Task 38695462

Name test_814-GPUGRID_TEST_ATM_40STEP_20261023-31-40-RND8102_0
Workunit 31636166
Created 31 Oct 2026, 10:54:22 UTC
Sent 31 Oct 2026, 10:54:25 UTC
Report deadline 5 Nov 2026, 10:54:25 UTC
Received 31 Oct 2026, 12:09:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638757
Run time 1 hours 14 min 22 sec
CPU time 1 hours 11 min 24 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 15,117.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 732.66 MB
Peak swap size 11.39 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
06:56:08 (5156): wrapper (7.9.26016): starting
06:56:08 (5156): 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
06:56:09 (5156): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:56:09 (5156): 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
08:09:19 (5156): C:/Windows/system32/cmd.exe exited; CPU time 4284.593750
08:09:19 (5156): 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: 82386423 bytes.
Dumping objects ->
{3835275} normal block at 0x000001BEE72B4AE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835264} normal block at 0x000001BEE72B4A00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x000001BEE72B4B50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835242} normal block at 0x000001BEE72B4920, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835231} normal block at 0x000001BEE72B4990, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835200} normal block at 0x000001BEE9006F00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835189} normal block at 0x000001BEE901ECB0, 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) : {3835186} normal block at 0x000001BEE72B0FA0, 8 bytes long.
 Data: <   &#231;&#190;   > 00 00 90 E7 BE 01 00 00 
{3834564} normal block at 0x000001BEE901EC00, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001BEE72B1040, 8 bytes long.
 Data: <`@+&#231;&#190;   > 60 40 2B E7 BE 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001BEE72A6110, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001BEE72A6FE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001BEE72B5FD0, 16 bytes long.
 Data: <&#232;e+&#231;&#190;           > E8 65 2B E7 BE 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001BEE72B6020, 16 bytes long.
 Data: <&#192;e+&#231;&#190;           > C0 65 2B E7 BE 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001BEE72B0600, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001BEE72B5B20, 16 bytes long.
 Data: < e+&#231;&#190;           > 98 65 2B E7 BE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001BEE72B5F80, 16 bytes long.
 Data: <pe+&#231;&#190;           > 70 65 2B E7 BE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001BEE72B5B70, 16 bytes long.
 Data: <He+&#231;&#190;           > 48 65 2B E7 BE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BEE72B5A80, 16 bytes long.
 Data: < e+&#231;&#190;           > 20 65 2B E7 BE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001BEE72B4D10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001BEE72B61B0, 16 bytes long.
 Data: <&#232;&#184;)&#231;&#190;           > E8 B8 29 E7 BE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001BEE72AF940, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001BEE72B5F30, 16 bytes long.
 Data: <&#192;&#184;)&#231;&#190;           > C0 B8 29 E7 BE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001BEE72B5A30, 16 bytes long.
 Data: < &#184;)&#231;&#190;           > 98 B8 29 E7 BE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BEE72B5AD0, 16 bytes long.
 Data: <p&#184;)&#231;&#190;           > 70 B8 29 E7 BE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BEE72B53F0, 16 bytes long.
 Data: <H&#184;)&#231;&#190;           > 48 B8 29 E7 BE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BEE72B5620, 16 bytes long.
 Data: < &#184;)&#231;&#190;           > 20 B8 29 E7 BE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BEE72B56C0, 16 bytes long.
 Data: <&#248;&#183;)&#231;&#190;           > F8 B7 29 E7 BE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001BEE72AF880, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001BEE72B5C60, 16 bytes long.
 Data: <&#208;&#183;)&#231;&#190;           > D0 B7 29 E7 BE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001BEE729B7D0, 320 bytes long.
 Data: <`\+&#231;&#190;    &#248;*&#231;&#190;   > 60 5C 2B E7 BE 01 00 00 80 F8 2A E7 BE 01 00 00 
{275} normal block at 0x000001BEE72B5800, 16 bytes long.
 Data: < e+&#231;&#190;           > 00 65 2B E7 BE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001BEE72B5DF0, 16 bytes long.
 Data: <&#216;d+&#231;&#190;           > D8 64 2B E7 BE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BEE72AFAC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001BEE72B5530, 16 bytes long.
 Data: <&#176;d+&#231;&#190;           > B0 64 2B E7 BE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001BEE72AFB20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001BEE72B5940, 16 bytes long.
 Data: <&#248;c+&#231;&#190;           > F8 63 2B E7 BE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001BEE72B6110, 16 bytes long.
 Data: <&#208;c+&#231;&#190;           > D0 63 2B E7 BE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BEE72B59E0, 16 bytes long.
 Data: <&#168;c+&#231;&#190;           > A8 63 2B E7 BE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BEE72B60C0, 16 bytes long.
 Data: < c+&#231;&#190;           > 80 63 2B E7 BE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BEE72B6160, 16 bytes long.
 Data: <Xc+&#231;&#190;           > 58 63 2B E7 BE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BEE72B5300, 16 bytes long.
 Data: <0c+&#231;&#190;           > 30 63 2B E7 BE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001BEE72B55D0, 16 bytes long.
 Data: <0L+&#231;&#190;           > 30 4C 2B E7 BE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BEE72B4C30, 40 bytes long.
 Data: <&#208;U+&#231;&#190;    o &#233;&#190;   > D0 55 2B E7 BE 01 00 00 00 6F 00 E9 BE 01 00 00 
{261} normal block at 0x000001BEE72B5760, 16 bytes long.
 Data: < c+&#231;&#190;           > 10 63 2B E7 BE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001BEE72B5710, 16 bytes long.
 Data: <&#232;b+&#231;&#190;           > E8 62 2B E7 BE 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001BEE72B0120, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001BEE72B58F0, 16 bytes long.
 Data: <&#192;b+&#231;&#190;           > C0 62 2B E7 BE 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001BEE72B62C0, 992 bytes long.
 Data: <&#240;X+&#231;&#190;     +&#231;&#190;   > F0 58 2B E7 BE 01 00 00 20 01 2B E7 BE 01 00 00 
{93} normal block at 0x000001BEE72AFE80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001BEE72B1590, 16 bytes long.
 Data: <&#176;&#227;)&#231;&#190;           > B0 E3 29 E7 BE 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001BEE729E3B0, 40 bytes long.
 Data: <  +&#231;&#190;    &#254;*&#231;&#190;   > 90 15 2B E7 BE 01 00 00 80 FE 2A E7 BE 01 00 00 
{70} normal block at 0x000001BEE72B0C30, 16 bytes long.
 Data: < &#234;;&#213;&#246;           > 80 EA 3B D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001BEE72B1680, 16 bytes long.
 Data: <@&#233;;&#213;&#246;           > 40 E9 3B D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001BEE72B1220, 16 bytes long.
 Data: <&#248;W8&#213;&#246;           > F8 57 38 D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001BEE72B1630, 16 bytes long.
 Data: <&#216;W8&#213;&#246;           > D8 57 38 D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001BEE72B16D0, 16 bytes long.
 Data: <P 8&#213;&#246;           > 50 04 38 D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001BEE72B11D0, 16 bytes long.
 Data: <0 8&#213;&#246;           > 30 04 38 D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001BEE72B0B40, 16 bytes long.
 Data: <&#224; 8&#213;&#246;           > E0 02 38 D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001BEE72B1090, 16 bytes long.
 Data: <  8&#213;&#246;           > 10 04 38 D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001BEE72B14A0, 16 bytes long.
 Data: <p 8&#213;&#246;           > 70 04 38 D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001BEE72B0EB0, 16 bytes long.
 Data: < &#192;6&#213;&#246;           > 18 C0 36 D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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