Task 38673192

Name test_328-GPUGRID_TEST_ATM_40STEP_20261023-16-40-RND7091_0
Workunit 31615289
Created 26 Oct 2026, 1:47:27 UTC
Sent 26 Oct 2026, 1:47:40 UTC
Report deadline 31 Oct 2026, 1:47:40 UTC
Received 27 Oct 2026, 15:06:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641248
Run time 1 hours 47 min 51 sec
CPU time 1 hours 46 min 11 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,740.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 738.57 MB
Peak swap size 11.39 GB
Peak disk usage 3.60 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
14:19:41 (24504): wrapper (7.9.26016): starting
14:19:41 (24504): 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
14:19:42 (24504): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:19:42 (24504): 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\18\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\18\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
16:06:22 (24504): C:/Windows/system32/cmd.exe exited; CPU time 6371.203125
16:06:22 (24504): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 96471677 bytes.
Dumping objects ->
{3835466} normal block at 0x000001BC320B4DB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835455} normal block at 0x000001BC320B4D40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835444} normal block at 0x000001BC320B4C60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835433} normal block at 0x000001BC320B50C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835422} normal block at 0x000001BC320B4F70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835391} normal block at 0x000001BC33DE9340, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835380} normal block at 0x000001BC33E453E0, 180 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) : {3835377} normal block at 0x000001BC320AEBA0, 8 bytes long.
 Data: <  G2&#188;   > 00 00 47 32 BC 01 00 00 
{3834659} normal block at 0x000001BC33E452F0, 180 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 0x000001BC320AF000, 8 bytes long.
 Data: <&#208;&#177; 2&#188;   > D0 B1 0D 32 BC 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001BC320B1110, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001BC320A6270, 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 0x000001BC320B5A40, 16 bytes long.
 Data: <&#232;f 2&#188;           > E8 66 0B 32 BC 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001BC320B5FE0, 16 bytes long.
 Data: <&#192;f 2&#188;           > C0 66 0B 32 BC 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001BC320B0620, 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 0x000001BC320B5F90, 16 bytes long.
 Data: < f 2&#188;           > 98 66 0B 32 BC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001BC320B5720, 16 bytes long.
 Data: <pf 2&#188;           > 70 66 0B 32 BC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BC320B5900, 16 bytes long.
 Data: <Hf 2&#188;           > 48 66 0B 32 BC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001BC320B60D0, 16 bytes long.
 Data: < f 2&#188;           > 20 66 0B 32 BC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001BC320B4BF0, 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 0x000001BC320B56D0, 16 bytes long.
 Data: <   2&#188;           > 98 90 0A 32 BC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BC320B00E0, 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 0x000001BC320B5D10, 16 bytes long.
 Data: <p  2&#188;           > 70 90 0A 32 BC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BC320B6210, 16 bytes long.
 Data: <H  2&#188;           > 48 90 0A 32 BC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BC320B6300, 16 bytes long.
 Data: <   2&#188;           > 20 90 0A 32 BC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BC320B5F40, 16 bytes long.
 Data: <&#248;&#143; 2&#188;           > F8 8F 0A 32 BC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BC320B6170, 16 bytes long.
 Data: <&#208;&#143; 2&#188;           > D0 8F 0A 32 BC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001BC320B62B0, 16 bytes long.
 Data: <&#168;&#143; 2&#188;           > A8 8F 0A 32 BC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BC320B0020, 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 0x000001BC320B6260, 16 bytes long.
 Data: < &#143; 2&#188;           > 80 8F 0A 32 BC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001BC320A8F80, 320 bytes long.
 Data: <`b 2&#188;      2&#188;   > 60 62 0B 32 BC 01 00 00 20 00 0B 32 BC 01 00 00 
{274} normal block at 0x000001BC320B5B30, 16 bytes long.
 Data: < f 2&#188;           > 00 66 0B 32 BC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BC320B58B0, 16 bytes long.
 Data: <&#216;e 2&#188;           > D8 65 0B 32 BC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001BC320AFC60, 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 0x000001BC320B54A0, 16 bytes long.
 Data: <&#176;e 2&#188;           > B0 65 0B 32 BC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001BC320AFB40, 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 0x000001BC320B5EF0, 16 bytes long.
 Data: <&#248;d 2&#188;           > F8 64 0B 32 BC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BC320B6030, 16 bytes long.
 Data: <&#208;d 2&#188;           > D0 64 0B 32 BC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BC320B5E00, 16 bytes long.
 Data: <&#168;d 2&#188;           > A8 64 0B 32 BC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BC320B5630, 16 bytes long.
 Data: < d 2&#188;           > 80 64 0B 32 BC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BC320B61C0, 16 bytes long.
 Data: <Xd 2&#188;           > 58 64 0B 32 BC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001BC320B59F0, 16 bytes long.
 Data: <0d 2&#188;           > 30 64 0B 32 BC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BC320B6080, 16 bytes long.
 Data: <0Q 2&#188;           > 30 51 0B 32 BC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001BC320B5130, 40 bytes long.
 Data: < ` 2&#188;   @&#147;&#222;3&#188;   > 80 60 0B 32 BC 01 00 00 40 93 DE 33 BC 01 00 00 
{260} normal block at 0x000001BC320B5680, 16 bytes long.
 Data: < d 2&#188;           > 10 64 0B 32 BC 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001BC320B5860, 16 bytes long.
 Data: <&#232;c 2&#188;           > E8 63 0B 32 BC 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001BC320B05C0, 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 0x000001BC320B5450, 16 bytes long.
 Data: <&#192;c 2&#188;           > C0 63 0B 32 BC 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001BC320B63C0, 992 bytes long.
 Data: <PT 2&#188;   &#192;  2&#188;   > 50 54 0B 32 BC 01 00 00 C0 05 0B 32 BC 01 00 00 
{92} normal block at 0x000001BC320AF9C0, 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 0x000001BC320AF0A0, 16 bytes long.
 Data: <&#176;&#239;	2&#188;           > B0 EF 09 32 BC 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001BC3209EFB0, 40 bytes long.
 Data: <&#160;&#240; 2&#188;   &#192;&#249; 2&#188;   > A0 F0 0A 32 BC 01 00 00 C0 F9 0A 32 BC 01 00 00 
{69} normal block at 0x000001BC320AEE70, 16 bytes long.
 Data: < &#234;&#254; &#247;           > 80 EA FE 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001BC320AF0F0, 16 bytes long.
 Data: <@&#233;&#254; &#247;           > 40 E9 FE 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001BC320AE8D0, 16 bytes long.
 Data: <&#248;W&#251; &#247;           > F8 57 FB 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001BC320AE880, 16 bytes long.
 Data: <&#216;W&#251; &#247;           > D8 57 FB 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001BC320AEB50, 16 bytes long.
 Data: <P &#251; &#247;           > 50 04 FB 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001BC320AF410, 16 bytes long.
 Data: <0 &#251; &#247;           > 30 04 FB 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001BC320AF6E0, 16 bytes long.
 Data: <&#224; &#251; &#247;           > E0 02 FB 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001BC320AE830, 16 bytes long.
 Data: <  &#251; &#247;           > 10 04 FB 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001BC320AEAB0, 16 bytes long.
 Data: <p &#251; &#247;           > 70 04 FB 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001BC320AEC40, 16 bytes long.
 Data: < &#192;&#249; &#247;           > 18 C0 F9 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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