Task 38678834

Name test_533-GPUGRID_TEST_ATM_40STEP_20261023-37-40-RND0638_0
Workunit 31620639
Created 26 Oct 2026, 18:37:47 UTC
Sent 26 Oct 2026, 18:37:55 UTC
Report deadline 31 Oct 2026, 18:37:55 UTC
Received 26 Oct 2026, 18:56:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654879
Run time 18 min 46 sec
CPU time 1 hours 29 min 20 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 84,053.55 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 745.28 MB
Peak swap size 13.16 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
19:39:18 (660): wrapper (7.9.26016): starting
19:39:18 (660): 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
19:39:19 (660): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:39:19 (660): 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\3\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\3\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
19:56:06 (660): C:/Windows/system32/cmd.exe exited; CPU time 5360.937500
19:56:06 (660): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 16576713 bytes.
Dumping objects ->
{3835018} normal block at 0x000001CDD979F1A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835007} normal block at 0x000001CDD979F980, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3834996} normal block at 0x000001CDD979F600, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3834985} normal block at 0x000001CDD979F280, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3834974} normal block at 0x000001CDD7B06B60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3834943} normal block at 0x000001CDD97EB4F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3834930} normal block at 0x000001CDD7AFD200, 8 bytes long.
 Data: <   &#215;&#205;   > 00 00 FF D7 CD 01 00 00 
{3833961} normal block at 0x000001CDD7AFDC50, 8 bytes long.
 Data: < J&#135;&#217;&#205;   > 80 4A 87 D9 CD 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001CDD7B00D90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001CDD7AF6040, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001CDD7B077D0, 16 bytes long.
 Data: < &#135;&#176;&#215;&#205;           > 98 87 B0 D7 CD 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001CDD7B083B0, 16 bytes long.
 Data: <p&#135;&#176;&#215;&#205;           > 70 87 B0 D7 CD 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001CDD7AFF960, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001CDD7B082C0, 16 bytes long.
 Data: <H&#135;&#176;&#215;&#205;           > 48 87 B0 D7 CD 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CDD7B08180, 16 bytes long.
 Data: < &#135;&#176;&#215;&#205;           > 20 87 B0 D7 CD 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CDD7B07550, 16 bytes long.
 Data: <&#248;&#134;&#176;&#215;&#205;           > F8 86 B0 D7 CD 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CDD7B07870, 16 bytes long.
 Data: <&#208;&#134;&#176;&#215;&#205;           > D0 86 B0 D7 CD 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CDD7B06C40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001CDD7B08220, 16 bytes long.
 Data: <&#232;&#231;&#175;&#215;&#205;           > E8 E7 AF D7 CD 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CDD7AFF600, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001CDD7B07AF0, 16 bytes long.
 Data: <&#192;&#231;&#175;&#215;&#205;           > C0 E7 AF D7 CD 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CDD7B07780, 16 bytes long.
 Data: < &#231;&#175;&#215;&#205;           > 98 E7 AF D7 CD 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CDD7B07DC0, 16 bytes long.
 Data: <p&#231;&#175;&#215;&#205;           > 70 E7 AF D7 CD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CDD7B07EB0, 16 bytes long.
 Data: <H&#231;&#175;&#215;&#205;           > 48 E7 AF D7 CD 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CDD7B07910, 16 bytes long.
 Data: < &#231;&#175;&#215;&#205;           > 20 E7 AF D7 CD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CDD7B07F50, 16 bytes long.
 Data: <&#248;&#230;&#175;&#215;&#205;           > F8 E6 AF D7 CD 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CDD7AFF240, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001CDD7B07690, 16 bytes long.
 Data: <&#208;&#230;&#175;&#215;&#205;           > D0 E6 AF D7 CD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CDD7AFE6D0, 320 bytes long.
 Data: < v&#176;&#215;&#205;   @&#242;&#175;&#215;&#205;   > 90 76 B0 D7 CD 01 00 00 40 F2 AF D7 CD 01 00 00 
{276} normal block at 0x000001CDD7B07AA0, 16 bytes long.
 Data: <&#176;&#134;&#176;&#215;&#205;           > B0 86 B0 D7 CD 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CDD7B07A50, 16 bytes long.
 Data: < &#134;&#176;&#215;&#205;           > 88 86 B0 D7 CD 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CDD7AFEEE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001CDD7B08090, 16 bytes long.
 Data: <`&#134;&#176;&#215;&#205;           > 60 86 B0 D7 CD 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CDD7AFF300, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001CDD7B08270, 16 bytes long.
 Data: <&#168;&#133;&#176;&#215;&#205;           > A8 85 B0 D7 CD 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CDD7B07E60, 16 bytes long.
 Data: < &#133;&#176;&#215;&#205;           > 80 85 B0 D7 CD 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CDD7B07E10, 16 bytes long.
 Data: <X&#133;&#176;&#215;&#205;           > 58 85 B0 D7 CD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CDD7B08400, 16 bytes long.
 Data: <0&#133;&#176;&#215;&#205;           > 30 85 B0 D7 CD 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CDD7B08130, 16 bytes long.
 Data: < &#133;&#176;&#215;&#205;           > 08 85 B0 D7 CD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CDD7B07D70, 16 bytes long.
 Data: <&#224;&#132;&#176;&#215;&#205;           > E0 84 B0 D7 CD 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CDD7B07A00, 16 bytes long.
 Data: <pn&#176;&#215;&#205;           > 70 6E B0 D7 CD 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CDD7B06E70, 40 bytes long.
 Data: < z&#176;&#215;&#205;   &#240;&#180;~&#217;&#205;   > 00 7A B0 D7 CD 01 00 00 F0 B4 7E D9 CD 01 00 00 
{262} normal block at 0x000001CDD7B07730, 16 bytes long.
 Data: <&#192;&#132;&#176;&#215;&#205;           > C0 84 B0 D7 CD 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CDD7B076E0, 16 bytes long.
 Data: < &#132;&#176;&#215;&#205;           > 98 84 B0 D7 CD 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001CDD7AFEDC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001CDD7B074B0, 16 bytes long.
 Data: <p&#132;&#176;&#215;&#205;           > 70 84 B0 D7 CD 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001CDD7B08470, 992 bytes long.
 Data: <&#176;t&#176;&#215;&#205;   &#192;&#237;&#175;&#215;&#205;   > B0 74 B0 D7 CD 01 00 00 C0 ED AF D7 CD 01 00 00 
{94} normal block at 0x000001CDD7AFEE80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001CDD7AFDF20, 16 bytes long.
 Data: <&#208;k&#176;&#215;&#205;           > D0 6B B0 D7 CD 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001CDD7B06BD0, 40 bytes long.
 Data: < &#223;&#175;&#215;&#205;    &#238;&#175;&#215;&#205;   > 20 DF AF D7 CD 01 00 00 80 EE AF D7 CD 01 00 00 
{71} normal block at 0x000001CDD7AFD1B0, 16 bytes long.
 Data: < &#234;&#159;7&#247;           > 80 EA 9F 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001CDD7AFDCF0, 16 bytes long.
 Data: <@&#233;&#159;7&#247;           > 40 E9 9F 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001CDD7AFD4D0, 16 bytes long.
 Data: <&#248;W&#156;7&#247;           > F8 57 9C 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CDD7AFD480, 16 bytes long.
 Data: <&#216;W&#156;7&#247;           > D8 57 9C 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CDD7AFD2A0, 16 bytes long.
 Data: <P &#156;7&#247;           > 50 04 9C 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CDD7AFDAC0, 16 bytes long.
 Data: <0 &#156;7&#247;           > 30 04 9C 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CDD7AFE0B0, 16 bytes long.
 Data: <&#224; &#156;7&#247;           > E0 02 9C 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CDD7AFDA70, 16 bytes long.
 Data: <  &#156;7&#247;           > 10 04 9C 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CDD7AFDED0, 16 bytes long.
 Data: <p &#156;7&#247;           > 70 04 9C 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CDD7AFD250, 16 bytes long.
 Data: < &#192;&#154;7&#247;           > 18 C0 9A 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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