Task 38684795

Name test_201-GPUGRID_TEST_ATM_40STEP_20261023-23-40-RND3663_0
Workunit 31626299
Created 27 Oct 2026, 18:00:18 UTC
Sent 27 Oct 2026, 18:00:25 UTC
Report deadline 1 Nov 2026, 18:00:25 UTC
Received 27 Oct 2026, 18:44:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 198644
Run time 43 min 22 sec
CPU time 43 min 4 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 44,609.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 734.55 MB
Peak swap size 13.00 GB
Peak disk usage 3.49 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
11:01:39 (7568): wrapper (7.9.26016): starting
11:01:39 (7568): 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
11:01:40 (7568): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:01:40 (7568): 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\2\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\2\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
11:43:57 (7568): C:/Windows/system32/cmd.exe exited; CPU time 2584.468750
11:43:57 (7568): 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: 28700049 bytes.
Dumping objects ->
{3835314} normal block at 0x000001EDB0FB4A10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835303} normal block at 0x000001EDB0FB49A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835292} normal block at 0x000001EDB0FB48C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835281} normal block at 0x000001EDB0FB4C40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835270} normal block at 0x000001EDB0FB4D90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835239} normal block at 0x000001EDB2DC7E00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x000001EDB2DDF150, 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) : {3835225} normal block at 0x000001EDB0FAEDE0, 8 bytes long.
 Data: <  &#248;&#176;&#237;   > 00 00 F8 B0 ED 01 00 00 
{3834574} normal block at 0x000001EDB2DDEFF0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001EDB0FAEB60, 8 bytes long.
 Data: <&#224;Y&#229;&#178;&#237;   > E0 59 E5 B2 ED 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001EDB0FB0B30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001EDB0FA62B0, 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 0x000001EDB0FB62B0, 16 bytes long.
 Data: <8g&#251;&#176;&#237;           > 38 67 FB B0 ED 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001EDB0FB5AE0, 16 bytes long.
 Data: < g&#251;&#176;&#237;           > 10 67 FB B0 ED 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001EDB0FB01E0, 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 0x000001EDB0FB5A90, 16 bytes long.
 Data: <&#232;f&#251;&#176;&#237;           > E8 66 FB B0 ED 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EDB0FB5B80, 16 bytes long.
 Data: <&#192;f&#251;&#176;&#237;           > C0 66 FB B0 ED 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EDB0FB5F40, 16 bytes long.
 Data: < f&#251;&#176;&#237;           > 98 66 FB B0 ED 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EDB0FB59F0, 16 bytes long.
 Data: <pf&#251;&#176;&#237;           > 70 66 FB B0 ED 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EDB0FB4B60, 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 0x000001EDB0FB5900, 16 bytes long.
 Data: <  &#250;&#176;&#237;           > 18 90 FA B0 ED 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EDB0FAFB80, 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 0x000001EDB0FB6030, 16 bytes long.
 Data: <&#240; &#250;&#176;&#237;           > F0 8F FA B0 ED 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EDB0FB5540, 16 bytes long.
 Data: <&#200; &#250;&#176;&#237;           > C8 8F FA B0 ED 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EDB0FB59A0, 16 bytes long.
 Data: <&#160; &#250;&#176;&#237;           > A0 8F FA B0 ED 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EDB0FB57C0, 16 bytes long.
 Data: <x &#250;&#176;&#237;           > 78 8F FA B0 ED 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EDB0FB5EA0, 16 bytes long.
 Data: <P &#250;&#176;&#237;           > 50 8F FA B0 ED 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EDB0FB5770, 16 bytes long.
 Data: <( &#250;&#176;&#237;           > 28 8F FA B0 ED 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EDB0FB0540, 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 0x000001EDB0FB58B0, 16 bytes long.
 Data: <  &#250;&#176;&#237;           > 00 8F FA B0 ED 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EDB0FA8F00, 320 bytes long.
 Data: <&#176;X&#251;&#176;&#237;   @ &#251;&#176;&#237;   > B0 58 FB B0 ED 01 00 00 40 05 FB B0 ED 01 00 00 
{274} normal block at 0x000001EDB0FB60D0, 16 bytes long.
 Data: <Pf&#251;&#176;&#237;           > 50 66 FB B0 ED 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EDB0FB6350, 16 bytes long.
 Data: <(f&#251;&#176;&#237;           > 28 66 FB B0 ED 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EDB0FB02A0, 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 0x000001EDB0FB5D10, 16 bytes long.
 Data: < f&#251;&#176;&#237;           > 00 66 FB B0 ED 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EDB0FAFC40, 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 0x000001EDB0FB5450, 16 bytes long.
 Data: <He&#251;&#176;&#237;           > 48 65 FB B0 ED 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EDB0FB63A0, 16 bytes long.
 Data: < e&#251;&#176;&#237;           > 20 65 FB B0 ED 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EDB0FB55E0, 16 bytes long.
 Data: <&#248;d&#251;&#176;&#237;           > F8 64 FB B0 ED 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EDB0FB5860, 16 bytes long.
 Data: <&#208;d&#251;&#176;&#237;           > D0 64 FB B0 ED 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EDB0FB5720, 16 bytes long.
 Data: <&#168;d&#251;&#176;&#237;           > A8 64 FB B0 ED 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EDB0FB56D0, 16 bytes long.
 Data: < d&#251;&#176;&#237;           > 80 64 FB B0 ED 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EDB0FB5810, 16 bytes long.
 Data: < J&#251;&#176;&#237;           > 80 4A FB B0 ED 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EDB0FB4A80, 40 bytes long.
 Data: < X&#251;&#176;&#237;    ~&#220;&#178;&#237;   > 10 58 FB B0 ED 01 00 00 00 7E DC B2 ED 01 00 00 
{260} normal block at 0x000001EDB0FB5A40, 16 bytes long.
 Data: <`d&#251;&#176;&#237;           > 60 64 FB B0 ED 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001EDB0FB5DB0, 16 bytes long.
 Data: <8d&#251;&#176;&#237;           > 38 64 FB B0 ED 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001EDB0FAF7C0, 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 0x000001EDB0FB5680, 16 bytes long.
 Data: < d&#251;&#176;&#237;           > 10 64 FB B0 ED 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001EDB0FB6410, 992 bytes long.
 Data: < V&#251;&#176;&#237;   &#192;&#247;&#250;&#176;&#237;   > 80 56 FB B0 ED 01 00 00 C0 F7 FA B0 ED 01 00 00 
{92} normal block at 0x000001EDB0FAFB20, 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 0x000001EDB0FAF5B0, 16 bytes long.
 Data: <p&#239;&#249;&#176;&#237;           > 70 EF F9 B0 ED 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001EDB0F9EF70, 40 bytes long.
 Data: <&#176;&#245;&#250;&#176;&#237;    &#251;&#250;&#176;&#237;   > B0 F5 FA B0 ED 01 00 00 20 FB FA B0 ED 01 00 00 
{69} normal block at 0x000001EDB0FAEC50, 16 bytes long.
 Data: < &#234;T &#247;           > 80 EA 54 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001EDB0FAF240, 16 bytes long.
 Data: <@&#233;T &#247;           > 40 E9 54 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001EDB0FAEC00, 16 bytes long.
 Data: <&#248;WQ &#247;           > F8 57 51 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EDB0FAF330, 16 bytes long.
 Data: <&#216;WQ &#247;           > D8 57 51 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EDB0FAE890, 16 bytes long.
 Data: <P Q &#247;           > 50 04 51 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EDB0FAEED0, 16 bytes long.
 Data: <0 Q &#247;           > 30 04 51 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EDB0FAE840, 16 bytes long.
 Data: <&#224; Q &#247;           > E0 02 51 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EDB0FAF290, 16 bytes long.
 Data: <  Q &#247;           > 10 04 51 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EDB0FAEE80, 16 bytes long.
 Data: <p Q &#247;           > 70 04 51 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001EDB0FAEB10, 16 bytes long.
 Data: < &#192;O &#247;           > 18 C0 4F 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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