Task 38602040

Name MCL1_A03_A40_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1-4-6-RND7911_1
Workunit 31556505
Created 9 Apr 2026, 20:38:14 UTC
Sent 9 Apr 2026, 20:38:29 UTC
Report deadline 14 Apr 2026, 20:38:29 UTC
Received 10 Apr 2026, 1:26:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 552686
Run time 4 hours 6 min 8 sec
CPU time 4 hours 6 min 8 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,159.61 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 471.31 MB
Peak swap size 2.66 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:41:16 (11784): wrapper (7.9.26016): starting
06:41:16 (11784): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A40_0.pdb
QB_A03_A40_0.xml
QB_A03_A40.inpcrd
QB_A03_A40_input.yaml
QB_A03_A40.pdb
QB_A03_A40.prmtop
QB_A03_A40_sys.xml
run.bat
run.sh
06:45:32 (11784): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:45:32 (11784): 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:\boincdata\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 'E:\boincdata\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: Exiting with failure status due to previous errors
11:25:43 (11784): C:/Windows/system32/cmd.exe exited; CPU time 14768.156250
11:25:43 (11784): 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: 355501791 bytes.
Dumping objects ->
{3835256} normal block at 0x000002106DF622C0, 48 bytes long.
 Data: <PATH=E:\boincdat> 50 41 54 48 3D 45 3A 5C 62 6F 69 6E 63 64 61 74 
{3835245} normal block at 0x000002106DFF69D0, 32 bytes long.
 Data: <HOME=E:\boincdat> 48 4F 4D 45 3D 45 3A 5C 62 6F 69 6E 63 64 61 74 
{3835234} normal block at 0x000002106DFF6550, 32 bytes long.
 Data: <TMP=E:\boincdata> 54 4D 50 3D 45 3A 5C 62 6F 69 6E 63 64 61 74 61 
{3835223} normal block at 0x000002106DFF7330, 32 bytes long.
 Data: <TEMP=E:\boincdat> 54 45 4D 50 3D 45 3A 5C 62 6F 69 6E 63 64 61 74 
{3835212} normal block at 0x000002106DFF6310, 32 bytes long.
 Data: <TMPDIR=E:\boincd> 54 4D 50 44 49 52 3D 45 3A 5C 62 6F 69 6E 63 64 
{3835181} normal block at 0x000002106DF61D80, 48 bytes long.
 Data: <PATH=E:\boincdat> 50 41 54 48 3D 45 3A 5C 62 6F 69 6E 63 64 61 74 
..\api\boinc_api.cpp(309) : {3835168} normal block at 0x000002106B729B20, 8 bytes long.
 Data: <  &#193;k    > 00 00 C1 6B 10 02 00 00 
{3833959} normal block at 0x000002106B729CB0, 8 bytes long.
 Data: < &#150; n    > 10 96 03 6E 10 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002106B727320, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002106B728F40, 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 0x000002106B739EA0, 16 bytes long.
 Data: <&#168;&#175;sk            > A8 AF 73 6B 10 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002106B73AA80, 16 bytes long.
 Data: < &#175;sk            > 80 AF 73 6B 10 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002106B734700, 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 0x000002106B73A9E0, 16 bytes long.
 Data: <X&#175;sk            > 58 AF 73 6B 10 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002106B73A710, 16 bytes long.
 Data: <0&#175;sk            > 30 AF 73 6B 10 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002106B73A6C0, 16 bytes long.
 Data: < &#175;sk            > 08 AF 73 6B 10 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002106B73AB20, 16 bytes long.
 Data: <&#224;&#174;sk            > E0 AE 73 6B 10 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002106B736050, 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 0x000002106B73A8F0, 16 bytes long.
 Data: <8&#150;rk            > 38 96 72 6B 10 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002106B734040, 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 0x000002106B73A030, 16 bytes long.
 Data: < &#150;rk            > 10 96 72 6B 10 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002106B73A260, 16 bytes long.
 Data: <&#232;&#149;rk            > E8 95 72 6B 10 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002106B739E00, 16 bytes long.
 Data: <&#192;&#149;rk            > C0 95 72 6B 10 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002106B73A670, 16 bytes long.
 Data: < &#149;rk            > 98 95 72 6B 10 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002106B73A3A0, 16 bytes long.
 Data: <p&#149;rk            > 70 95 72 6B 10 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002106B73AB70, 16 bytes long.
 Data: <H&#149;rk            > 48 95 72 6B 10 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002106B734820, 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 0x000002106B73A850, 16 bytes long.
 Data: < &#149;rk            > 20 95 72 6B 10 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002106B729520, 320 bytes long.
 Data: <P&#168;sk     Hsk    > 50 A8 73 6B 10 02 00 00 20 48 73 6B 10 02 00 00 
{275} normal block at 0x000002106B739DB0, 16 bytes long.
 Data: <&#192;&#174;sk            > C0 AE 73 6B 10 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002106B73A2B0, 16 bytes long.
 Data: < &#174;sk            > 98 AE 73 6B 10 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002106B733F20, 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 0x000002106B73A620, 16 bytes long.
 Data: <p&#174;sk            > 70 AE 73 6B 10 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002106B7349A0, 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 0x000002106B739F90, 16 bytes long.
 Data: <&#184;&#173;sk            > B8 AD 73 6B 10 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002106B73A3F0, 16 bytes long.
 Data: < &#173;sk            > 90 AD 73 6B 10 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002106B73A7B0, 16 bytes long.
 Data: <h&#173;sk            > 68 AD 73 6B 10 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002106B73A940, 16 bytes long.
 Data: <@&#173;sk            > 40 AD 73 6B 10 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002106B739D60, 16 bytes long.
 Data: < &#173;sk            > 18 AD 73 6B 10 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002106B739CC0, 16 bytes long.
 Data: <&#240;&#172;sk            > F0 AC 73 6B 10 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002106B73A210, 16 bytes long.
 Data: <0ask            > 30 61 73 6B 10 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002106B736130, 40 bytes long.
 Data: < &#162;sk      &#246;m    > 10 A2 73 6B 10 02 00 00 80 1D F6 6D 10 02 00 00 
{261} normal block at 0x000002106B73A1C0, 16 bytes long.
 Data: <&#208;&#172;sk            > D0 AC 73 6B 10 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002106B73A990, 16 bytes long.
 Data: <&#168;&#172;sk            > A8 AC 73 6B 10 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002106B733EC0, 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 0x000002106B73A800, 16 bytes long.
 Data: < &#172;sk            > 80 AC 73 6B 10 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002106B73AC80, 992 bytes long.
 Data: < &#168;sk    &#192;>sk    > 00 A8 73 6B 10 02 00 00 C0 3E 73 6B 10 02 00 00 
{93} normal block at 0x000002106B734280, 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 0x000002106B729AD0, 16 bytes long.
 Data: <Pgsk            > 50 67 73 6B 10 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002106B736750, 40 bytes long.
 Data: <&#208;&#154;rk     Bsk    > D0 9A 72 6B 10 02 00 00 80 42 73 6B 10 02 00 00 
{70} normal block at 0x000002106B72A750, 16 bytes long.
 Data: < &#234;"\&#247;           > 80 EA 22 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002106B72A0C0, 16 bytes long.
 Data: <@&#233;"\&#247;           > 40 E9 22 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002106B729A80, 16 bytes long.
 Data: <&#248;W \&#247;           > F8 57 1F 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002106B72A070, 16 bytes long.
 Data: <&#216;W \&#247;           > D8 57 1F 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002106B72A2A0, 16 bytes long.
 Data: <P  \&#247;           > 50 04 1F 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002106B729850, 16 bytes long.
 Data: <0  \&#247;           > 30 04 1F 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002106B729DA0, 16 bytes long.
 Data: <&#224;  \&#247;           > E0 02 1F 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002106B72A250, 16 bytes long.
 Data: <   \&#247;           > 10 04 1F 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002106B72A480, 16 bytes long.
 Data: <p  \&#247;           > 70 04 1F 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002106B72A7A0, 16 bytes long.
 Data: < &#192; \&#247;           > 18 C0 1D 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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