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E61D4265C0, 16 bytes long.
 Data: <@&#233;&#255;&#135;&#247;           > 40 E9 FF 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E61D426840, 16 bytes long.
 Data: <&#248;W&#252;&#135;&#247;           > F8 57 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E61D4271A0, 16 bytes long.
 Data: <&#216;W&#252;&#135;&#247;           > D8 57 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E61D4263E0, 16 bytes long.
 Data: <P &#252;&#135;&#247;           > 50 04 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001E61D426DE0, 16 bytes long.
 Data: <0 &#252;&#135;&#247;           > 30 04 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001E61D4264D0, 16 bytes long.
 Data: <&#224; &#252;&#135;&#247;           > E0 02 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001E61D426FC0, 16 bytes long.
 Data: <  &#252;&#135;&#247;           > 10 04 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001E61D426D90, 16 bytes long.
 Data: <p &#252;&#135;&#247;           > 70 04 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001E61D426430, 16 bytes long.
 Data: < &#192;&#250;&#135;&#247;           > 18 C0 FA 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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