Task 38699321

Name test_419-GPUGRID_TEST_ATM_40STEP_20261023-39-40-RND2787_0
Workunit 31639732
Created 4 Nov 2026, 1:08:42 UTC
Sent 4 Nov 2026, 1:08:44 UTC
Report deadline 9 Nov 2026, 1:08:44 UTC
Received 4 Nov 2026, 1:49:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652223
Run time 32 min 52 sec
CPU time 19 min 56 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 85,528.11 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 730.98 MB
Peak swap size 13.14 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
18:17:05 (18268): wrapper (7.9.26016): starting
18:17:05 (18268): 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
18:17:06 (18268): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:17:06 (18268): 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 'E:\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 'E:\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: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
18:49:11 (18268): C:/Windows/system32/cmd.exe exited; CPU time 1196.531250
18:49:11 (18268): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 bytes in 6 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: 39515215 bytes.
Dumping objects ->
{3835262} normal block at 0x0000024F60740D80, 48 bytes long.
 Data: <PATH=E:\BOINC\sl> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835251} normal block at 0x0000024F60881890, 32 bytes long.
 Data: <HOME=E:\BOINC\sl> 48 4F 4D 45 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835240} normal block at 0x0000024F60880B10, 32 bytes long.
 Data: <TMP=E:\BOINC\slo> 54 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835229} normal block at 0x0000024F60881710, 32 bytes long.
 Data: <TEMP=E:\BOINC\sl> 54 45 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835218} normal block at 0x0000024F60881050, 32 bytes long.
 Data: <TMPDIR=E:\BOINC\> 54 4D 50 44 49 52 3D 45 3A 5C 42 4F 49 4E 43 5C 
{3835187} normal block at 0x0000024F60740F40, 48 bytes long.
 Data: <PATH=E:\BOINC\sl> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 
..\api\boinc_api.cpp(309) : {3835174} normal block at 0x0000024F5EABE720, 8 bytes long.
 Data: <  &#245;^O   > 00 00 F5 5E 4F 02 00 00 
{3833975} normal block at 0x0000024F5EABE3B0, 8 bytes long.
 Data: <@6&#177;^O   > 40 36 B1 5E 4F 02 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x0000024F5EAC2870, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000024F5EAB7670, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{303} normal block at 0x0000024F5EAC71A0, 16 bytes long.
 Data: <&#232;y&#172;^O           > E8 79 AC 5E 4F 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000024F5EAC6BB0, 16 bytes long.
 Data: <&#192;y&#172;^O           > C0 79 AC 5E 4F 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000024F5EAC1110, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{300} normal block at 0x0000024F5EAC6930, 16 bytes long.
 Data: < y&#172;^O           > 98 79 AC 5E 4F 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000024F5EAC6890, 16 bytes long.
 Data: <py&#172;^O           > 70 79 AC 5E 4F 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000024F5EAC7650, 16 bytes long.
 Data: <Hy&#172;^O           > 48 79 AC 5E 4F 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000024F5EAC6B60, 16 bytes long.
 Data: < y&#172;^O           > 20 79 AC 5E 4F 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000024F5EAC1750, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{295} normal block at 0x0000024F5EAC6F20, 16 bytes long.
 Data: <H &#172;^O           > 48 04 AC 5E 4F 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000024F5EAC0A50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{293} normal block at 0x0000024F5EAC69D0, 16 bytes long.
 Data: <  &#172;^O           > 20 04 AC 5E 4F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024F5EAC67A0, 16 bytes long.
 Data: <&#248; &#172;^O           > F8 03 AC 5E 4F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024F5EAC7510, 16 bytes long.
 Data: <&#208; &#172;^O           > D0 03 AC 5E 4F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024F5EAC6CF0, 16 bytes long.
 Data: <&#168; &#172;^O           > A8 03 AC 5E 4F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024F5EAC7600, 16 bytes long.
 Data: <  &#172;^O           > 80 03 AC 5E 4F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024F5EAC7100, 16 bytes long.
 Data: <X &#172;^O           > 58 03 AC 5E 4F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024F5EAC0FF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{285} normal block at 0x0000024F5EAC7330, 16 bytes long.
 Data: <0 &#172;^O           > 30 03 AC 5E 4F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024F5EAC0330, 320 bytes long.
 Data: <0s&#172;^O   &#240; &#172;^O   > 30 73 AC 5E 4F 02 00 00 F0 0F AC 5E 4F 02 00 00 
{283} normal block at 0x0000024F5EAC6B10, 16 bytes long.
 Data: < y&#172;^O           > 00 79 AC 5E 4F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024F5EAC6750, 16 bytes long.
 Data: <&#216;x&#172;^O           > D8 78 AC 5E 4F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024F5EAC1410, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{280} normal block at 0x0000024F5EAC6840, 16 bytes long.
 Data: <&#176;x&#172;^O           > B0 78 AC 5E 4F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024F5EAC0BD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{278} normal block at 0x0000024F5EAC67F0, 16 bytes long.
 Data: <&#248;w&#172;^O           > F8 77 AC 5E 4F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024F5EAC6CA0, 16 bytes long.
 Data: <&#208;w&#172;^O           > D0 77 AC 5E 4F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024F5EAC6E80, 16 bytes long.
 Data: <&#168;w&#172;^O           > A8 77 AC 5E 4F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024F5EAC7060, 16 bytes long.
 Data: < w&#172;^O           > 80 77 AC 5E 4F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024F5EAC6D40, 16 bytes long.
 Data: <Xw&#172;^O           > 58 77 AC 5E 4F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024F5EAC6980, 16 bytes long.
 Data: <0w&#172;^O           > 30 77 AC 5E 4F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024F5EAC6AC0, 16 bytes long.
 Data: <@ &#172;^O           > 40 1B AC 5E 4F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024F5EAC1B40, 40 bytes long.
 Data: <&#192;j&#172;^O   @ t`O   > C0 6A AC 5E 4F 02 00 00 40 0F 74 60 4F 02 00 00 
{269} normal block at 0x0000024F5EAC6A20, 16 bytes long.
 Data: < w&#172;^O           > 10 77 AC 5E 4F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024F5EAC7240, 16 bytes long.
 Data: <&#232;v&#172;^O           > E8 76 AC 5E 4F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024F5EAC0630, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{266} normal block at 0x0000024F5EAC6700, 16 bytes long.
 Data: <&#192;v&#172;^O           > C0 76 AC 5E 4F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024F5EAC76C0, 992 bytes long.
 Data: < g&#172;^O   0 &#172;^O   > 00 67 AC 5E 4F 02 00 00 30 06 AC 5E 4F 02 00 00 
{101} normal block at 0x0000024F5EAC1290, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{100} normal block at 0x0000024F5EABEE50, 16 bytes long.
 Data: <&#176; &#172;^O           > B0 1B AC 5E 4F 02 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x0000024F5EAC1BB0, 40 bytes long.
 Data: <P&#238;&#171;^O     &#172;^O   > 50 EE AB 5E 4F 02 00 00 90 12 AC 5E 4F 02 00 00 
{78} normal block at 0x0000024F5EABE5E0, 16 bytes long.
 Data: < &#234;&#147;B&#246;           > 80 EA 93 42 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000024F5EABDFF0, 16 bytes long.
 Data: <@&#233;&#147;B&#246;           > 40 E9 93 42 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000024F5EABE4A0, 16 bytes long.
 Data: <&#248;W B&#246;           > F8 57 90 42 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000024F5EABE680, 16 bytes long.
 Data: <&#216;W B&#246;           > D8 57 90 42 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000024F5EABE860, 16 bytes long.
 Data: <P  B&#246;           > 50 04 90 42 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000024F5EABE540, 16 bytes long.
 Data: <0  B&#246;           > 30 04 90 42 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000024F5EABE1D0, 16 bytes long.
 Data: <&#224;  B&#246;           > E0 02 90 42 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000024F5EABE950, 16 bytes long.
 Data: <   B&#246;           > 10 04 90 42 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000024F5EABE2C0, 16 bytes long.
 Data: <p  B&#246;           > 70 04 90 42 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000024F5EABE9A0, 16 bytes long.
 Data: < &#192;&#142;B&#246;           > 18 C0 8E 42 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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