Task 38682279

Name test_189-GPUGRID_TEST_ATM_40STEP_20261023-34-40-RND5899_0
Workunit 31623902
Created 27 Oct 2026, 7:13:25 UTC
Sent 27 Oct 2026, 7:13:28 UTC
Report deadline 1 Nov 2026, 7:13:28 UTC
Received 27 Oct 2026, 9:43:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638201
Run time 41 min 1 sec
CPU time 38 min 30 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 11,615.78 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 718.66 MB
Peak swap size 6.85 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
03:03:37 (10132): wrapper (7.9.26016): starting
03:03:37 (10132): 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
03:03:39 (10132): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:03:39 (10132): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: Retrying (Retry(total=4, connect=None, read=None, redirect=None, status=None)) after connection broken by 'NewConnectionError('<pip._vendor.urllib3.connection.HTTPSConnection object at 0x000001AFD1C58F90>: Failed to establish a new connection: [Errno 11001] getaddrinfo failed')': /simple/pyaml/
WARNING: Retrying (Retry(total=3, connect=None, read=None, redirect=None, status=None)) after connection broken by 'NewConnectionError('<pip._vendor.urllib3.connection.HTTPSConnection object at 0x000001AFD2CECA50>: Failed to establish a new connection: [Errno 11001] getaddrinfo failed')': /simple/pyaml/
WARNING: Retrying (Retry(total=2, connect=None, read=None, redirect=None, status=None)) after connection broken by 'NewConnectionError('<pip._vendor.urllib3.connection.HTTPSConnection object at 0x000001AFD2CED2D0>: Failed to establish a new connection: [Errno 11001] getaddrinfo failed')': /simple/pyaml/
WARNING: Retrying (Retry(total=1, connect=None, read=None, redirect=None, status=None)) after connection broken by 'NewConnectionError('<pip._vendor.urllib3.connection.HTTPSConnection object at 0x000001AFD2CEDB90>: Failed to establish a new connection: [Errno 11001] getaddrinfo failed')': /simple/pyaml/
WARNING: Retrying (Retry(total=0, connect=None, read=None, redirect=None, status=None)) after connection broken by 'NewConnectionError('<pip._vendor.urllib3.connection.HTTPSConnection object at 0x000001AFD2CEE490>: Failed to establish a new connection: [Errno 11001] getaddrinfo failed')': /simple/pyaml/
  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: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
03:43:21 (10132): C:/Windows/system32/cmd.exe exited; CPU time 2310.265625
03:43:21 (10132): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 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: 38506121 bytes.
Dumping objects ->
{3835263} normal block at 0x000001985C53D500, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835252} normal block at 0x000001985C53D3B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835241} normal block at 0x000001985C53D960, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835230} normal block at 0x000001985A8F47A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835219} normal block at 0x000001985A8F4730, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835188} normal block at 0x000001985C58C280, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835175} normal block at 0x000001985A8EE870, 8 bytes long.
 Data: <  &#220;Z    > 00 00 DC 5A 98 01 00 00 
{3833961} normal block at 0x000001985A8EF400, 8 bytes long.
 Data: < I^\    > 90 49 5E 5C 98 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001985A8F0B60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001985A8E5ED0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001985A8F5D20, 16 bytes long.
 Data: <&#184;e Z            > B8 65 8F 5A 98 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001985A8F5B40, 16 bytes long.
 Data: < e Z            > 90 65 8F 5A 98 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001985A8EFA30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001985A8F5410, 16 bytes long.
 Data: <he Z            > 68 65 8F 5A 98 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001985A8F57D0, 16 bytes long.
 Data: <@e Z            > 40 65 8F 5A 98 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001985A8F56E0, 16 bytes long.
 Data: < e Z            > 18 65 8F 5A 98 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001985A8F53C0, 16 bytes long.
 Data: <&#240;d Z            > F0 64 8F 5A 98 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001985A8F4CE0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001985A8F60E0, 16 bytes long.
 Data: <&#248;&#229; Z            > F8 E5 8D 5A 98 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001985A8EF970, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001985A8F61D0, 16 bytes long.
 Data: <&#208;&#229; Z            > D0 E5 8D 5A 98 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001985A8F5870, 16 bytes long.
 Data: <&#168;&#229; Z            > A8 E5 8D 5A 98 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001985A8F5DC0, 16 bytes long.
 Data: < &#229; Z            > 80 E5 8D 5A 98 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001985A8F6090, 16 bytes long.
 Data: <X&#229; Z            > 58 E5 8D 5A 98 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001985A8F5460, 16 bytes long.
 Data: <0&#229; Z            > 30 E5 8D 5A 98 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001985A8F5FF0, 16 bytes long.
 Data: < &#229; Z            > 08 E5 8D 5A 98 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001985A8EFEB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001985A8F5960, 16 bytes long.
 Data: <&#224;&#228; Z            > E0 E4 8D 5A 98 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001985A8DE4E0, 320 bytes long.
 Data: <`Y Z    &#176;&#254;&#142;Z    > 60 59 8F 5A 98 01 00 00 B0 FE 8E 5A 98 01 00 00 
{276} normal block at 0x000001985A8F5370, 16 bytes long.
 Data: <&#208;d Z            > D0 64 8F 5A 98 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001985A8F5690, 16 bytes long.
 Data: <&#168;d Z            > A8 64 8F 5A 98 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001985A8F03F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001985A8F5550, 16 bytes long.
 Data: < d Z            > 80 64 8F 5A 98 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001985A8EF790, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001985A8F5F00, 16 bytes long.
 Data: <&#200;c Z            > C8 63 8F 5A 98 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001985A8F5730, 16 bytes long.
 Data: <&#160;c Z            > A0 63 8F 5A 98 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001985A8F6040, 16 bytes long.
 Data: <xc Z            > 78 63 8F 5A 98 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001985A8F5500, 16 bytes long.
 Data: <Pc Z            > 50 63 8F 5A 98 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001985A8F54B0, 16 bytes long.
 Data: <(c Z            > 28 63 8F 5A 98 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001985A8F55A0, 16 bytes long.
 Data: < c Z            > 00 63 8F 5A 98 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001985A8F5320, 16 bytes long.
 Data: < K Z            > 90 4B 8F 5A 98 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001985A8F4B90, 40 bytes long.
 Data: < S Z     &#194;X\    > 20 53 8F 5A 98 01 00 00 80 C2 58 5C 98 01 00 00 
{262} normal block at 0x000001985A8F52D0, 16 bytes long.
 Data: <&#224;b Z            > E0 62 8F 5A 98 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001985A8F5780, 16 bytes long.
 Data: <&#184;b Z            > B8 62 8F 5A 98 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001985A8F04B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001985A8F5A50, 16 bytes long.
 Data: < b Z            > 90 62 8F 5A 98 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001985A8F6290, 992 bytes long.
 Data: <PZ Z    &#176;  Z    > 50 5A 8F 5A 98 01 00 00 B0 04 8F 5A 98 01 00 00 
{94} normal block at 0x000001985A8EFB50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001985A8EF4A0, 16 bytes long.
 Data: < H Z            > 10 48 8F 5A 98 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001985A8F4810, 40 bytes long.
 Data: <&#160;&#244;&#142;Z    P&#251;&#142;Z    > A0 F4 8E 5A 98 01 00 00 50 FB 8E 5A 98 01 00 00 
{71} normal block at 0x000001985A8EE820, 16 bytes long.
 Data: < &#234;&#164;&#197;&#247;           > 80 EA A4 C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001985A8EF6D0, 16 bytes long.
 Data: <@&#233;&#164;&#197;&#247;           > 40 E9 A4 C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001985A8EEB40, 16 bytes long.
 Data: <&#248;W&#161;&#197;&#247;           > F8 57 A1 C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001985A8EF680, 16 bytes long.
 Data: <&#216;W&#161;&#197;&#247;           > D8 57 A1 C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001985A8EE780, 16 bytes long.
 Data: <P &#161;&#197;&#247;           > 50 04 A1 C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001985A8EE9B0, 16 bytes long.
 Data: <0 &#161;&#197;&#247;           > 30 04 A1 C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001985A8EEAF0, 16 bytes long.
 Data: <&#224; &#161;&#197;&#247;           > E0 02 A1 C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001985A8EF2C0, 16 bytes long.
 Data: <  &#161;&#197;&#247;           > 10 04 A1 C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001985A8EEE10, 16 bytes long.
 Data: <p &#161;&#197;&#247;           > 70 04 A1 C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001985A8EF090, 16 bytes long.
 Data: < &#192;&#159;&#197;&#247;           > 18 C0 9F C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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