Task 38599068

Name p38_A22_A10_r0_5-QUICO_ATM_GAFF2_NAGL_p38-1-6-RND6371_0
Workunit 31554061
Created 8 Apr 2026, 14:43:07 UTC
Sent 8 Apr 2026, 14:43:11 UTC
Report deadline 13 Apr 2026, 14:43:11 UTC
Received 8 Apr 2026, 20:20:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613873
Run time 4 hours 43 min 37 sec
CPU time 4 hours 43 min 37 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,776.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 639.69 MB
Peak swap size 6.96 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
17:05:51 (13456): wrapper (7.9.26016): starting
17:05:51 (13456): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A10_0.pdb
QB_A22_A10_0.xml
QB_A22_A10.inpcrd
QB_A22_A10_input.yaml
QB_A22_A10.pdb
QB_A22_A10.prmtop
QB_A22_A10_sys.xml
run.bat
run.sh
17:05:52 (13456): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:05:52 (13456): 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
21:38:50 (13456): C:/Windows/system32/cmd.exe exited; CPU time 17017.140625
21:38:50 (13456): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 189981001 bytes.
Dumping objects ->
{3835219} normal block at 0x0000020C7F3A1640, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x0000020C7F3A0BC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x0000020C7F3A0920, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835186} normal block at 0x0000020C7F3A16B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x0000020C7F3A0B50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835144} normal block at 0x0000020C7F44BA80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835133} normal block at 0x0000020C7F5641C0, 140 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) : {3835130} normal block at 0x0000020C7ED57420, 8 bytes long.
 Data: <  &#211;~    > 00 00 D3 7E 0C 02 00 00 
{3834530} normal block at 0x0000020C7F564020, 140 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 0x0000020C7ED57EC0, 8 bytes long.
 Data: < WV     > 00 57 56 7F 0C 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000020C7ED60D00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020C7ED4ADC0, 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 0x0000020C7ED62830, 16 bytes long.
 Data: <&#232;4&#214;~            > E8 34 D6 7E 0C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020C7ED62470, 16 bytes long.
 Data: <&#192;4&#214;~            > C0 34 D6 7E 0C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020C7ED5D8F0, 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 0x0000020C7ED62290, 16 bytes long.
 Data: < 4&#214;~            > 98 34 D6 7E 0C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020C7ED621F0, 16 bytes long.
 Data: <p4&#214;~            > 70 34 D6 7E 0C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020C7ED621A0, 16 bytes long.
 Data: <H4&#214;~            > 48 34 D6 7E 0C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020C7ED626F0, 16 bytes long.
 Data: < 4&#214;~            > 20 34 D6 7E 0C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020C7ED5C0F0, 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 0x0000020C7ED62150, 16 bytes long.
 Data: <&#248;&#208;&#213;~            > F8 D0 D5 7E 0C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020C7ED5DDD0, 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 0x0000020C7ED623D0, 16 bytes long.
 Data: <&#208;&#208;&#213;~            > D0 D0 D5 7E 0C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020C7ED62420, 16 bytes long.
 Data: <&#168;&#208;&#213;~            > A8 D0 D5 7E 0C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020C7ED61FC0, 16 bytes long.
 Data: < &#208;&#213;~            > 80 D0 D5 7E 0C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020C7ED620B0, 16 bytes long.
 Data: <X&#208;&#213;~            > 58 D0 D5 7E 0C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020C7ED626A0, 16 bytes long.
 Data: <0&#208;&#213;~            > 30 D0 D5 7E 0C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020C7ED61F70, 16 bytes long.
 Data: < &#208;&#213;~            > 08 D0 D5 7E 0C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020C7ED5DB30, 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 0x0000020C7ED61F20, 16 bytes long.
 Data: <&#224;&#207;&#213;~            > E0 CF D5 7E 0C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020C7ED5CFE0, 320 bytes long.
 Data: <  &#214;~    0&#219;&#213;~    > 20 1F D6 7E 0C 02 00 00 30 DB D5 7E 0C 02 00 00 
{268} normal block at 0x0000020C7ED61CA0, 16 bytes long.
 Data: < 4&#214;~            > 00 34 D6 7E 0C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020C7ED61E30, 16 bytes long.
 Data: <&#216;3&#214;~            > D8 33 D6 7E 0C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020C7ED5D5F0, 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 0x0000020C7ED62790, 16 bytes long.
 Data: <&#176;3&#214;~            > B0 33 D6 7E 0C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020C7ED5DE90, 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 0x0000020C7ED61DE0, 16 bytes long.
 Data: <&#248;2&#214;~            > F8 32 D6 7E 0C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020C7ED62740, 16 bytes long.
 Data: <&#208;2&#214;~            > D0 32 D6 7E 0C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020C7ED62BA0, 16 bytes long.
 Data: <&#168;2&#214;~            > A8 32 D6 7E 0C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020C7ED61D90, 16 bytes long.
 Data: < 2&#214;~            > 80 32 D6 7E 0C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020C7ED61ED0, 16 bytes long.
 Data: <X2&#214;~            > 58 32 D6 7E 0C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020C7ED62B50, 16 bytes long.
 Data: <02&#214;~            > 30 32 D6 7E 0C 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000020C7ED61E80, 16 bytes long.
 Data: <&#192;&#197;&#213;~            > C0 C5 D5 7E 0C 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000020C7ED5C5C0, 40 bytes long.
 Data: <  &#214;~     &#186;D     > 80 1E D6 7E 0C 02 00 00 80 BA 44 7F 0C 02 00 00 
{254} normal block at 0x0000020C7ED624C0, 16 bytes long.
 Data: < 2&#214;~            > 10 32 D6 7E 0C 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000020C7ED62970, 16 bytes long.
 Data: <&#232;1&#214;~            > E8 31 D6 7E 0C 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000020C7ED5D590, 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 0x0000020C7ED62A60, 16 bytes long.
 Data: <&#192;1&#214;~            > C0 31 D6 7E 0C 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000020C7ED631C0, 992 bytes long.
 Data: <`*&#214;~     &#213;&#213;~    > 60 2A D6 7E 0C 02 00 00 90 D5 D5 7E 0C 02 00 00 
{86} normal block at 0x0000020C7ED5D230, 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 0x0000020C7ED57E20, 16 bytes long.
 Data: <`&#193;&#213;~            > 60 C1 D5 7E 0C 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000020C7ED5C160, 40 bytes long.
 Data: < ~&#213;~    0&#210;&#213;~    > 20 7E D5 7E 0C 02 00 00 30 D2 D5 7E 0C 02 00 00 
{63} normal block at 0x0000020C7ED57970, 16 bytes long.
 Data: < &#234;L&#228;&#247;           > 80 EA 4C E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020C7ED578D0, 16 bytes long.
 Data: <@&#233;L&#228;&#247;           > 40 E9 4C E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020C7ED57600, 16 bytes long.
 Data: <&#248;WI&#228;&#247;           > F8 57 49 E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020C7ED573D0, 16 bytes long.
 Data: <&#216;WI&#228;&#247;           > D8 57 49 E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000020C7ED572E0, 16 bytes long.
 Data: <P I&#228;&#247;           > 50 04 49 E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000020C7ED57880, 16 bytes long.
 Data: <0 I&#228;&#247;           > 30 04 49 E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000020C7ED57D30, 16 bytes long.
 Data: <&#224; I&#228;&#247;           > E0 02 49 E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000020C7ED57290, 16 bytes long.
 Data: <  I&#228;&#247;           > 10 04 49 E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000020C7ED57330, 16 bytes long.
 Data: <p I&#228;&#247;           > 70 04 49 E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000020C7ED57CE0, 16 bytes long.
 Data: < &#192;G&#228;&#247;           > 18 C0 47 E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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