Task 38687989

Name test_782-GPUGRID_TEST_ATM_40STEP_20261023-36-40-RND6811_0
Workunit 31629359
Created 28 Oct 2026, 10:55:25 UTC
Sent 28 Oct 2026, 10:55:27 UTC
Report deadline 2 Nov 2026, 10:55:27 UTC
Received 28 Oct 2026, 12:06:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652372
Run time 54 min 3 sec
CPU time 51 min 5 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,888.09 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 875.89 MB
Peak swap size 6.73 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:13:26 (13456): wrapper (7.9.26016): starting
12:13:26 (13456): 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
12:13:28 (13456): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:13:28 (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 'D:\ProgramData\BOINC\slots\8\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 'D:\ProgramData\BOINC\slots\8\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
13:06:18 (13456): C:/Windows/system32/cmd.exe exited; CPU time 3065.875000
13:06:18 (13456): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 46876815 bytes.
Dumping objects ->
{3835551} normal block at 0x00000208DCA0F4D0, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835540} normal block at 0x00000208DAD349D0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835529} normal block at 0x00000208DAD34880, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835518} normal block at 0x00000208DAD348F0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835507} normal block at 0x00000208DAD34EA0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835476} normal block at 0x00000208DCA88470, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835465} normal block at 0x00000208DCA9E710, 102 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) : {3835462} normal block at 0x00000208DAD2F6C0, 8 bytes long.
 Data: <  !&#219;    > 00 00 21 DB 08 02 00 00 
{3834687} normal block at 0x00000208DCA9EBE0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x00000208DAD2F260, 8 bytes long.
 Data: <0C&#174;&#220;    > 30 43 AE DC 08 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x00000208DAD30B00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000208DAD26A90, 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 0x00000208DAD35560, 16 bytes long.
 Data: <Hh&#211;&#218;            > 48 68 D3 DA 08 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000208DAD36140, 16 bytes long.
 Data: < h&#211;&#218;            > 20 68 D3 DA 08 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000208DAD301D0, 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 0x00000208DAD35EC0, 16 bytes long.
 Data: <&#248;g&#211;&#218;            > F8 67 D3 DA 08 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000208DAD36460, 16 bytes long.
 Data: <&#208;g&#211;&#218;            > D0 67 D3 DA 08 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000208DAD357E0, 16 bytes long.
 Data: <&#168;g&#211;&#218;            > A8 67 D3 DA 08 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000208DAD35F60, 16 bytes long.
 Data: < g&#211;&#218;            > 80 67 D3 DA 08 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000208DAD347A0, 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 0x00000208DAD36000, 16 bytes long.
 Data: < &#181;&#209;&#218;            > 88 B5 D1 DA 08 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000208DAD30590, 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 0x00000208DAD36370, 16 bytes long.
 Data: <`&#181;&#209;&#218;            > 60 B5 D1 DA 08 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000208DAD35B50, 16 bytes long.
 Data: <8&#181;&#209;&#218;            > 38 B5 D1 DA 08 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000208DAD35FB0, 16 bytes long.
 Data: < &#181;&#209;&#218;            > 10 B5 D1 DA 08 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000208DAD364B0, 16 bytes long.
 Data: <&#232;&#180;&#209;&#218;            > E8 B4 D1 DA 08 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000208DAD35740, 16 bytes long.
 Data: <&#192;&#180;&#209;&#218;            > C0 B4 D1 DA 08 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000208DAD362D0, 16 bytes long.
 Data: < &#180;&#209;&#218;            > 98 B4 D1 DA 08 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000208DAD2FC30, 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 0x00000208DAD36280, 16 bytes long.
 Data: <p&#180;&#209;&#218;            > 70 B4 D1 DA 08 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000208DAD1B470, 320 bytes long.
 Data: < b&#211;&#218;    0&#252;&#210;&#218;    > 80 62 D3 DA 08 02 00 00 30 FC D2 DA 08 02 00 00 
{278} normal block at 0x00000208DAD360F0, 16 bytes long.
 Data: <`g&#211;&#218;            > 60 67 D3 DA 08 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000208DAD35E70, 16 bytes long.
 Data: <8g&#211;&#218;            > 38 67 D3 DA 08 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000208DAD30470, 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 0x00000208DAD36410, 16 bytes long.
 Data: < g&#211;&#218;            > 10 67 D3 DA 08 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000208DAD305F0, 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 0x00000208DAD35D80, 16 bytes long.
 Data: <Xf&#211;&#218;            > 58 66 D3 DA 08 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000208DAD36190, 16 bytes long.
 Data: <0f&#211;&#218;            > 30 66 D3 DA 08 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000208DAD363C0, 16 bytes long.
 Data: < f&#211;&#218;            > 08 66 D3 DA 08 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000208DAD36320, 16 bytes long.
 Data: <&#224;e&#211;&#218;            > E0 65 D3 DA 08 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000208DAD35D30, 16 bytes long.
 Data: <&#184;e&#211;&#218;            > B8 65 D3 DA 08 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000208DAD35880, 16 bytes long.
 Data: < e&#211;&#218;            > 90 65 D3 DA 08 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000208DAD35C90, 16 bytes long.
 Data: < K&#211;&#218;            > 90 4B D3 DA 08 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000208DAD34B90, 40 bytes long.
 Data: < \&#211;&#218;    p&#132;&#168;&#220;    > 90 5C D3 DA 08 02 00 00 70 84 A8 DC 08 02 00 00 
{264} normal block at 0x00000208DAD35C40, 16 bytes long.
 Data: <pe&#211;&#218;            > 70 65 D3 DA 08 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000208DAD35B00, 16 bytes long.
 Data: <He&#211;&#218;            > 48 65 D3 DA 08 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000208DAD2FD50, 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 0x00000208DAD35970, 16 bytes long.
 Data: < e&#211;&#218;            > 20 65 D3 DA 08 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000208DAD36520, 992 bytes long.
 Data: <pY&#211;&#218;    P&#253;&#210;&#218;    > 70 59 D3 DA 08 02 00 00 50 FD D2 DA 08 02 00 00 
{96} normal block at 0x00000208DAD2F930, 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 0x00000208DAD2F1C0, 16 bytes long.
 Data: <P&#229;&#209;&#218;            > 50 E5 D1 DA 08 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x00000208DAD1E550, 40 bytes long.
 Data: <&#192;&#241;&#210;&#218;    0&#249;&#210;&#218;    > C0 F1 D2 DA 08 02 00 00 30 F9 D2 DA 08 02 00 00 
{73} normal block at 0x00000208DAD2E900, 16 bytes long.
 Data: < &#234;s&#154;&#247;           > 80 EA 73 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000208DAD2F620, 16 bytes long.
 Data: <@&#233;s&#154;&#247;           > 40 E9 73 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000208DAD2E8B0, 16 bytes long.
 Data: <&#248;Wp&#154;&#247;           > F8 57 70 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000208DAD2E860, 16 bytes long.
 Data: <&#216;Wp&#154;&#247;           > D8 57 70 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000208DAD2EE00, 16 bytes long.
 Data: <P p&#154;&#247;           > 50 04 70 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000208DAD2F670, 16 bytes long.
 Data: <0 p&#154;&#247;           > 30 04 70 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000208DAD2E9F0, 16 bytes long.
 Data: <&#224; p&#154;&#247;           > E0 02 70 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000208DAD2EA40, 16 bytes long.
 Data: <  p&#154;&#247;           > 10 04 70 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000208DAD2F530, 16 bytes long.
 Data: <p p&#154;&#247;           > 70 04 70 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000208DAD2EC70, 16 bytes long.
 Data: < &#192;n&#154;&#247;           > 18 C0 6E 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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