Task 38673092

Name test_171-GPUGRID_TEST_ATM_40STEP_20261023-18-40-RND3116_0
Workunit 31615196
Created 26 Oct 2026, 1:26:53 UTC
Sent 26 Oct 2026, 1:26:58 UTC
Report deadline 31 Oct 2026, 1:26:58 UTC
Received 26 Oct 2026, 4:39:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649737
Run time 1 hours 3 min 5 sec
CPU time 1 hours 0 min 30 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,635.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 667.21 MB
Peak swap size 3.70 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:36:53 (21232): wrapper (7.9.26016): starting
16:36:53 (21232): 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
16:36:55 (21232): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:36:55 (21232): 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\1\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\1\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
17:38:40 (21232): C:/Windows/system32/cmd.exe exited; CPU time 3630.906250
17:38:40 (21232): 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: 60545837 bytes.
Dumping objects ->
{3835297} normal block at 0x000001E1DEFAACD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835286} normal block at 0x000001E1DEFAAB80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x000001E1DEFAB130, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835264} normal block at 0x000001E1DD34CBB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x000001E1DD34CB40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835222} normal block at 0x000001E1DEF4CA90, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x000001E1DEFAFC80, 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) : {3835208} normal block at 0x000001E1DD348A10, 8 bytes long.
 Data: <  &#206;&#222;&#225;   > 00 00 CE DE E1 01 00 00 
{3834578} normal block at 0x000001E1DEFAEE10, 102 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 0x000001E1DD348240, 8 bytes long.
 Data: <0&#151;&#250;&#222;&#225;   > 30 97 FA DE E1 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001E1DD351790, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E1DD3362E0, 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 0x000001E1DD353130, 16 bytes long.
 Data: <&#216;M5&#221;&#225;           > D8 4D 35 DD E1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E1DD353630, 16 bytes long.
 Data: <&#176;M5&#221;&#225;           > B0 4D 35 DD E1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E1DD34E3C0, 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 0x000001E1DD3535E0, 16 bytes long.
 Data: < M5&#221;&#225;           > 88 4D 35 DD E1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E1DD352FF0, 16 bytes long.
 Data: <`M5&#221;&#225;           > 60 4D 35 DD E1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E1DD352910, 16 bytes long.
 Data: <8M5&#221;&#225;           > 38 4D 35 DD E1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E1DD353540, 16 bytes long.
 Data: < M5&#221;&#225;           > 10 4D 35 DD E1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E1DD34CEC0, 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 0x000001E1DD3532C0, 16 bytes long.
 Data: <H&#222;4&#221;&#225;           > 48 DE 34 DD E1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E1DD34ECC0, 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 0x000001E1DD352EB0, 16 bytes long.
 Data: < &#222;4&#221;&#225;           > 20 DE 34 DD E1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E1DD352D20, 16 bytes long.
 Data: <&#248;&#221;4&#221;&#225;           > F8 DD 34 DD E1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E1DD353590, 16 bytes long.
 Data: <&#208;&#221;4&#221;&#225;           > D0 DD 34 DD E1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E1DD352BE0, 16 bytes long.
 Data: <&#168;&#221;4&#221;&#225;           > A8 DD 34 DD E1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E1DD352E60, 16 bytes long.
 Data: < &#221;4&#221;&#225;           > 80 DD 34 DD E1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E1DD3528C0, 16 bytes long.
 Data: <X&#221;4&#221;&#225;           > 58 DD 34 DD E1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E1DD34E060, 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 0x000001E1DD3526E0, 16 bytes long.
 Data: <0&#221;4&#221;&#225;           > 30 DD 34 DD E1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E1DD34DD30, 320 bytes long.
 Data: <&#224;&5&#221;&#225;   `&#224;4&#221;&#225;   > E0 26 35 DD E1 01 00 00 60 E0 34 DD E1 01 00 00 
{271} normal block at 0x000001E1DD352E10, 16 bytes long.
 Data: <&#240;L5&#221;&#225;           > F0 4C 35 DD E1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E1DD353450, 16 bytes long.
 Data: <&#200;L5&#221;&#225;           > C8 4C 35 DD E1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E1DD34EDE0, 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 0x000001E1DD352CD0, 16 bytes long.
 Data: <&#160;L5&#221;&#225;           > A0 4C 35 DD E1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E1DD34E600, 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 0x000001E1DD352B90, 16 bytes long.
 Data: <&#232;K5&#221;&#225;           > E8 4B 35 DD E1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E1DD352B40, 16 bytes long.
 Data: <&#192;K5&#221;&#225;           > C0 4B 35 DD E1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E1DD352C30, 16 bytes long.
 Data: < K5&#221;&#225;           > 98 4B 35 DD E1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E1DD352FA0, 16 bytes long.
 Data: <pK5&#221;&#225;           > 70 4B 35 DD E1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E1DD3534A0, 16 bytes long.
 Data: <HK5&#221;&#225;           > 48 4B 35 DD E1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E1DD352C80, 16 bytes long.
 Data: < K5&#221;&#225;           > 20 4B 35 DD E1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E1DD3530E0, 16 bytes long.
 Data: <&#240;&#208;4&#221;&#225;           > F0 D0 34 DD E1 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E1DD34D0F0, 40 bytes long.
 Data: <&#224;05&#221;&#225;    &#202;&#244;&#222;&#225;   > E0 30 35 DD E1 01 00 00 90 CA F4 DE E1 01 00 00 
{257} normal block at 0x000001E1DD353270, 16 bytes long.
 Data: < K5&#221;&#225;           > 00 4B 35 DD E1 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001E1DD352DC0, 16 bytes long.
 Data: <&#216;J5&#221;&#225;           > D8 4A 35 DD E1 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001E1DD34E000, 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 0x000001E1DD353400, 16 bytes long.
 Data: <&#176;J5&#221;&#225;           > B0 4A 35 DD E1 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001E1DD354AB0, 992 bytes long.
 Data: < 45&#221;&#225;    &#224;4&#221;&#225;   > 00 34 35 DD E1 01 00 00 00 E0 34 DD E1 01 00 00 
{89} normal block at 0x000001E1DD34E540, 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 0x000001E1DD3487E0, 16 bytes long.
 Data: <p&#205;4&#221;&#225;           > 70 CD 34 DD E1 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001E1DD34CD70, 40 bytes long.
 Data: <&#224;&#135;4&#221;&#225;   @&#229;4&#221;&#225;   > E0 87 34 DD E1 01 00 00 40 E5 34 DD E1 01 00 00 
{66} normal block at 0x000001E1DD347E80, 16 bytes long.
 Data: < &#234;C&#252;&#246;           > 80 EA 43 FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E1DD348790, 16 bytes long.
 Data: <@&#233;C&#252;&#246;           > 40 E9 43 FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E1DD348510, 16 bytes long.
 Data: <&#248;W@&#252;&#246;           > F8 57 40 FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E1DD348880, 16 bytes long.
 Data: <&#216;W@&#252;&#246;           > D8 57 40 FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E1DD347DE0, 16 bytes long.
 Data: <P @&#252;&#246;           > 50 04 40 FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E1DD347E30, 16 bytes long.
 Data: <0 @&#252;&#246;           > 30 04 40 FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E1DD3489C0, 16 bytes long.
 Data: <&#224; @&#252;&#246;           > E0 02 40 FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E1DD348970, 16 bytes long.
 Data: <  @&#252;&#246;           > 10 04 40 FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001E1DD348740, 16 bytes long.
 Data: <p @&#252;&#246;           > 70 04 40 FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001E1DD348330, 16 bytes long.
 Data: < &#192;>&#252;&#246;           > 18 C0 3E FC F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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