Task 38682240

Name test_669-GPUGRID_TEST_ATM_40STEP_20261023-17-40-RND6278_1
Workunit 31621901
Created 27 Oct 2026, 7:05:34 UTC
Sent 27 Oct 2026, 7:05:38 UTC
Report deadline 1 Nov 2026, 7:05:38 UTC
Received 27 Oct 2026, 15:15:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647027
Run time 2 hours 55 min 33 sec
CPU time 2 hours 52 min 12 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,809.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 644.99 MB
Peak swap size 12.67 GB
Peak disk usage 4.19 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
13:21:17 (1112): wrapper (7.9.26016): starting
13:21:17 (1112): 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
13:21:18 (1112): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:21:18 (1112): 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\49\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\49\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
16:14:44 (1112): C:/Windows/system32/cmd.exe exited; CPU time 10332.359375
16:14:44 (1112): called boinc_finish(0)
0 bytes in 0 Free Blocks.
546 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: 135739355 bytes.
Dumping objects ->
{3835251} normal block at 0x000001FA4DEF0ED0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x000001FA4DEF08B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x000001FA4DEF0E60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835218} normal block at 0x000001FA4DEF0A00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x000001FA4DEF0FB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835176} normal block at 0x000001FA4DFE54F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835165} normal block at 0x000001FA4C32CC20, 145 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) : {3835162} normal block at 0x000001FA4C2D6460, 8 bytes long.
 Data: <  'L&#250;   > 00 00 27 4C FA 01 00 00 
{3834552} normal block at 0x000001FA4C32C670, 145 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000001FA4C2D6D20, 8 bytes long.
 Data: <   N&#250;   > 10 17 04 4E FA 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001FA4C2E1130, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FA4C2DC400, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001FA4C2E2D50, 16 bytes long.
 Data: <(6.L&#250;           > 28 36 2E 4C FA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FA4C2E28F0, 16 bytes long.
 Data: < 6.L&#250;           > 00 36 2E 4C FA 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FA4C2DCAA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001FA4C2E28A0, 16 bytes long.
 Data: <&#216;5.L&#250;           > D8 35 2E 4C FA 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FA4C2E21C0, 16 bytes long.
 Data: <&#176;5.L&#250;           > B0 35 2E 4C FA 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FA4C2E2D00, 16 bytes long.
 Data: < 5.L&#250;           > 88 35 2E 4C FA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FA4C2E25D0, 16 bytes long.
 Data: <`5.L&#250;           > 60 35 2E 4C FA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FA4C2DB0E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001FA4C2E2440, 16 bytes long.
 Data: <&#216;[,L&#250;           > D8 5B 2C 4C FA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FA4C2DC920, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001FA4C2E2490, 16 bytes long.
 Data: <&#176;[,L&#250;           > B0 5B 2C 4C FA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FA4C2E2CB0, 16 bytes long.
 Data: < [,L&#250;           > 88 5B 2C 4C FA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FA4C2E2B70, 16 bytes long.
 Data: <`[,L&#250;           > 60 5B 2C 4C FA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FA4C2E1F40, 16 bytes long.
 Data: <8[,L&#250;           > 38 5B 2C 4C FA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FA4C2E2E90, 16 bytes long.
 Data: < [,L&#250;           > 10 5B 2C 4C FA 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FA4C2E2AD0, 16 bytes long.
 Data: <&#232;Z,L&#250;           > E8 5A 2C 4C FA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FA4C2DC800, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{272} normal block at 0x000001FA4C2E2670, 16 bytes long.
 Data: <&#192;Z,L&#250;           > C0 5A 2C 4C FA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FA4C2C5AC0, 320 bytes long.
 Data: <p&.L&#250;    &#200;-L&#250;   > 70 26 2E 4C FA 01 00 00 00 C8 2D 4C FA 01 00 00 
{270} normal block at 0x000001FA4C2E2C60, 16 bytes long.
 Data: <@5.L&#250;           > 40 35 2E 4C FA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FA4C2E2120, 16 bytes long.
 Data: < 5.L&#250;           > 18 35 2E 4C FA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FA4C2DCDA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001FA4C2E2B20, 16 bytes long.
 Data: <&#240;4.L&#250;           > F0 34 2E 4C FA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FA4C2DC680, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001FA4C2E2BC0, 16 bytes long.
 Data: <84.L&#250;           > 38 34 2E 4C FA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FA4C2E2A80, 16 bytes long.
 Data: < 4.L&#250;           > 10 34 2E 4C FA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FA4C2E23F0, 16 bytes long.
 Data: <&#232;3.L&#250;           > E8 33 2E 4C FA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FA4C2E22B0, 16 bytes long.
 Data: <&#192;3.L&#250;           > C0 33 2E 4C FA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FA4C2E2710, 16 bytes long.
 Data: < 3.L&#250;           > 98 33 2E 4C FA 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001FA4C2E2DF0, 16 bytes long.
 Data: <p3.L&#250;           > 70 33 2E 4C FA 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001FA4C2E2DA0, 16 bytes long.
 Data: <&#240;&#179;-L&#250;           > F0 B3 2D 4C FA 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001FA4C2DB3F0, 40 bytes long.
 Data: <&#160;-.L&#250;   &#240;T&#254;M&#250;   > A0 2D 2E 4C FA 01 00 00 F0 54 FE 4D FA 01 00 00 
{256} normal block at 0x000001FA4C2E2850, 16 bytes long.
 Data: <P3.L&#250;           > 50 33 2E 4C FA 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001FA4C2E2800, 16 bytes long.
 Data: <(3.L&#250;           > 28 33 2E 4C FA 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001FA4C2DC7A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001FA4C2E2170, 16 bytes long.
 Data: < 3.L&#250;           > 00 33 2E 4C FA 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001FA4C2E3300, 992 bytes long.
 Data: <p!.L&#250;   &#160;&#199;-L&#250;   > 70 21 2E 4C FA 01 00 00 A0 C7 2D 4C FA 01 00 00 
{88} normal block at 0x000001FA4C2DC620, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001FA4C2D6730, 16 bytes long.
 Data: <0&#178;-L&#250;           > 30 B2 2D 4C FA 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001FA4C2DB230, 40 bytes long.
 Data: <0g-L&#250;    &#198;-L&#250;   > 30 67 2D 4C FA 01 00 00 20 C6 2D 4C FA 01 00 00 
{65} normal block at 0x000001FA4C2D6690, 16 bytes long.
 Data: < &#234;&#244;&#181;&#246;           > 80 EA F4 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FA4C2D6AA0, 16 bytes long.
 Data: <@&#233;&#244;&#181;&#246;           > 40 E9 F4 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FA4C2D6CD0, 16 bytes long.
 Data: <&#248;W&#241;&#181;&#246;           > F8 57 F1 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FA4C2D6910, 16 bytes long.
 Data: <&#216;W&#241;&#181;&#246;           > D8 57 F1 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FA4C2D6FA0, 16 bytes long.
 Data: <P &#241;&#181;&#246;           > 50 04 F1 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001FA4C2D72C0, 16 bytes long.
 Data: <0 &#241;&#181;&#246;           > 30 04 F1 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001FA4C2D6AF0, 16 bytes long.
 Data: <&#224; &#241;&#181;&#246;           > E0 02 F1 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001FA4C2D7270, 16 bytes long.
 Data: <  &#241;&#181;&#246;           > 10 04 F1 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001FA4C2D63C0, 16 bytes long.
 Data: <p &#241;&#181;&#246;           > 70 04 F1 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001FA4C2D6B40, 16 bytes long.
 Data: < &#192;&#239;&#181;&#246;           > 18 C0 EF B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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