Task 38679019

Name test_104-GPUGRID_TEST_ATM_40STEP_20261023-23-40-RND7488_0
Workunit 31620817
Created 26 Oct 2026, 19:13:26 UTC
Sent 26 Oct 2026, 19:13:39 UTC
Report deadline 31 Oct 2026, 19:13:39 UTC
Received 26 Oct 2026, 19:47:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 591854
Run time 32 min 31 sec
CPU time 26 min 53 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 36,130.35 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 692.91 MB
Peak swap size 3.93 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
12:17:17 (67244): wrapper (7.9.26016): starting
12:17:17 (67244): 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
12:17:20 (67244): Library/usr/bin/tar.exe exited; CPU time 0.062500
12:17:20 (67244): 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 'D:\S0_4_Boinc-Ssd_mp_80GB\boinc\slots\4\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 'D:\S0_4_Boinc-Ssd_mp_80GB\boinc\slots\4\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
12:46:41 (67244): C:/Windows/system32/cmd.exe exited; CPU time 1612.953125
12:46:41 (67244): called boinc_finish(0)
0 bytes in 0 Free Blocks.
476 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: 21946351 bytes.
Dumping objects ->
{3835275} normal block at 0x0000023A668AC340, 64 bytes long.
 Data: <PATH=D:\S0_4_Boi> 50 41 54 48 3D 44 3A 5C 53 30 5F 34 5F 42 6F 69 
{3835264} normal block at 0x0000023A64D5AB20, 48 bytes long.
 Data: <HOME=D:\S0_4_Boi> 48 4F 4D 45 3D 44 3A 5C 53 30 5F 34 5F 42 6F 69 
{3835253} normal block at 0x0000023A64D5AE30, 48 bytes long.
 Data: <TMP=D:\S0_4_Boin> 54 4D 50 3D 44 3A 5C 53 30 5F 34 5F 42 6F 69 6E 
{3835242} normal block at 0x0000023A64D5B060, 48 bytes long.
 Data: <TEMP=D:\S0_4_Boi> 54 45 4D 50 3D 44 3A 5C 53 30 5F 34 5F 42 6F 69 
{3835231} normal block at 0x0000023A64D5B220, 48 bytes long.
 Data: <TMPDIR=D:\S0_4_B> 54 4D 50 44 49 52 3D 44 3A 5C 53 30 5F 34 5F 42 
{3835200} normal block at 0x0000023A668AC040, 64 bytes long.
 Data: <PATH=D:\S0_4_Boi> 50 41 54 48 3D 44 3A 5C 53 30 5F 34 5F 42 6F 69 
{3835189} normal block at 0x0000023A668C0BA0, 102 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) : {3835186} normal block at 0x0000023A64D324B0, 8 bytes long.
 Data: <   e:   > 00 00 04 65 3A 02 00 00 
{3834579} normal block at 0x0000023A668C1330, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833989} normal block at 0x0000023A64D31F10, 8 bytes long.
 Data: < &#183; f:   > 90 B7 8F 66 3A 02 00 00 
..\zip\boinc_zip.cpp(122) : {326} normal block at 0x0000023A64D33A50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x0000023A64D1F650, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{310} normal block at 0x0000023A64D37420, 16 bytes long.
 Data: < &#132;&#211;d:           > 88 84 D3 64 3A 02 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x0000023A64D37E20, 16 bytes long.
 Data: <`&#132;&#211;d:           > 60 84 D3 64 3A 02 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x0000023A64D2ED80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{307} normal block at 0x0000023A64D37290, 16 bytes long.
 Data: <8&#132;&#211;d:           > 38 84 D3 64 3A 02 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x0000023A64D37AB0, 16 bytes long.
 Data: < &#132;&#211;d:           > 10 84 D3 64 3A 02 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x0000023A64D37B50, 16 bytes long.
 Data: <&#232;&#131;&#211;d:           > E8 83 D3 64 3A 02 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000023A64D37240, 16 bytes long.
 Data: <&#192;&#131;&#211;d:           > C0 83 D3 64 3A 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000023A64D2FAE0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{302} normal block at 0x0000023A64D37DD0, 16 bytes long.
 Data: <&#200; &#210;d:           > C8 12 D2 64 3A 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000023A64D2F140, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{300} normal block at 0x0000023A64D37F60, 16 bytes long.
 Data: <&#160; &#210;d:           > A0 12 D2 64 3A 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000023A64D37A60, 16 bytes long.
 Data: <x &#210;d:           > 78 12 D2 64 3A 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000023A64D37740, 16 bytes long.
 Data: <P &#210;d:           > 50 12 D2 64 3A 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000023A64D37A10, 16 bytes long.
 Data: <( &#210;d:           > 28 12 D2 64 3A 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023A64D37510, 16 bytes long.
 Data: <  &#210;d:           > 00 12 D2 64 3A 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023A64D372E0, 16 bytes long.
 Data: <&#216; &#210;d:           > D8 11 D2 64 3A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023A64D2E840, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{292} normal block at 0x0000023A64D37D80, 16 bytes long.
 Data: <&#176; &#210;d:           > B0 11 D2 64 3A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023A64D211B0, 320 bytes long.
 Data: < }&#211;d:   @&#232;&#210;d:   > 80 7D D3 64 3A 02 00 00 40 E8 D2 64 3A 02 00 00 
{290} normal block at 0x0000023A64D37CE0, 16 bytes long.
 Data: <&#160;&#131;&#211;d:           > A0 83 D3 64 3A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023A64D37650, 16 bytes long.
 Data: <x&#131;&#211;d:           > 78 83 D3 64 3A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023A64D2ECC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{287} normal block at 0x0000023A64D380A0, 16 bytes long.
 Data: <P&#131;&#211;d:           > 50 83 D3 64 3A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023A64D2EC60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{285} normal block at 0x0000023A64D371F0, 16 bytes long.
 Data: < &#130;&#211;d:           > 98 82 D3 64 3A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023A64D37380, 16 bytes long.
 Data: <p&#130;&#211;d:           > 70 82 D3 64 3A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023A64D373D0, 16 bytes long.
 Data: <H&#130;&#211;d:           > 48 82 D3 64 3A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023A64D380F0, 16 bytes long.
 Data: < &#130;&#211;d:           > 20 82 D3 64 3A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023A64D38050, 16 bytes long.
 Data: <&#248; &#211;d:           > F8 81 D3 64 3A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023A64D37330, 16 bytes long.
 Data: <&#208; &#211;d:           > D0 81 D3 64 3A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023A64D37C40, 16 bytes long.
 Data: < &#253;&#210;d:           > 10 FD D2 64 3A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023A64D2FD10, 40 bytes long.
 Data: <@|&#211;d:   @&#192;&#138;f:   > 40 7C D3 64 3A 02 00 00 40 C0 8A 66 3A 02 00 00 
{276} normal block at 0x0000023A64D38000, 16 bytes long.
 Data: <&#176; &#211;d:           > B0 81 D3 64 3A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023A64D37920, 16 bytes long.
 Data: <  &#211;d:           > 88 81 D3 64 3A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023A64D2E7E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{273} normal block at 0x0000023A64D37470, 16 bytes long.
 Data: <` &#211;d:           > 60 81 D3 64 3A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023A64D38160, 992 bytes long.
 Data: <pt&#211;d:   &#224;&#231;&#210;d:   > 70 74 D3 64 3A 02 00 00 E0 E7 D2 64 3A 02 00 00 
{108} normal block at 0x0000023A64D2E780, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{107} normal block at 0x0000023A64D31970, 16 bytes long.
 Data: <@&#248;&#210;d:           > 40 F8 D2 64 3A 02 00 00 00 00 00 00 00 00 00 00 
{106} normal block at 0x0000023A64D2F840, 40 bytes long.
 Data: <p &#211;d:    &#231;&#210;d:   > 70 19 D3 64 3A 02 00 00 80 E7 D2 64 3A 02 00 00 
{85} normal block at 0x0000023A64D31BF0, 16 bytes long.
 Data: < &#234;&#195;V&#247;           > 80 EA C3 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000023A64D32640, 16 bytes long.
 Data: <@&#233;&#195;V&#247;           > 40 E9 C3 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x0000023A64D325F0, 16 bytes long.
 Data: <&#248;W&#192;V&#247;           > F8 57 C0 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x0000023A64D32550, 16 bytes long.
 Data: <&#216;W&#192;V&#247;           > D8 57 C0 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x0000023A64D31F60, 16 bytes long.
 Data: <P &#192;V&#247;           > 50 04 C0 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x0000023A64D32460, 16 bytes long.
 Data: <0 &#192;V&#247;           > 30 04 C0 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x0000023A64D31880, 16 bytes long.
 Data: <&#224; &#192;V&#247;           > E0 02 C0 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x0000023A64D31830, 16 bytes long.
 Data: <  &#192;V&#247;           > 10 04 C0 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000023A64D31C40, 16 bytes long.
 Data: <p &#192;V&#247;           > 70 04 C0 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000023A64D325A0, 16 bytes long.
 Data: < &#192;&#190;V&#247;           > 18 C0 BE 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra