Task 38685779

Name test_536-GPUGRID_TEST_ATM_40STEP_20261023-26-40-RND4289_0
Workunit 31627237
Created 27 Oct 2026, 22:53:31 UTC
Sent 27 Oct 2026, 22:53:36 UTC
Report deadline 1 Nov 2026, 22:53:36 UTC
Received 28 Oct 2026, 0:09:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648534
Run time 25 min 9 sec
CPU time 25 min 9 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 56,774.19 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 750.08 MB
Peak swap size 11.54 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
00:42:12 (2540): wrapper (7.9.26016): starting
00:42:12 (2540): 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
00:42:13 (2540): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:42:13 (2540): 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\16\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\16\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
01:09:05 (2540): C:/Windows/system32/cmd.exe exited; CPU time 1509.359375
01:09:05 (2540): 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: 36486225 bytes.
Dumping objects ->
{3835281} normal block at 0x000001CFE308B880, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835270} normal block at 0x000001CFE308ACB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835259} normal block at 0x000001CFE308B420, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835248} normal block at 0x000001CFE13A2C30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835237} normal block at 0x000001CFE13A32C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835206} normal block at 0x000001CFE30D75A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835195} normal block at 0x000001CFE30ED340, 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) : {3835192} normal block at 0x000001CFE139E0A0, 8 bytes long.
 Data: <  2&#225;&#207;   > 00 00 32 E1 CF 01 00 00 
{3834568} normal block at 0x000001CFE30EC6E0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001CFE139EBE0, 8 bytes long.
 Data: <&#240;&#219;8&#225;&#207;   > F0 DB 38 E1 CF 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001CFE1396B40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001CFE1397BE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001CFE13A3D80, 16 bytes long.
 Data: <&#184;J:&#225;&#207;           > B8 4A 3A E1 CF 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001CFE13A3C40, 16 bytes long.
 Data: < J:&#225;&#207;           > 90 4A 3A E1 CF 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001CFE139F120, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001CFE13A3BA0, 16 bytes long.
 Data: <hJ:&#225;&#207;           > 68 4A 3A E1 CF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CFE13A3B00, 16 bytes long.
 Data: <@J:&#225;&#207;           > 40 4A 3A E1 CF 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CFE13A36F0, 16 bytes long.
 Data: < J:&#225;&#207;           > 18 4A 3A E1 CF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CFE13A3600, 16 bytes long.
 Data: <&#240;I:&#225;&#207;           > F0 49 3A E1 CF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CFE13A2FB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001CFE13A3510, 16 bytes long.
 Data: <&#216;&#242;8&#225;&#207;           > D8 F2 38 E1 CF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CFE139FAE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001CFE13A39C0, 16 bytes long.
 Data: <&#176;&#242;8&#225;&#207;           > B0 F2 38 E1 CF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CFE13A3470, 16 bytes long.
 Data: < &#242;8&#225;&#207;           > 88 F2 38 E1 CF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CFE13A3790, 16 bytes long.
 Data: <`&#242;8&#225;&#207;           > 60 F2 38 E1 CF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CFE13A3970, 16 bytes long.
 Data: <8&#242;8&#225;&#207;           > 38 F2 38 E1 CF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CFE13A40F0, 16 bytes long.
 Data: < &#242;8&#225;&#207;           > 10 F2 38 E1 CF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CFE13A3920, 16 bytes long.
 Data: <&#232;&#241;8&#225;&#207;           > E8 F1 38 E1 CF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CFE139F3C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001CFE13A3A10, 16 bytes long.
 Data: <&#192;&#241;8&#225;&#207;           > C0 F1 38 E1 CF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CFE138F1C0, 320 bytes long.
 Data: < ::&#225;&#207;   &#192;&#243;9&#225;&#207;   > 10 3A 3A E1 CF 01 00 00 C0 F3 39 E1 CF 01 00 00 
{277} normal block at 0x000001CFE13A3AB0, 16 bytes long.
 Data: <&#208;I:&#225;&#207;           > D0 49 3A E1 CF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CFE13A3420, 16 bytes long.
 Data: <&#168;I:&#225;&#207;           > A8 49 3A E1 CF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CFE139F000, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001CFE13A3B50, 16 bytes long.
 Data: < I:&#225;&#207;           > 80 49 3A E1 CF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CFE139F0C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001CFE13A34C0, 16 bytes long.
 Data: <&#200;H:&#225;&#207;           > C8 48 3A E1 CF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CFE13A3BF0, 16 bytes long.
 Data: <&#160;H:&#225;&#207;           > A0 48 3A E1 CF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CFE13A38D0, 16 bytes long.
 Data: <xH:&#225;&#207;           > 78 48 3A E1 CF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CFE13A4140, 16 bytes long.
 Data: <PH:&#225;&#207;           > 50 48 3A E1 CF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CFE13A3880, 16 bytes long.
 Data: <(H:&#225;&#207;           > 28 48 3A E1 CF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CFE13A3A60, 16 bytes long.
 Data: < H:&#225;&#207;           > 00 48 3A E1 CF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CFE13A37E0, 16 bytes long.
 Data: <@/:&#225;&#207;           > 40 2F 3A E1 CF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CFE13A2F40, 40 bytes long.
 Data: <&#224;7:&#225;&#207;   &#160;u &#227;&#207;   > E0 37 3A E1 CF 01 00 00 A0 75 0D E3 CF 01 00 00 
{263} normal block at 0x000001CFE13A36A0, 16 bytes long.
 Data: <&#224;G:&#225;&#207;           > E0 47 3A E1 CF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CFE13A35B0, 16 bytes long.
 Data: <&#184;G:&#225;&#207;           > B8 47 3A E1 CF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CFE139ED60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001CFE13A33D0, 16 bytes long.
 Data: < G:&#225;&#207;           > 90 47 3A E1 CF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CFE13A4790, 992 bytes long.
 Data: <&#208;3:&#225;&#207;   `&#237;9&#225;&#207;   > D0 33 3A E1 CF 01 00 00 60 ED 39 E1 CF 01 00 00 
{95} normal block at 0x000001CFE139EE20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001CFE139E820, 16 bytes long.
 Data: < 1:&#225;&#207;           > 00 31 3A E1 CF 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001CFE13A3100, 40 bytes long.
 Data: < &#232;9&#225;&#207;    &#238;9&#225;&#207;   > 20 E8 39 E1 CF 01 00 00 20 EE 39 E1 CF 01 00 00 
{72} normal block at 0x000001CFE139DFB0, 16 bytes long.
 Data: < &#234; i&#246;           > 80 EA 01 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001CFE139E500, 16 bytes long.
 Data: <@&#233; i&#246;           > 40 E9 01 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001CFE139E5F0, 16 bytes long.
 Data: <&#248;W&#254;h&#246;           > F8 57 FE 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001CFE139E690, 16 bytes long.
 Data: <&#216;W&#254;h&#246;           > D8 57 FE 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CFE139E050, 16 bytes long.
 Data: <P &#254;h&#246;           > 50 04 FE 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CFE139E640, 16 bytes long.
 Data: <0 &#254;h&#246;           > 30 04 FE 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CFE139E5A0, 16 bytes long.
 Data: <&#224; &#254;h&#246;           > E0 02 FE 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CFE139E230, 16 bytes long.
 Data: <  &#254;h&#246;           > 10 04 FE 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CFE139DC90, 16 bytes long.
 Data: <p &#254;h&#246;           > 70 04 FE 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CFE139E730, 16 bytes long.
 Data: < &#192;&#252;h&#246;           > 18 C0 FC 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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