Task 38697478

Name test_532-GPUGRID_TEST_ATM_40STEP_20261023-22-40-RND5048_0
Workunit 31638051
Created 1 Nov 2026, 15:26:10 UTC
Sent 1 Nov 2026, 15:26:11 UTC
Report deadline 6 Nov 2026, 15:26:11 UTC
Received 1 Nov 2026, 16:32:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 655014
Run time 30 min 2 sec
CPU time 28 min 18 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 23,707.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 753.63 MB
Peak swap size 8.45 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:02:09 (15308): wrapper (7.9.26016): starting
16:02:09 (15308): 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
16:02:10 (15308): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:02:10 (15308): 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: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
16:31:41 (15308): C:/Windows/system32/cmd.exe exited; CPU time 1698.734375
16:31:41 (15308): 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: 28272095 bytes.
Dumping objects ->
{3835426} normal block at 0x000002C96BC309E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835415} normal block at 0x000002C96BC30B30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835404} normal block at 0x000002C96BC30430, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835393} normal block at 0x000002C96BC30740, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835382} normal block at 0x000002C969FA2C90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835351} normal block at 0x000002C96BC77F90, 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) : {3835338} normal block at 0x000002C969FA1600, 8 bytes long.
 Data: <  &#245;i&#201;   > 00 00 F5 69 C9 02 00 00 
{3833959} normal block at 0x000002C969FA1BA0, 8 bytes long.
 Data: <&#224;l&#208;k&#201;   > E0 6C D0 6B C9 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002C969F9BE30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002C969F96200, 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 0x000002C969FA9DA0, 16 bytes long.
 Data: <&#200;&#162;&#250;i&#201;           > C8 A2 FA 69 C9 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002C969FA9940, 16 bytes long.
 Data: <&#160;&#162;&#250;i&#201;           > A0 A2 FA 69 C9 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002C969FA4860, 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 0x000002C969FA9440, 16 bytes long.
 Data: <x&#162;&#250;i&#201;           > 78 A2 FA 69 C9 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002C969FA9530, 16 bytes long.
 Data: <P&#162;&#250;i&#201;           > 50 A2 FA 69 C9 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002C969FA93F0, 16 bytes long.
 Data: <(&#162;&#250;i&#201;           > 28 A2 FA 69 C9 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002C969FA94E0, 16 bytes long.
 Data: < &#162;&#250;i&#201;           > 00 A2 FA 69 C9 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002C969FA2EC0, 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 0x000002C969FA9490, 16 bytes long.
 Data: <&#248;&#227;&#248;i&#201;           > F8 E3 F8 69 C9 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002C969FA4F20, 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 0x000002C969FA9B70, 16 bytes long.
 Data: <&#208;&#227;&#248;i&#201;           > D0 E3 F8 69 C9 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002C969FA95D0, 16 bytes long.
 Data: <&#168;&#227;&#248;i&#201;           > A8 E3 F8 69 C9 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002C969FA9AD0, 16 bytes long.
 Data: < &#227;&#248;i&#201;           > 80 E3 F8 69 C9 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002C969FA9350, 16 bytes long.
 Data: <X&#227;&#248;i&#201;           > 58 E3 F8 69 C9 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002C969FA9760, 16 bytes long.
 Data: <0&#227;&#248;i&#201;           > 30 E3 F8 69 C9 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002C969FA93A0, 16 bytes long.
 Data: < &#227;&#248;i&#201;           > 08 E3 F8 69 C9 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002C969FA4380, 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 0x000002C969FA90D0, 16 bytes long.
 Data: <&#224;&#226;&#248;i&#201;           > E0 E2 F8 69 C9 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002C969F8E2E0, 320 bytes long.
 Data: <&#208; &#250;i&#201;    C&#250;i&#201;   > D0 90 FA 69 C9 02 00 00 80 43 FA 69 C9 02 00 00 
{275} normal block at 0x000002C969FA9620, 16 bytes long.
 Data: <&#224;&#161;&#250;i&#201;           > E0 A1 FA 69 C9 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002C969FA9F30, 16 bytes long.
 Data: <&#184;&#161;&#250;i&#201;           > B8 A1 FA 69 C9 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002C969FA4740, 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 0x000002C969FA9EE0, 16 bytes long.
 Data: < &#161;&#250;i&#201;           > 90 A1 FA 69 C9 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002C969FA48C0, 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 0x000002C969FA9080, 16 bytes long.
 Data: <&#216;&#160;&#250;i&#201;           > D8 A0 FA 69 C9 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002C969FA9E90, 16 bytes long.
 Data: <&#176;&#160;&#250;i&#201;           > B0 A0 FA 69 C9 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002C969FA9800, 16 bytes long.
 Data: < &#160;&#250;i&#201;           > 88 A0 FA 69 C9 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002C969FA9E40, 16 bytes long.
 Data: <`&#160;&#250;i&#201;           > 60 A0 FA 69 C9 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002C969FA9DF0, 16 bytes long.
 Data: <8&#160;&#250;i&#201;           > 38 A0 FA 69 C9 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002C969FA9710, 16 bytes long.
 Data: < &#160;&#250;i&#201;           > 10 A0 FA 69 C9 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002C969FA9C60, 16 bytes long.
 Data: <&#176;+&#250;i&#201;           > B0 2B FA 69 C9 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002C969FA2BB0, 40 bytes long.
 Data: <`&#156;&#250;i&#201;     &#199;k&#201;   > 60 9C FA 69 C9 02 00 00 90 7F C7 6B C9 02 00 00 
{261} normal block at 0x000002C969FA9C10, 16 bytes long.
 Data: <&#240;&#159;&#250;i&#201;           > F0 9F FA 69 C9 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002C969FA9030, 16 bytes long.
 Data: <&#200;&#159;&#250;i&#201;           > C8 9F FA 69 C9 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002C969FA4C80, 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 0x000002C969FA8FE0, 16 bytes long.
 Data: <&#160;&#159;&#250;i&#201;           > A0 9F FA 69 C9 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002C969FA9FA0, 992 bytes long.
 Data: <&#224; &#250;i&#201;    L&#250;i&#201;   > E0 8F FA 69 C9 02 00 00 80 4C FA 69 C9 02 00 00 
{93} normal block at 0x000002C969FA4BC0, 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 0x000002C969FA1290, 16 bytes long.
 Data: <&#240;0&#250;i&#201;           > F0 30 FA 69 C9 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002C969FA30F0, 40 bytes long.
 Data: <  &#250;i&#201;   &#192;K&#250;i&#201;   > 90 12 FA 69 C9 02 00 00 C0 4B FA 69 C9 02 00 00 
{70} normal block at 0x000002C969FA1830, 16 bytes long.
 Data: < &#234;&#208; &#246;           > 80 EA D0 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002C969FA1010, 16 bytes long.
 Data: <@&#233;&#208; &#246;           > 40 E9 D0 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002C969FA0E30, 16 bytes long.
 Data: <&#248;W&#205; &#246;           > F8 57 CD 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002C969FA1AB0, 16 bytes long.
 Data: <&#216;W&#205; &#246;           > D8 57 CD 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002C969FA17E0, 16 bytes long.
 Data: <P &#205; &#246;           > 50 04 CD 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002C969FA0CF0, 16 bytes long.
 Data: <0 &#205; &#246;           > 30 04 CD 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002C969FA0F70, 16 bytes long.
 Data: <&#224; &#205; &#246;           > E0 02 CD 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002C969FA1790, 16 bytes long.
 Data: <  &#205; &#246;           > 10 04 CD 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002C969FA0E80, 16 bytes long.
 Data: <p &#205; &#246;           > 70 04 CD 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002C969FA0F20, 16 bytes long.
 Data: < &#192;&#203; &#246;           > 18 C0 CB 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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