Task 38679717

Name test_870-GPUGRID_TEST_ATM_40STEP_20261023-35-40-RND2021_0
Workunit 31621481
Created 26 Oct 2026, 21:30:18 UTC
Sent 26 Oct 2026, 21:30:20 UTC
Report deadline 31 Oct 2026, 21:30:20 UTC
Received 26 Oct 2026, 22:28:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 616686
Run time 50 min 34 sec
CPU time 40 min 49 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,849.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 740.11 MB
Peak swap size 9.92 GB
Peak disk usage 3.49 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
17:37:11 (26992): wrapper (7.9.26016): starting
17:37:11 (26992): 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
17:37:13 (26992): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:37:13 (26992): 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\0\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\0\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
18:26:03 (26992): C:/Windows/system32/cmd.exe exited; CPU time 2449.421875
18:26:03 (26992): 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: 68431965 bytes.
Dumping objects ->
{3835431} normal block at 0x000001B937009550, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835420} normal block at 0x000001B937009A20, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835409} normal block at 0x000001B937009DA0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835398} normal block at 0x000001B9351E1820, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835387} normal block at 0x000001B9351E1350, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835356} normal block at 0x000001B936FAC690, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835343} normal block at 0x000001B9351DB570, 8 bytes long.
 Data: <  &#211;6&#185;   > 00 00 D3 36 B9 01 00 00 
{3833957} normal block at 0x000001B9351DB2F0, 8 bytes long.
 Data: <`  7&#185;   > 60 80 0C 37 B9 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001B9351CFF60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B9351CC8B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001B9351E39A0, 16 bytes long.
 Data: < E 5&#185;           > 18 45 1E 35 B9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B9351E3590, 16 bytes long.
 Data: <&#240;D 5&#185;           > F0 44 1E 35 B9 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B9351DD220, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001B9351E3A90, 16 bytes long.
 Data: <&#200;D 5&#185;           > C8 44 1E 35 B9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B9351E2EB0, 16 bytes long.
 Data: <&#160;D 5&#185;           > A0 44 1E 35 B9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B9351E3540, 16 bytes long.
 Data: <xD 5&#185;           > 78 44 1E 35 B9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B9351E3310, 16 bytes long.
 Data: <PD 5&#185;           > 50 44 1E 35 B9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B9351E1200, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001B9351E3950, 16 bytes long.
 Data: <&#200;&#224; 5&#185;           > C8 E0 1C 35 B9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B9351DD880, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001B9351E3770, 16 bytes long.
 Data: <&#160;&#224; 5&#185;           > A0 E0 1C 35 B9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B9351E2E60, 16 bytes long.
 Data: <x&#224; 5&#185;           > 78 E0 1C 35 B9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B9351E2C80, 16 bytes long.
 Data: <P&#224; 5&#185;           > 50 E0 1C 35 B9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B9351E30E0, 16 bytes long.
 Data: <(&#224; 5&#185;           > 28 E0 1C 35 B9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B9351E2E10, 16 bytes long.
 Data: < &#224; 5&#185;           > 00 E0 1C 35 B9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B9351E34F0, 16 bytes long.
 Data: <&#216;&#223; 5&#185;           > D8 DF 1C 35 B9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B9351DD0A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001B9351E2DC0, 16 bytes long.
 Data: <&#176;&#223; 5&#185;           > B0 DF 1C 35 B9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B9351CDFB0, 320 bytes long.
 Data: <&#192;- 5&#185;   &#160;&#208; 5&#185;   > C0 2D 1E 35 B9 01 00 00 A0 D0 1D 35 B9 01 00 00 
{274} normal block at 0x000001B9351E3400, 16 bytes long.
 Data: <0D 5&#185;           > 30 44 1E 35 B9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B9351E3720, 16 bytes long.
 Data: < D 5&#185;           > 08 44 1E 35 B9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B9351DCF80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001B9351E3B80, 16 bytes long.
 Data: <&#224;C 5&#185;           > E0 43 1E 35 B9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B9351DD040, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001B9351E36D0, 16 bytes long.
 Data: <(C 5&#185;           > 28 43 1E 35 B9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B9351E3900, 16 bytes long.
 Data: < C 5&#185;           > 00 43 1E 35 B9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B9351E38B0, 16 bytes long.
 Data: <&#216;B 5&#185;           > D8 42 1E 35 B9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B9351E3680, 16 bytes long.
 Data: <&#176;B 5&#185;           > B0 42 1E 35 B9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B9351E3450, 16 bytes long.
 Data: < B 5&#185;           > 88 42 1E 35 B9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B9351E3270, 16 bytes long.
 Data: <`B 5&#185;           > 60 42 1E 35 B9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B9351E2D70, 16 bytes long.
 Data: <0  5&#185;           > 30 14 1E 35 B9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B9351E1430, 40 bytes long.
 Data: <p- 5&#185;    &#198;&#250;6&#185;   > 70 2D 1E 35 B9 01 00 00 90 C6 FA 36 B9 01 00 00 
{260} normal block at 0x000001B9351E2D20, 16 bytes long.
 Data: <@B 5&#185;           > 40 42 1E 35 B9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B9351E3810, 16 bytes long.
 Data: < B 5&#185;           > 18 42 1E 35 B9 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B9351DD1C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001B9351E3860, 16 bytes long.
 Data: <&#240;A 5&#185;           > F0 41 1E 35 B9 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001B9351E41F0, 992 bytes long.
 Data: <`8 5&#185;   &#192;&#209; 5&#185;   > 60 38 1E 35 B9 01 00 00 C0 D1 1D 35 B9 01 00 00 
{92} normal block at 0x000001B9351DDAC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001B9351DAEE0, 16 bytes long.
 Data: <&#224;  5&#185;           > E0 12 1E 35 B9 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001B9351E12E0, 40 bytes long.
 Data: <&#224;&#174; 5&#185;   &#192;&#218; 5&#185;   > E0 AE 1D 35 B9 01 00 00 C0 DA 1D 35 B9 01 00 00 
{69} normal block at 0x000001B9351DB700, 16 bytes long.
 Data: < &#234;YF&#247;           > 80 EA 59 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B9351DB520, 16 bytes long.
 Data: <@&#233;YF&#247;           > 40 E9 59 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B9351DADF0, 16 bytes long.
 Data: <&#248;WVF&#247;           > F8 57 56 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B9351DB980, 16 bytes long.
 Data: <&#216;WVF&#247;           > D8 57 56 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B9351DBA20, 16 bytes long.
 Data: <P VF&#247;           > 50 04 56 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B9351DB340, 16 bytes long.
 Data: <0 VF&#247;           > 30 04 56 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B9351DB6B0, 16 bytes long.
 Data: <&#224; VF&#247;           > E0 02 56 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B9351DAB70, 16 bytes long.
 Data: <  VF&#247;           > 10 04 56 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B9351DB840, 16 bytes long.
 Data: <p VF&#247;           > 70 04 56 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B9351DB610, 16 bytes long.
 Data: < &#192;TF&#247;           > 18 C0 54 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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