Task 38688925

Name test_895-GPUGRID_TEST_ATM_40STEP_20261023-31-40-RND3067_0
Workunit 31630218
Created 28 Oct 2026, 17:02:25 UTC
Sent 28 Oct 2026, 17:02:29 UTC
Report deadline 2 Nov 2026, 17:02:29 UTC
Received 28 Oct 2026, 18:09:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 644191
Run time 39 min 1 sec
CPU time 35 min 17 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,717.53 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 690.71 MB
Peak swap size 3.71 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
18:31:09 (20436): wrapper (7.9.26016): starting
18:31:09 (20436): 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
18:31:11 (20436): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:31:11 (20436): 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\5\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\5\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
19:09:05 (20436): C:/Windows/system32/cmd.exe exited; CPU time 2117.406250
19:09:05 (20436): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 33643349 bytes.
Dumping objects ->
{3835287} normal block at 0x000001947E0B4E20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x000001947E0B50C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x000001947E0B4DB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835254} normal block at 0x000001947E0B51A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835243} normal block at 0x000001947E0B5280, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835212} normal block at 0x000001947FDB6C10, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835201} normal block at 0x000001947E09DC30, 235 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) : {3835198} normal block at 0x000001947E0AD7B0, 8 bytes long.
 Data: <  X~&#148;   > 00 00 58 7E 94 01 00 00 
{3834575} normal block at 0x000001947E09DD60, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000001947E0AD8A0, 8 bytes long.
 Data: <&#160;K&#225; &#148;   > A0 4B E1 7F 94 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001947E0B1D70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001947E0A64E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000001947E0B5D30, 16 bytes long.
 Data: <&#168;l ~&#148;           > A8 6C 0B 7E 94 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001947E0B5B00, 16 bytes long.
 Data: < l ~&#148;           > 80 6C 0B 7E 94 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001947E0AF4A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000001947E0B6780, 16 bytes long.
 Data: <Xl ~&#148;           > 58 6C 0B 7E 94 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001947E0B62D0, 16 bytes long.
 Data: <0l ~&#148;           > 30 6C 0B 7E 94 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001947E0B61E0, 16 bytes long.
 Data: < l ~&#148;           > 08 6C 0B 7E 94 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001947E0B5F60, 16 bytes long.
 Data: <&#224;k ~&#148;           > E0 6B 0B 7E 94 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001947E0B53D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000001947E0B5AB0, 16 bytes long.
 Data: <&#232;&#241;	~&#148;           > E8 F1 09 7E 94 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001947E0AFF80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000001947E0B6870, 16 bytes long.
 Data: <&#192;&#241;	~&#148;           > C0 F1 09 7E 94 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001947E0B6550, 16 bytes long.
 Data: < &#241;	~&#148;           > 98 F1 09 7E 94 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001947E0B6730, 16 bytes long.
 Data: <p&#241;	~&#148;           > 70 F1 09 7E 94 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001947E0B66E0, 16 bytes long.
 Data: <H&#241;	~&#148;           > 48 F1 09 7E 94 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001947E0B6820, 16 bytes long.
 Data: < &#241;	~&#148;           > 20 F1 09 7E 94 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001947E0B5D80, 16 bytes long.
 Data: <&#248;&#240;	~&#148;           > F8 F0 09 7E 94 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001947E0B0100, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000001947E0B5CE0, 16 bytes long.
 Data: <&#208;&#240;	~&#148;           > D0 F0 09 7E 94 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001947E09F0D0, 320 bytes long.
 Data: <&#224;\ ~&#148;      ~&#148;   > E0 5C 0B 7E 94 01 00 00 00 01 0B 7E 94 01 00 00 
{269} normal block at 0x000001947E0B5E70, 16 bytes long.
 Data: <&#192;k ~&#148;           > C0 6B 0B 7E 94 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001947E0B5F10, 16 bytes long.
 Data: < k ~&#148;           > 98 6B 0B 7E 94 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001947E0AF680, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000001947E0B6320, 16 bytes long.
 Data: <pk ~&#148;           > 70 6B 0B 7E 94 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001947E0AFCE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000001947E0B6690, 16 bytes long.
 Data: <&#184;j ~&#148;           > B8 6A 0B 7E 94 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001947E0B5A60, 16 bytes long.
 Data: < j ~&#148;           > 90 6A 0B 7E 94 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001947E0B6280, 16 bytes long.
 Data: <hj ~&#148;           > 68 6A 0B 7E 94 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001947E0B67D0, 16 bytes long.
 Data: <@j ~&#148;           > 40 6A 0B 7E 94 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001947E0B6640, 16 bytes long.
 Data: < j ~&#148;           > 18 6A 0B 7E 94 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001947E0B6500, 16 bytes long.
 Data: <&#240;i ~&#148;           > F0 69 0B 7E 94 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001947E0B5C40, 16 bytes long.
 Data: <&#224;O ~&#148;           > E0 4F 0B 7E 94 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001947E0B4FE0, 40 bytes long.
 Data: <@\ ~&#148;    l&#219; &#148;   > 40 5C 0B 7E 94 01 00 00 10 6C DB 7F 94 01 00 00 
{255} normal block at 0x000001947E0B5C90, 16 bytes long.
 Data: <&#208;i ~&#148;           > D0 69 0B 7E 94 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001947E0B5FB0, 16 bytes long.
 Data: <&#168;i ~&#148;           > A8 69 0B 7E 94 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001947E0AFDA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000001947E0B6190, 16 bytes long.
 Data: < i ~&#148;           > 80 69 0B 7E 94 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001947E0B6980, 992 bytes long.
 Data: < a ~&#148;   &#160;&#253; ~&#148;   > 90 61 0B 7E 94 01 00 00 A0 FD 0A 7E 94 01 00 00 
{87} normal block at 0x000001947E0AF6E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000001947E0ADE90, 16 bytes long.
 Data: < &#215;	~&#148;           > 00 D7 09 7E 94 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001947E09D700, 40 bytes long.
 Data: < &#222; ~&#148;   &#224;&#246; ~&#148;   > 90 DE 0A 7E 94 01 00 00 E0 F6 0A 7E 94 01 00 00 
{64} normal block at 0x000001947E0AE070, 16 bytes long.
 Data: < &#234;&#202;&#215;&#246;           > 80 EA CA D7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001947E0ADEE0, 16 bytes long.
 Data: <@&#233;&#202;&#215;&#246;           > 40 E9 CA D7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001947E0AE390, 16 bytes long.
 Data: <&#248;W&#199;&#215;&#246;           > F8 57 C7 D7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001947E0ADA80, 16 bytes long.
 Data: <&#216;W&#199;&#215;&#246;           > D8 57 C7 D7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001947E0AE200, 16 bytes long.
 Data: <P &#199;&#215;&#246;           > 50 04 C7 D7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001947E0ADF30, 16 bytes long.
 Data: <0 &#199;&#215;&#246;           > 30 04 C7 D7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001947E0ADC60, 16 bytes long.
 Data: <&#224; &#199;&#215;&#246;           > E0 02 C7 D7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001947E0ADCB0, 16 bytes long.
 Data: <  &#199;&#215;&#246;           > 10 04 C7 D7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001947E0AE160, 16 bytes long.
 Data: <p &#199;&#215;&#246;           > 70 04 C7 D7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001947E0AD580, 16 bytes long.
 Data: < &#192;&#197;&#215;&#246;           > 18 C0 C5 D7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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