Task 38697213

Name test_313-GPUGRID_TEST_ATM_40STEP_20261023-24-40-RND3892_0
Workunit 31637798
Created 1 Nov 2026, 10:46:50 UTC
Sent 1 Nov 2026, 10:46:56 UTC
Report deadline 6 Nov 2026, 10:46:56 UTC
Received 1 Nov 2026, 11:09:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654990
Run time 20 min 48 sec
CPU time 20 min 1 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 24,121.90 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 740.64 MB
Peak swap size 6.90 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
11:48:19 (7248): wrapper (7.9.26016): starting
11:48:19 (7248): 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
11:48:20 (7248): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:48:20 (7248): 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\0\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\0\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: Exiting with failure status due to previous errors
12:08:31 (7248): C:/Windows/system32/cmd.exe exited; CPU time 1201.687500
12:08:31 (7248): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 17927539 bytes.
Dumping objects ->
{3835557} normal block at 0x000002688CC85250, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835546} normal block at 0x000002688CC854F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835535} normal block at 0x000002688ADC68B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835524} normal block at 0x000002688ADC6840, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835513} normal block at 0x000002688ADC67D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835482} normal block at 0x000002688CBFCBD0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835471} normal block at 0x000002688AE1EC20, 140 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) : {3835468} normal block at 0x000002688ADBF0F0, 8 bytes long.
 Data: <  /&#139;h   > 00 00 2F 8B 68 02 00 00 
{3834689} normal block at 0x000002688AE1ECF0, 140 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 0x000002688ADBE880, 8 bytes long.
 Data: <&#192;&#193;&#222;&#138;h   > C0 C1 DE 8A 68 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002688ADC0A30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002688ADAF830, 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 0x000002688ADC7D20, 16 bytes long.
 Data: <&#168;o&#220;&#138;h           > A8 6F DC 8A 68 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002688ADC7690, 16 bytes long.
 Data: < o&#220;&#138;h           > 80 6F DC 8A 68 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002688ADBFF40, 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 0x000002688ADC7780, 16 bytes long.
 Data: <Xo&#220;&#138;h           > 58 6F DC 8A 68 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002688ADC75F0, 16 bytes long.
 Data: <0o&#220;&#138;h           > 30 6F DC 8A 68 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002688ADC7320, 16 bytes long.
 Data: < o&#220;&#138;h           > 08 6F DC 8A 68 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002688ADC7640, 16 bytes long.
 Data: <&#224;n&#220;&#138;h           > E0 6E DC 8A 68 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002688ADC65A0, 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 0x000002688ADC7EB0, 16 bytes long.
 Data: <&#232;&#254;&#218;&#138;h           > E8 FE DA 8A 68 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002688ADBFA00, 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 0x000002688ADC7730, 16 bytes long.
 Data: <&#192;&#254;&#218;&#138;h           > C0 FE DA 8A 68 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002688ADC7A50, 16 bytes long.
 Data: < &#254;&#218;&#138;h           > 98 FE DA 8A 68 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002688ADC7A00, 16 bytes long.
 Data: <p&#254;&#218;&#138;h           > 70 FE DA 8A 68 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002688ADC7230, 16 bytes long.
 Data: <H&#254;&#218;&#138;h           > 48 FE DA 8A 68 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002688ADC7E60, 16 bytes long.
 Data: < &#254;&#218;&#138;h           > 20 FE DA 8A 68 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002688ADC7AA0, 16 bytes long.
 Data: <&#248;&#253;&#218;&#138;h           > F8 FD DA 8A 68 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002688ADBFFA0, 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 0x000002688ADC7D70, 16 bytes long.
 Data: <&#208;&#253;&#218;&#138;h           > D0 FD DA 8A 68 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002688ADAFDD0, 320 bytes long.
 Data: <p}&#220;&#138;h   &#160; &#219;&#138;h   > 70 7D DC 8A 68 02 00 00 A0 FF DB 8A 68 02 00 00 
{274} normal block at 0x000002688ADC79B0, 16 bytes long.
 Data: <&#192;n&#220;&#138;h           > C0 6E DC 8A 68 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002688ADC7280, 16 bytes long.
 Data: < n&#220;&#138;h           > 98 6E DC 8A 68 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002688ADC0120, 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 0x000002688ADC75A0, 16 bytes long.
 Data: <pn&#220;&#138;h           > 70 6E DC 8A 68 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002688ADC0300, 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 0x000002688ADC7550, 16 bytes long.
 Data: <&#184;m&#220;&#138;h           > B8 6D DC 8A 68 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002688ADC7370, 16 bytes long.
 Data: < m&#220;&#138;h           > 90 6D DC 8A 68 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002688ADC72D0, 16 bytes long.
 Data: <hm&#220;&#138;h           > 68 6D DC 8A 68 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002688ADC7460, 16 bytes long.
 Data: <@m&#220;&#138;h           > 40 6D DC 8A 68 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002688ADC8040, 16 bytes long.
 Data: < m&#220;&#138;h           > 18 6D DC 8A 68 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002688ADBEC40, 16 bytes long.
 Data: <&#240;l&#220;&#138;h           > F0 6C DC 8A 68 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002688ADBF460, 16 bytes long.
 Data: < i&#220;&#138;h           > 20 69 DC 8A 68 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002688ADC6920, 40 bytes long.
 Data: <`&#244;&#219;&#138;h   &#208;&#203;&#191;&#140;h   > 60 F4 DB 8A 68 02 00 00 D0 CB BF 8C 68 02 00 00 
{260} normal block at 0x000002688ADBEA60, 16 bytes long.
 Data: <&#208;l&#220;&#138;h           > D0 6C DC 8A 68 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002688ADBE8D0, 16 bytes long.
 Data: <&#168;l&#220;&#138;h           > A8 6C DC 8A 68 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002688ADC00C0, 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 0x000002688ADBEF60, 16 bytes long.
 Data: < l&#220;&#138;h           > 80 6C DC 8A 68 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002688ADC6C80, 992 bytes long.
 Data: <`&#239;&#219;&#138;h   &#192; &#220;&#138;h   > 60 EF DB 8A 68 02 00 00 C0 00 DC 8A 68 02 00 00 
{92} normal block at 0x000002688ADBF520, 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 0x000002688ADBEBF0, 16 bytes long.
 Data: <`&#253;&#218;&#138;h           > 60 FD DA 8A 68 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002688ADAFD60, 40 bytes long.
 Data: <&#240;&#235;&#219;&#138;h    &#245;&#219;&#138;h   > F0 EB DB 8A 68 02 00 00 20 F5 DB 8A 68 02 00 00 
{69} normal block at 0x000002688ADBF370, 16 bytes long.
 Data: < &#234;&#156;&#243;&#247;           > 80 EA 9C F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002688ADBE790, 16 bytes long.
 Data: <@&#233;&#156;&#243;&#247;           > 40 E9 9C F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002688ADBF1E0, 16 bytes long.
 Data: <&#248;W &#243;&#247;           > F8 57 99 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002688ADBE830, 16 bytes long.
 Data: <&#216;W &#243;&#247;           > D8 57 99 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002688ADBECE0, 16 bytes long.
 Data: <P  &#243;&#247;           > 50 04 99 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002688ADBF410, 16 bytes long.
 Data: <0  &#243;&#247;           > 30 04 99 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002688ADBEE20, 16 bytes long.
 Data: <&#224;  &#243;&#247;           > E0 02 99 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002688ADBEFB0, 16 bytes long.
 Data: <   &#243;&#247;           > 10 04 99 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002688ADBE650, 16 bytes long.
 Data: <p  &#243;&#247;           > 70 04 99 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002688ADBE5B0, 16 bytes long.
 Data: < &#192;&#151;&#243;&#247;           > 18 C0 97 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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