Task 38681471

Name test_938-GPUGRID_TEST_ATM_40STEP_20261023-32-40-RND4377_0
Workunit 31623135
Created 27 Oct 2026, 4:06:56 UTC
Sent 27 Oct 2026, 4:06:56 UTC
Report deadline 1 Nov 2026, 4:06:56 UTC
Received 27 Oct 2026, 8:25:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652006
Run time 4 hours 18 min 45 sec
CPU time 7 hours 4 min 50 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 15,302.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 731.06 MB
Peak swap size 12.90 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
00:22:09 (16728): wrapper (7.9.26016): starting
00:22:09 (16728): 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
00:22:12 (16728): Library/usr/bin/tar.exe exited; CPU time 21693.093750
00:22:12 (16728): 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\26\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\26\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
01:24:53 (16728): C:/Windows/system32/cmd.exe exited; CPU time 3797.781250
01:24:53 (16728): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 53696598 bytes.
Dumping objects ->
{3835270} normal block at 0x000001F24FBC0920, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835259} normal block at 0x000001F24FBC0F40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835248} normal block at 0x000001F24FBC1170, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835237} normal block at 0x000001F24FBC08B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x000001F24FBC0B50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835195} normal block at 0x000001F24FC6B480, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x000001F24FBC3FC0, 85 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) : {3835181} normal block at 0x000001F24DF66250, 8 bytes long.
 Data: <  &#244;M&#242;   > 00 00 F4 4D F2 01 00 00 
{3834558} normal block at 0x000001F24FBC4EC0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x000001F24DF66C00, 8 bytes long.
 Data: < W&#188;O&#242;   > 20 57 BC 4F F2 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001F24DF70450, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F24DF5B1B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001F24DF72250, 16 bytes long.
 Data: < ;&#247;M&#242;           > 88 3B F7 4D F2 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F24DF71530, 16 bytes long.
 Data: <`;&#247;M&#242;           > 60 3B F7 4D F2 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F24DF6D2D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001F24DF71DF0, 16 bytes long.
 Data: <8;&#247;M&#242;           > 38 3B F7 4D F2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F24DF719E0, 16 bytes long.
 Data: < ;&#247;M&#242;           > 10 3B F7 4D F2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F24DF72110, 16 bytes long.
 Data: <&#232;:&#247;M&#242;           > E8 3A F7 4D F2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F24DF71DA0, 16 bytes long.
 Data: <&#192;:&#247;M&#242;           > C0 3A F7 4D F2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F24DF6ACE0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001F24DF71620, 16 bytes long.
 Data: <h&#195;&#246;M&#242;           > 68 C3 F6 4D F2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F24DF6C790, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001F24DF72340, 16 bytes long.
 Data: <@&#195;&#246;M&#242;           > 40 C3 F6 4D F2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F24DF71940, 16 bytes long.
 Data: < &#195;&#246;M&#242;           > 18 C3 F6 4D F2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F24DF71B20, 16 bytes long.
 Data: <&#240;&#194;&#246;M&#242;           > F0 C2 F6 4D F2 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F24DF71D50, 16 bytes long.
 Data: <&#200;&#194;&#246;M&#242;           > C8 C2 F6 4D F2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F24DF71C10, 16 bytes long.
 Data: <&#160;&#194;&#246;M&#242;           > A0 C2 F6 4D F2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F24DF71A30, 16 bytes long.
 Data: <x&#194;&#246;M&#242;           > 78 C2 F6 4D F2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F24DF6CDF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001F24DF71FD0, 16 bytes long.
 Data: <P&#194;&#246;M&#242;           > 50 C2 F6 4D F2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F24DF6C250, 320 bytes long.
 Data: <&#208; &#247;M&#242;   &#240;&#205;&#246;M&#242;   > D0 1F F7 4D F2 01 00 00 F0 CD F6 4D F2 01 00 00 
{271} normal block at 0x000001F24DF72200, 16 bytes long.
 Data: <&#160;:&#247;M&#242;           > A0 3A F7 4D F2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F24DF71490, 16 bytes long.
 Data: <x:&#247;M&#242;           > 78 3A F7 4D F2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F24DF6C970, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001F24DF71990, 16 bytes long.
 Data: <P:&#247;M&#242;           > 50 3A F7 4D F2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F24DF6D1B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001F24DF71710, 16 bytes long.
 Data: < 9&#247;M&#242;           > 98 39 F7 4D F2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F24DF718F0, 16 bytes long.
 Data: <p9&#247;M&#242;           > 70 39 F7 4D F2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F24DF71EE0, 16 bytes long.
 Data: <H9&#247;M&#242;           > 48 39 F7 4D F2 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F24DF714E0, 16 bytes long.
 Data: < 9&#247;M&#242;           > 20 39 F7 4D F2 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F24DF71760, 16 bytes long.
 Data: <&#248;8&#247;M&#242;           > F8 38 F7 4D F2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F24DF71F80, 16 bytes long.
 Data: <&#208;8&#247;M&#242;           > D0 38 F7 4D F2 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F24DF71E90, 16 bytes long.
 Data: <&#160;&#174;&#246;M&#242;           > A0 AE F6 4D F2 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F24DF6AEA0, 40 bytes long.
 Data: <  &#247;M&#242;    &#180;&#198;O&#242;   > 90 1E F7 4D F2 01 00 00 80 B4 C6 4F F2 01 00 00 
{257} normal block at 0x000001F24DF72390, 16 bytes long.
 Data: <&#176;8&#247;M&#242;           > B0 38 F7 4D F2 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001F24DF71D00, 16 bytes long.
 Data: < 8&#247;M&#242;           > 88 38 F7 4D F2 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001F24DF6CA30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001F24DF720C0, 16 bytes long.
 Data: <`8&#247;M&#242;           > 60 38 F7 4D F2 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001F24DF73860, 992 bytes long.
 Data: <&#192; &#247;M&#242;   0&#202;&#246;M&#242;   > C0 20 F7 4D F2 01 00 00 30 CA F6 4D F2 01 00 00 
{89} normal block at 0x000001F24DF6CFD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001F24DF66110, 16 bytes long.
 Data: < &#179;&#246;M&#242;           > 00 B3 F6 4D F2 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001F24DF6B300, 40 bytes long.
 Data: < a&#246;M&#242;   &#208;&#207;&#246;M&#242;   > 10 61 F6 4D F2 01 00 00 D0 CF F6 4D F2 01 00 00 
{66} normal block at 0x000001F24DF65F80, 16 bytes long.
 Data: < &#234;L7&#246;           > 80 EA 4C 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F24DF661B0, 16 bytes long.
 Data: <@&#233;L7&#246;           > 40 E9 4C 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F24DF66390, 16 bytes long.
 Data: <&#248;WI7&#246;           > F8 57 49 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F24DF66340, 16 bytes long.
 Data: <&#216;WI7&#246;           > D8 57 49 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F24DF66D90, 16 bytes long.
 Data: <P I7&#246;           > 50 04 49 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F24DF65F30, 16 bytes long.
 Data: <0 I7&#246;           > 30 04 49 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F24DF66200, 16 bytes long.
 Data: <&#224; I7&#246;           > E0 02 49 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001F24DF66480, 16 bytes long.
 Data: <  I7&#246;           > 10 04 49 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001F24DF66A70, 16 bytes long.
 Data: <p I7&#246;           > 70 04 49 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001F24DF66570, 16 bytes long.
 Data: < &#192;G7&#246;           > 18 C0 47 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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