Task 38700010

Name test_153-GPUGRID_TEST_ATM_40STEP_20261023-38-40-RND3779_0
Workunit 31640349
Created 6 Nov 2026, 13:28:58 UTC
Sent 6 Nov 2026, 13:29:07 UTC
Report deadline 11 Nov 2026, 13:29:07 UTC
Received 6 Nov 2026, 14:44:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 596137
Run time 1 hours 13 min 57 sec
CPU time 1 hours 9 min 16 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 15,670.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 699.08 MB
Peak swap size 3.86 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:31:21 (11040): wrapper (7.9.26016): starting
14:31:21 (11040): 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
14:31:24 (11040): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:31:24 (11040): 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
15:43:25 (11040): C:/Windows/system32/cmd.exe exited; CPU time 4156.000000
15:43:25 (11040): 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: 52899243 bytes.
Dumping objects ->
{3835420} normal block at 0x000001C8AA60A200, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835409} normal block at 0x000001C8AA60A040, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835398} normal block at 0x000001C8AA60A190, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835387} normal block at 0x000001C8AA60A510, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835376} normal block at 0x000001C8A8A1CEC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835345} normal block at 0x000001C8AA5AD4B0, 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) : {3835332} normal block at 0x000001C8A8A18450, 8 bytes long.
 Data: <  O&#170;&#200;   > 00 00 4F AA C8 01 00 00 
{3833953} normal block at 0x000001C8A8A18860, 8 bytes long.
 Data: < &#139;`&#170;&#200;   > 80 8B 60 AA C8 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001C8A8A22CD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C8A8A0CA00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001C8A8A24620, 16 bytes long.
 Data: < O &#168;&#200;           > 08 4F A2 A8 C8 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C8A8A24B20, 16 bytes long.
 Data: <&#224;N &#168;&#200;           > E0 4E A2 A8 C8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C8A8A1E3D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001C8A8A24AD0, 16 bytes long.
 Data: <&#184;N &#168;&#200;           > B8 4E A2 A8 C8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C8A8A24B70, 16 bytes long.
 Data: < N &#168;&#200;           > 90 4E A2 A8 C8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C8A8A243A0, 16 bytes long.
 Data: <hN &#168;&#200;           > 68 4E A2 A8 C8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C8A8A23EA0, 16 bytes long.
 Data: <@N &#168;&#200;           > 40 4E A2 A8 C8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C8A8A1D2B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001C8A8A23E50, 16 bytes long.
 Data: < &#224; &#168;&#200;           > 08 E0 A1 A8 C8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C8A8A1E910, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001C8A8A24490, 16 bytes long.
 Data: <&#224;&#223; &#168;&#200;           > E0 DF A1 A8 C8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C8A8A24170, 16 bytes long.
 Data: <&#184;&#223; &#168;&#200;           > B8 DF A1 A8 C8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C8A8A24120, 16 bytes long.
 Data: < &#223; &#168;&#200;           > 90 DF A1 A8 C8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C8A8A24A30, 16 bytes long.
 Data: <h&#223; &#168;&#200;           > 68 DF A1 A8 C8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C8A8A24350, 16 bytes long.
 Data: <@&#223; &#168;&#200;           > 40 DF A1 A8 C8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C8A8A249E0, 16 bytes long.
 Data: < &#223; &#168;&#200;           > 18 DF A1 A8 C8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C8A8A1E7F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001C8A8A24300, 16 bytes long.
 Data: <&#240;&#222; &#168;&#200;           > F0 DE A1 A8 C8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C8A8A1DEF0, 320 bytes long.
 Data: < C &#168;&#200;   &#240;&#231; &#168;&#200;   > 00 43 A2 A8 C8 01 00 00 F0 E7 A1 A8 C8 01 00 00 
{272} normal block at 0x000001C8A8A24A80, 16 bytes long.
 Data: < N &#168;&#200;           > 20 4E A2 A8 C8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C8A8A24260, 16 bytes long.
 Data: <&#248;M &#168;&#200;           > F8 4D A2 A8 C8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C8A8A1EAF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001C8A8A24990, 16 bytes long.
 Data: <&#208;M &#168;&#200;           > D0 4D A2 A8 C8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C8A8A1EB50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001C8A8A242B0, 16 bytes long.
 Data: < M &#168;&#200;           > 18 4D A2 A8 C8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C8A8A248F0, 16 bytes long.
 Data: <&#240;L &#168;&#200;           > F0 4C A2 A8 C8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C8A8A24940, 16 bytes long.
 Data: <&#200;L &#168;&#200;           > C8 4C A2 A8 C8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C8A8A23DB0, 16 bytes long.
 Data: <&#160;L &#168;&#200;           > A0 4C A2 A8 C8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C8A8A23C20, 16 bytes long.
 Data: <xL &#168;&#200;           > 78 4C A2 A8 C8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C8A8A248A0, 16 bytes long.
 Data: <PL &#168;&#200;           > 50 4C A2 A8 C8 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C8A8A24850, 16 bytes long.
 Data: <&#208;&#209; &#168;&#200;           > D0 D1 A1 A8 C8 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C8A8A1D1D0, 40 bytes long.
 Data: <PH &#168;&#200;   &#176;&#212;Z&#170;&#200;   > 50 48 A2 A8 C8 01 00 00 B0 D4 5A AA C8 01 00 00 
{258} normal block at 0x000001C8A8A24210, 16 bytes long.
 Data: <0L &#168;&#200;           > 30 4C A2 A8 C8 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001C8A8A241C0, 16 bytes long.
 Data: < L &#168;&#200;           > 08 4C A2 A8 C8 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001C8A8A1E490, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001C8A8A24800, 16 bytes long.
 Data: <&#224;K &#168;&#200;           > E0 4B A2 A8 C8 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001C8A8A24BE0, 992 bytes long.
 Data: < H &#168;&#200;    &#228; &#168;&#200;   > 00 48 A2 A8 C8 01 00 00 90 E4 A1 A8 C8 01 00 00 
{90} normal block at 0x000001C8A8A1E430, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001C8A8A18B30, 16 bytes long.
 Data: <`&#209; &#168;&#200;           > 60 D1 A1 A8 C8 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001C8A8A1D160, 40 bytes long.
 Data: <0&#139; &#168;&#200;   0&#228; &#168;&#200;   > 30 8B A1 A8 C8 01 00 00 30 E4 A1 A8 C8 01 00 00 
{67} normal block at 0x000001C8A8A18C70, 16 bytes long.
 Data: < &#234;&#139;&#223;&#246;           > 80 EA 8B DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C8A8A18630, 16 bytes long.
 Data: <@&#233;&#139;&#223;&#246;           > 40 E9 8B DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C8A8A182C0, 16 bytes long.
 Data: <&#248;W &#223;&#246;           > F8 57 88 DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C8A8A183B0, 16 bytes long.
 Data: <&#216;W &#223;&#246;           > D8 57 88 DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C8A8A18540, 16 bytes long.
 Data: <P  &#223;&#246;           > 50 04 88 DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C8A8A180E0, 16 bytes long.
 Data: <0  &#223;&#246;           > 30 04 88 DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C8A8A18810, 16 bytes long.
 Data: <&#224;  &#223;&#246;           > E0 02 88 DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C8A8A18C20, 16 bytes long.
 Data: <   &#223;&#246;           > 10 04 88 DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001C8A8A18090, 16 bytes long.
 Data: <p  &#223;&#246;           > 70 04 88 DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001C8A8A17FA0, 16 bytes long.
 Data: < &#192;&#134;&#223;&#246;           > 18 C0 86 DF F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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