Task 38676674

Name test_550-GPUGRID_TEST_ATM_40STEP_20261023-20-40-RND1430_0
Workunit 31618577
Created 26 Oct 2026, 11:59:11 UTC
Sent 26 Oct 2026, 11:59:15 UTC
Report deadline 31 Oct 2026, 11:59:15 UTC
Received 26 Oct 2026, 14:13:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654842
Run time 40 min 48 sec
CPU time 39 min 32 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 13,171.24 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 732.16 MB
Peak swap size 11.41 GB
Peak disk usage 3.11 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
15:31:31 (1388): wrapper (7.9.26016): starting
15:31:31 (1388): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
15:31:33 (1388): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:31:33 (1388): 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 'E:\ProgramData\BOINC\slots\2\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 'E:\ProgramData\BOINC\slots\2\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: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
16:11:37 (1388): C:/Windows/system32/cmd.exe exited; CPU time 2372.875000
16:11:37 (1388): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 35875933 bytes.
Dumping objects ->
{3835234} normal block at 0x0000020A9FE07120, 48 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x0000020A9FE07740, 48 bytes long.
 Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x0000020A9FE07430, 48 bytes long.
 Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835201} normal block at 0x0000020A9FE07C80, 48 bytes long.
 Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835190} normal block at 0x0000020A9FE07A50, 48 bytes long.
 Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61 
{3835159} normal block at 0x0000020A9FD6CE80, 64 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835148} normal block at 0x0000020A9E26BE70, 160 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) : {3835145} normal block at 0x0000020A9E186AE0, 8 bytes long.
 Data: <   &#158;    > 00 00 13 9E 0A 02 00 00 
{3834544} normal block at 0x0000020A9E26C570, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x0000020A9E186EA0, 8 bytes long.
 Data: <&#160;d&#232;&#159;    > A0 64 E8 9F 0A 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000020A9E191380, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020A9E18C6E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000020A9E1925F0, 16 bytes long.
 Data: < H &#158;            > 88 48 19 9E 0A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020A9E192F00, 16 bytes long.
 Data: <`H &#158;            > 60 48 19 9E 0A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020A9E18CB90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000020A9E192CD0, 16 bytes long.
 Data: <8H &#158;            > 38 48 19 9E 0A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020A9E192500, 16 bytes long.
 Data: < H &#158;            > 10 48 19 9E 0A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020A9E192320, 16 bytes long.
 Data: <&#232;G &#158;            > E8 47 19 9E 0A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020A9E192C80, 16 bytes long.
 Data: <&#192;G &#158;            > C0 47 19 9E 0A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020A9E18B8D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000020A9E1925A0, 16 bytes long.
 Data: <x&#198; &#158;            > 78 C6 18 9E 0A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020A9E18CAD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000020A9E192EB0, 16 bytes long.
 Data: <P&#198; &#158;            > 50 C6 18 9E 0A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020A9E192280, 16 bytes long.
 Data: <(&#198; &#158;            > 28 C6 18 9E 0A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020A9E192820, 16 bytes long.
 Data: < &#198; &#158;            > 00 C6 18 9E 0A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020A9E192FA0, 16 bytes long.
 Data: <&#216;&#197; &#158;            > D8 C5 18 9E 0A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020A9E192B90, 16 bytes long.
 Data: <&#176;&#197; &#158;            > B0 C5 18 9E 0A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020A9E192B40, 16 bytes long.
 Data: < &#197; &#158;            > 88 C5 18 9E 0A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020A9E18CF50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000020A9E192DC0, 16 bytes long.
 Data: <`&#197; &#158;            > 60 C5 18 9E 0A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020A9E18C560, 320 bytes long.
 Data: <&#192;- &#158;    P&#207; &#158;    > C0 2D 19 9E 0A 02 00 00 50 CF 18 9E 0A 02 00 00 
{269} normal block at 0x0000020A9E192AF0, 16 bytes long.
 Data: <&#160;G &#158;            > A0 47 19 9E 0A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020A9E192460, 16 bytes long.
 Data: <xG &#158;            > 78 47 19 9E 0A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020A9E18D670, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000020A9E192C30, 16 bytes long.
 Data: <PG &#158;            > 50 47 19 9E 0A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020A9E18C950, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000020A9E1924B0, 16 bytes long.
 Data: < F &#158;            > 98 46 19 9E 0A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020A9E192A50, 16 bytes long.
 Data: <pF &#158;            > 70 46 19 9E 0A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020A9E192BE0, 16 bytes long.
 Data: <HF &#158;            > 48 46 19 9E 0A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020A9E1929B0, 16 bytes long.
 Data: < F &#158;            > 20 46 19 9E 0A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020A9E192230, 16 bytes long.
 Data: <&#248;E &#158;            > F8 45 19 9E 0A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020A9E1921E0, 16 bytes long.
 Data: <&#208;E &#158;            > D0 45 19 9E 0A 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020A9E192780, 16 bytes long.
 Data: <@&#185; &#158;            > 40 B9 18 9E 0A 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000020A9E18B940, 40 bytes long.
 Data: < ' &#158;     &#206;&#214;&#159;    > 80 27 19 9E 0A 02 00 00 80 CE D6 9F 0A 02 00 00 
{255} normal block at 0x0000020A9E1922D0, 16 bytes long.
 Data: <&#176;E &#158;            > B0 45 19 9E 0A 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000020A9E192AA0, 16 bytes long.
 Data: < E &#158;            > 88 45 19 9E 0A 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000020A9E18D610, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000020A9E192960, 16 bytes long.
 Data: <`E &#158;            > 60 45 19 9E 0A 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000020A9E194560, 992 bytes long.
 Data: <`) &#158;     &#214; &#158;    > 60 29 19 9E 0A 02 00 00 10 D6 18 9E 0A 02 00 00 
{87} normal block at 0x0000020A9E18CBF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000020A9E1873A0, 16 bytes long.
 Data: < &#183; &#158;            > 80 B7 18 9E 0A 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000020A9E18B780, 40 bytes long.
 Data: <&#160;s &#158;    &#240;&#203; &#158;    > A0 73 18 9E 0A 02 00 00 F0 CB 18 9E 0A 02 00 00 
{64} normal block at 0x0000020A9E187170, 16 bytes long.
 Data: < &#234;&#207;&#208;&#247;           > 80 EA CF D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020A9E1869F0, 16 bytes long.
 Data: <@&#233;&#207;&#208;&#247;           > 40 E9 CF D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020A9E186FE0, 16 bytes long.
 Data: <&#248;W&#204;&#208;&#247;           > F8 57 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020A9E1872B0, 16 bytes long.
 Data: <&#216;W&#204;&#208;&#247;           > D8 57 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020A9E187350, 16 bytes long.
 Data: <P &#204;&#208;&#247;           > 50 04 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000020A9E187260, 16 bytes long.
 Data: <0 &#204;&#208;&#247;           > 30 04 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000020A9E186F90, 16 bytes long.
 Data: <&#224; &#204;&#208;&#247;           > E0 02 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000020A9E1870D0, 16 bytes long.
 Data: <  &#204;&#208;&#247;           > 10 04 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000020A9E186E50, 16 bytes long.
 Data: <p &#204;&#208;&#247;           > 70 04 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000020A9E1865E0, 16 bytes long.
 Data: < &#192;&#202;&#208;&#247;           > 18 C0 CA D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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